espresso-5.1/ 0000755 0001750 0001750 00000000000 12364233502 011302 5 ustar mba mba espresso-5.1/pseudo/ 0000755 0001750 0001750 00000000000 12341373043 012601 5 ustar mba mba espresso-5.1/pseudo/Pt.rel-pbe-n-rrkjus.UPF 0000644 0001750 0001750 00003132404 12341373031 016642 0 ustar mba mba
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 2Sep2007
Pt
2 The Pseudo was generated with a Fully-Relativistic Calculation
0 2.6000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
5D 3 2 4.00 2.10000000000 2.40000000000 -0.64797028262
5D 3 2 0.00 2.10000000000 2.40000000000 -0.20000000000
5D 3 2 4.00 2.10000000000 2.40000000000 -0.54452487475
5D 3 2 0.00 2.10000000000 2.40000000000 -0.20000000000
6P 2 1 0.00 3.30000000000 3.30000000000 -0.11873242514
6P 2 1 0.00 3.40000000000 3.40000000000 -0.07447049527
6S 1 0 2.00 2.60000000000 2.60000000000 -0.47650100725
0 Version Number
Pt Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
10.00000000000 Z valence
-89.74702787920 Total energy
27.476 227.928 Suggested cutoff for wfc and rho
2 Max angular momentum component
1277 Number of points in mesh
3 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
5D 2 4.00
5D 2 4.00
6S 0 2.00
1.16907944302E-05 1.18378465214E-05 1.19867483002E-05 1.21375230328E-05
1.22901942781E-05 1.24447858913E-05 1.26013220275E-05 1.27598271460E-05
1.29203260134E-05 1.30828437081E-05 1.32474056237E-05 1.34140374734E-05
1.35827652937E-05 1.37536154487E-05 1.39266146342E-05 1.41017898815E-05
1.42791685621E-05 1.44587783919E-05 1.46406474353E-05 1.48248041095E-05
1.50112771896E-05 1.52000958123E-05 1.53912894809E-05 1.55848880698E-05
1.57809218291E-05 1.59794213896E-05 1.61804177672E-05 1.63839423680E-05
1.65900269932E-05 1.67987038437E-05 1.70100055260E-05 1.72239650562E-05
1.74406158660E-05 1.76599918075E-05 1.78821271587E-05 1.81070566286E-05
1.83348153629E-05 1.85654389495E-05 1.87989634236E-05 1.90354252741E-05
1.92748614484E-05 1.95173093591E-05 1.97628068891E-05 2.00113923979E-05
2.02631047274E-05 2.05179832083E-05 2.07760676658E-05 2.10373984261E-05
2.13020163227E-05 2.15699627028E-05 2.18412794334E-05 2.21160089083E-05
2.23941940546E-05 2.26758783393E-05 2.29611057762E-05 2.32499209325E-05
2.35423689363E-05 2.38384954831E-05 2.41383468433E-05 2.44419698694E-05
2.47494120029E-05 2.50607212825E-05 2.53759463507E-05 2.56951364622E-05
2.60183414910E-05 2.63456119386E-05 2.66769989417E-05 2.70125542801E-05
2.73523303851E-05 2.76963803474E-05 2.80447579254E-05 2.83975175540E-05
2.87547143524E-05 2.91164041334E-05 2.94826434119E-05 2.98534894133E-05
3.02290000832E-05 3.06092340959E-05 3.09942508636E-05 3.13841105462E-05
3.17788740598E-05 3.21786030872E-05 3.25833600868E-05 3.29932083027E-05
3.34082117745E-05 3.38284353473E-05 3.42539446820E-05 3.46848062653E-05
3.51210874201E-05 3.55628563163E-05 3.60101819811E-05 3.64631343101E-05
3.69217840781E-05 3.73862029499E-05 3.78564634920E-05 3.83326391835E-05
3.88148044279E-05 3.93030345645E-05 3.97974058801E-05 4.02979956214E-05
4.08048820065E-05 4.13181442375E-05 4.18378625125E-05 4.23641180387E-05
4.28969930445E-05 4.34365707928E-05 4.39829355936E-05 4.45361728175E-05
4.50963689091E-05 4.56636114001E-05 4.62379889233E-05 4.68195912263E-05
4.74085091857E-05 4.80048348211E-05 4.86086613096E-05 4.92200830003E-05
4.98391954292E-05 5.04660953337E-05 5.11008806683E-05 5.17436506195E-05
5.23945056213E-05 5.30535473713E-05 5.37208788460E-05 5.43966043172E-05
5.50808293686E-05 5.57736609117E-05 5.64752072027E-05 5.71855778597E-05
5.79048838796E-05 5.86332376555E-05 5.93707529940E-05 6.01175451335E-05
6.08737307617E-05 6.16394280342E-05 6.24147565927E-05 6.31998375839E-05
6.39947936783E-05 6.47997490895E-05 6.56148295932E-05 6.64401625476E-05
6.72758769126E-05 6.81221032702E-05 6.89789738450E-05 6.98466225248E-05
7.07251848815E-05 7.16147981923E-05 7.25156014609E-05 7.34277354399E-05
7.43513426518E-05 7.52865674123E-05 7.62335558522E-05 7.71924559403E-05
7.81634175066E-05 7.91465922660E-05 8.01421338414E-05 8.11501977883E-05
8.21709416187E-05 8.32045248259E-05 8.42511089094E-05 8.53108574000E-05
8.63839358857E-05 8.74705120371E-05 8.85707556340E-05 8.96848385917E-05
9.08129349878E-05 9.19552210899E-05 9.31118753822E-05 9.42830785946E-05
9.54690137298E-05 9.66698660926E-05 9.78858233187E-05 9.91170754038E-05
1.00363814734E-04 1.01626236114E-04 1.02904536800E-04 1.04198916529E-04
1.05509577552E-04 1.06836724660E-04 1.08180565224E-04 1.09541309221E-04
1.10919169271E-04 1.12314360666E-04 1.13727101409E-04 1.15157612243E-04
1.16606116688E-04 1.18072841077E-04 1.19558014586E-04 1.21061869279E-04
1.22584640135E-04 1.24126565091E-04 1.25687885075E-04 1.27268844046E-04
1.28869689034E-04 1.30490670172E-04 1.32132040744E-04 1.33794057215E-04
1.35476979280E-04 1.37181069899E-04 1.38906595339E-04 1.40653825217E-04
1.42423032542E-04 1.44214493755E-04 1.46028488776E-04 1.47865301045E-04
1.49725217569E-04 1.51608528963E-04 1.53515529497E-04 1.55446517146E-04
1.57401793629E-04 1.59381664463E-04 1.61386439006E-04 1.63416430508E-04
1.65471956160E-04 1.67553337142E-04 1.69660898674E-04 1.71794970066E-04
1.73955884772E-04 1.76143980439E-04 1.78359598961E-04 1.80603086533E-04
1.82874793705E-04 1.85175075436E-04 1.87504291149E-04 1.89862804789E-04
1.92250984878E-04 1.94669204575E-04 1.97117841731E-04 1.99597278951E-04
2.02107903652E-04 2.04650108124E-04 2.07224289592E-04 2.09830850277E-04
2.12470197458E-04 2.15142743541E-04 2.17848906115E-04 2.20589108024E-04
2.23363777429E-04 2.26173347880E-04 2.29018258376E-04 2.31898953441E-04
2.34815883189E-04 2.37769503397E-04 2.40760275573E-04 2.43788667032E-04
2.46855150966E-04 2.49960206520E-04 2.53104318865E-04 2.56287979275E-04
2.59511685203E-04 2.62775940359E-04 2.66081254791E-04 2.69428144960E-04
2.72817133825E-04 2.76248750923E-04 2.79723532449E-04 2.83242021347E-04
2.86804767387E-04 2.90412327255E-04 2.94065264640E-04 2.97764150321E-04
3.01509562257E-04 3.05302085674E-04 3.09142313164E-04 3.13030844770E-04
3.16968288081E-04 3.20955258333E-04 3.24992378496E-04 3.29080279380E-04
3.33219599728E-04 3.37410986315E-04 3.41655094056E-04 3.45952586100E-04
3.50304133940E-04 3.54710417513E-04 3.59172125311E-04 3.63689954484E-04
3.68264610952E-04 3.72896809515E-04 3.77587273963E-04 3.82336737191E-04
3.87145941312E-04 3.92015637774E-04 3.96946587477E-04 4.01939560891E-04
4.06995338180E-04 4.12114709319E-04 4.17298474219E-04 4.22547442855E-04
4.27862435389E-04 4.33244282298E-04 4.38693824509E-04 4.44211913521E-04
4.49799411549E-04 4.55457191650E-04 4.61186137864E-04 4.66987145351E-04
4.72861120529E-04 4.78808981219E-04 4.84831656786E-04 4.90930088286E-04
4.97105228612E-04 5.03358042641E-04 5.09689507387E-04 5.16100612157E-04
5.22592358697E-04 5.29165761356E-04 5.35821847243E-04 5.42561656383E-04
5.49386241885E-04 5.56296670106E-04 5.63294020813E-04 5.70379387357E-04
5.77553876840E-04 5.84818610292E-04 5.92174722842E-04 5.99623363897E-04
6.07165697322E-04 6.14802901623E-04 6.22536170128E-04 6.30366711177E-04
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8.19587964189E-04 8.29897111679E-04 8.40335932282E-04 8.50906057084E-04
8.61609137689E-04 8.72446846474E-04 8.83420876855E-04 8.94532943544E-04
9.05784782826E-04 9.17178152823E-04 9.28714833772E-04 9.40396628304E-04
9.52225361722E-04 9.64202882290E-04 9.76331061521E-04 9.88611794466E-04
1.00104700001E-03 1.01363862119E-03 1.02638862547E-03 1.03929900506E-03
1.05237177723E-03 1.06560898463E-03 1.07901269561E-03 1.09258500451E-03
1.10632803204E-03 1.12024392558E-03 1.13433485951E-03 1.14860303558E-03
1.16305068320E-03 1.17768005986E-03 1.19249345142E-03 1.20749317251E-03
1.22268156687E-03 1.23806100770E-03 1.25363389809E-03 1.26940267133E-03
1.28536979132E-03 1.30153775295E-03 1.31790908250E-03 1.33448633803E-03
1.35127210977E-03 1.36826902052E-03 1.38547972609E-03 1.40290691568E-03
1.42055331234E-03 1.43842167334E-03 1.45651479065E-03 1.47483549136E-03
1.49338663812E-03 1.51217112958E-03 1.53119190086E-03 1.55045192398E-03
1.56995420837E-03 1.58970180130E-03 1.60969778837E-03 1.62994529400E-03
1.65044748189E-03 1.67120755557E-03 1.69222875882E-03 1.71351437626E-03
1.73506773380E-03 1.75689219921E-03 1.77899118260E-03 1.80136813698E-03
1.82402655880E-03 1.84696998848E-03 1.87020201098E-03 1.89372625634E-03
1.91754640029E-03 1.94166616476E-03 1.96608931852E-03 1.99081967774E-03
2.01586110658E-03 2.04121751783E-03 2.06689287346E-03 2.09289118531E-03
2.11921651566E-03 2.14587297791E-03 2.17286473717E-03 2.20019601097E-03
2.22787106988E-03 2.25589423817E-03 2.28426989452E-03 2.31300247270E-03
2.34209646221E-03 2.37155640907E-03 2.40138691644E-03 2.43159264539E-03
2.46217831565E-03 2.49314870628E-03 2.52450865646E-03 2.55626306626E-03
2.58841689737E-03 2.62097517388E-03 2.65394298309E-03 2.68732547630E-03
2.72112786957E-03 2.75535544462E-03 2.79001354955E-03 2.82510759979E-03
2.86064307883E-03 2.89662553917E-03 2.93306060314E-03 2.96995396381E-03
3.00731138582E-03 3.04513870635E-03 3.08344183600E-03 3.12222675972E-03
3.16149953771E-03 3.20126630644E-03 3.24153327955E-03 3.28230674882E-03
3.32359308520E-03 3.36539873977E-03 3.40773024473E-03 3.45059421448E-03
3.49399734659E-03 3.53794642290E-03 3.58244831053E-03 3.62750996300E-03
3.67313842128E-03 3.71934081492E-03 3.76612436312E-03 3.81349637592E-03
3.86146425528E-03 3.91003549630E-03 3.95921768831E-03 4.00901851614E-03
4.05944576127E-03 4.11050730306E-03 4.16221111998E-03 4.21456529085E-03
4.26757799613E-03 4.32125751915E-03 4.37561224745E-03 4.43065067406E-03
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9.95884757219E-02 1.00841144538E-01 1.02109569988E-01 1.03393950266E-01
1.04694486059E-01 1.06011380578E-01 1.07344839591E-01 1.08695071454E-01
1.10062287143E-01 1.11446700289E-01 1.12848527208E-01 1.14267986938E-01
1.15705301275E-01 1.17160694800E-01 1.18634394922E-01 1.20126631909E-01
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5D
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5D
5 1 Beta L
1017
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1.19404957511E-02 1.22423062156E-02 1.25517389678E-02 1.28689758513E-02
1.31942207379E-02 1.35276673680E-02 1.38695324183E-02 1.42200152804E-02
1.45793426691E-02 1.49477313907E-02 1.53254114061E-02 1.57126137786E-02
1.61095819017E-02 1.65165551858E-02 1.69337904985E-02 1.73615416580E-02
1.78000727310E-02 1.82496584678E-02 1.87105695144E-02 1.91830947144E-02
1.96675236792E-02 2.01641546665E-02 2.06732941105E-02 2.11952539557E-02
2.17303570678E-02 2.22789323028E-02 2.28413133245E-02 2.34178527944E-02
2.40088982837E-02 2.46148147775E-02 2.52359745099E-02 2.58727587853E-02
2.65255573779E-02 2.71947690730E-02 2.78808065367E-02 2.85840870878E-02
2.93050422222E-02 3.00441118562E-02 3.08017498609E-02 3.15784152096E-02
3.23745849334E-02 3.31907444304E-02 3.40273892889E-02 3.48850320255E-02
3.57641909403E-02 3.66654060811E-02 3.75892174448E-02 3.85361990983E-02
3.95069099681E-02 4.05019538548E-02 4.15219231202E-02 4.25674409376E-02
4.36391351634E-02 4.47376633739E-02 4.58636822841E-02 4.70178672640E-02
4.82009226626E-02 4.94135612706E-02 5.06565067099E-02 5.19305062515E-02
5.32363380528E-02 5.45747706453E-02 5.59466124505E-02 5.73526841180E-02
5.87938349277E-02 6.02709049158E-02 6.17848051883E-02 6.33364135298E-02
6.49266579293E-02 6.65564982215E-02 6.82268881546E-02 6.99388232450E-02
7.16933173435E-02 7.34914023073E-02 7.53341529025E-02 7.72226435306E-02
7.91579909984E-02 8.11413289876E-02 8.31738296781E-02 8.52566751743E-02
8.73910899232E-02 8.95783112893E-02 9.18196267842E-02 9.41163324166E-02
9.64697557704E-02 9.88812748135E-02 1.01352274549E-01 1.03884180274E-01
1.06478453973E-01 1.09136583993E-01 1.11860099532E-01 1.14650548243E-01
1.17509530899E-01 1.20438671061E-01 1.23439632392E-01 1.26514116299E-01
1.29663856228E-01 1.32890628115E-01 1.36196241396E-01 1.39582552603E-01
1.43051449728E-01 1.46604857985E-01 1.50244761376E-01 1.53973160595E-01
1.57792117988E-01 1.61703729352E-01 1.65710134296E-01 1.69813519746E-01
1.74016113512E-01 1.78320189306E-01 1.82728069138E-01 1.87242115762E-01
1.91864744540E-01 1.96598414402E-01 2.01445630098E-01 2.06408952747E-01
2.11490978845E-01 2.16694369578E-01 2.22021822813E-01 2.27476089055E-01
2.33059977806E-01 2.38776334500E-01 2.44628067930E-01 2.50618128218E-01
2.56749525179E-01 2.63025312236E-01 2.69448598058E-01 2.76022543325E-01
2.82750354491E-01 2.89635296636E-01 2.96680680724E-01 3.03889865934E-01
3.11266269539E-01 3.18813352040E-01 3.26534624673E-01 3.34433646122E-01
3.42514028047E-01 3.50779420201E-01 3.59233526852E-01 3.67880092263E-01
3.76722904012E-01 3.85765794638E-01 3.95012635328E-01 4.04467334741E-01
4.14133842888E-01 4.24016139840E-01 4.34118241394E-01 4.44444192130E-01
4.54998064704E-01 4.65783956675E-01 4.76805984742E-01 4.88068287906E-01
4.99575014634E-01 5.11330328236E-01 5.23338394163E-01 5.35603383683E-01
5.48129460950E-01 5.60920783502E-01 5.73981495926E-01 5.87315720324E-01
6.00927554350E-01 6.14821061625E-01 6.29000265825E-01 6.43469142644E-01
6.58231611843E-01 6.73291527635E-01 6.88652671501E-01 7.04318740585E-01
7.20293338161E-01 7.36579963018E-01 7.53181998077E-01 7.70102697195E-01
7.87345172769E-01 8.04912384931E-01 8.22807121651E-01 8.41031989107E-01
8.59589393851E-01 8.78481524921E-01 8.97710339384E-01 9.17277542142E-01
9.37184565107E-01 9.57432551785E-01 9.78022331305E-01 9.98954400771E-01
1.02022889661E+00 1.04184557732E+00 1.06380379238E+00 1.08610245967E+00
1.10874003587E+00 1.13171448961E+00 1.15502327148E+00 1.17866328092E+00
1.20263083885E+00 1.22692164892E+00 1.25153076844E+00 1.27645256841E+00
1.30168069864E+00 1.32720805145E+00 1.35302671759E+00 1.37912795196E+00
1.40550212687E+00 1.43213869315E+00 1.45902613429E+00 1.48615192313E+00
1.51350247602E+00 1.54106310580E+00 1.56881797682E+00 1.59675005412E+00
1.62484105868E+00 1.65307141658E+00 1.68142021170E+00 1.70986513670E+00
1.73838244457E+00 1.76694690211E+00 1.79553174096E+00 1.82410861384E+00
1.85264754904E+00 1.88111690786E+00 1.90948334514E+00 1.93771177097E+00
1.96576531668E+00 1.99360530420E+00 2.02119122019E+00 2.04848069496E+00
2.07542948631E+00 2.10199147296E+00 2.12811865046E+00 2.15376114092E+00
2.17886720774E+00 2.20338328303E+00 2.22725400627E+00 2.25042227489E+00
2.27282930987E+00 2.29441473650E+00 2.31511668195E+00 2.33487189106E+00
2.35361586369E+00 2.37128301120E+00 2.38780684035E+00 2.40312015874E+00
2.41715531112E+00 2.42984444310E+00 2.44111979715E+00 2.45091404274E+00
2.45916064078E+00 2.46579424818E+00 2.47075116000E+00 2.47396979532E+00
2.47539122685E+00 2.47495975525E+00 2.47262353278E+00 2.46833523455E+00
2.46205278014E+00 2.45374010775E+00 2.44336799737E+00 2.43091494828E+00
2.41636810528E+00 2.39972423635E+00 2.38099075698E+00 2.36018679966E+00
2.33734432483E+00 2.31250926674E+00 2.28574270910E+00 2.25712208340E+00
2.22674237693E+00 2.19471734474E+00 2.16118070640E+00 2.12628731707E+00
2.09021429245E+00 2.05316206739E+00 2.01535536791E+00 1.97704406736E+00
1.93850390096E+00 1.90003700684E+00 1.86197225669E+00 1.82466534253E+00
1.78849857460E+00 1.75388034988E+00 1.72124424496E+00 1.69104768231E+00
1.66377012410E+00 1.63991073790E+00 1.61998548551E+00 1.60452358313E+00
1.59406328107E+00 1.58914692069E+00 1.59031522244E+00 1.59810077274E+00
1.61302068239E+00 1.63556839936E+00 1.66620467760E+00 1.70534771247E+00
1.75336248094E+00 1.81054934267E+00 1.87713198414E+00 1.95324482461E+00
2.03892002489E+00 2.13407428831E+00 2.23849567449E+00 2.35183069091E+00
2.47357197485E+00 2.60304691503E+00 2.73940761580E+00 2.88162264251E+00
3.02847102758E+00 3.17853905509E+00 3.33022035848E+00 3.48171989165E+00
3.63106232916E+00 3.77610543815E+00 3.91455893729E+00 4.04400929282E+00
4.16195082996E+00 4.26582342389E+00 4.35305689373E+00 4.42112205674E+00
4.46758818667E+00 4.49018638780E+00 4.48687812043E+00 4.45592781000E+00
4.39597814356E+00 4.30612629359E+00 4.18599893528E+00 4.03582352106E+00
3.85649285920E+00 3.64961961665E+00 3.41757690639E+00 3.16352064799E+00
2.89138886648E+00 2.60587251962E+00 2.31235178205E+00 2.01679093310E+00
1.72558406560E+00 1.44534270366E+00 1.18261506423E+00 9.43525091833E-01
7.33317528480E-01 5.55793178747E-01 4.12616238088E-01 3.02473141844E-01
2.20059929363E-01 1.57298701694E-01 1.11639087044E-01 8.22094956279E-02
6.79177328845E-02 6.74472565570E-02 7.92561830748E-02 1.01579421255E-01
1.32434310087E-01 1.69630130022E-01 2.10781839435E-01 2.53328360866E-01
2.94555702053E-01 3.31625146802E-01 3.61606681663E-01 3.81517742492E-01
3.88367309791E-01 3.79204893835E-01 3.51177399431E-01 3.01562002608E-01
2.28080232367E-01 1.26522118783E-01 1.45373050181E-02 -1.43677064937E-03
1.47556125994E-04 -9.02120411457E-06 6.91376935955E-06 5.66311847810E-06
6.03951900278E-06 6.18351565946E-06 6.28520444003E-06 6.33145346319E-06
6.32940491556E-06
3.40 3.40
6P
8 Number of nonzero Dij
1 1 -2.76801641410E+00
1 2 -4.81511968938E+00
2 2 -8.53110063635E+00
3 3 -2.60411026024E+00
3 4 -3.35334485262E+00
4 4 -4.33249127866E+00
5 5 3.98477616209E-02
6 6 5.26500399833E-02
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 2 i j (l(j))
3.64379416709E-01 Q_int
1.06215238861E-29 1.14487722550E-29 1.23404501606E-29 1.33015756428E-29
1.43375575671E-29 1.54542260638E-29 1.66578653382E-29 1.79552490355E-29
1.93536783603E-29 2.08610231657E-29 2.24857662414E-29 2.42370510518E-29
2.61247331927E-29 2.81594358542E-29 3.03526096048E-29 3.27165968307E-29
3.52647011943E-29 3.80112625025E-29 4.09717374061E-29 4.41627863838E-29
4.76023675014E-29 5.13098374737E-29 5.53060605966E-29 5.96135261642E-29
6.42564750299E-29 6.92610360255E-29 7.46553730046E-29 8.04698433389E-29
8.67371687579E-29 9.34926194953E-29 1.00774212777E-28 1.08622926769E-28
1.17082931185E-28 1.26201835861E-28 1.36030958685E-28 1.46625614393E-28
1.58045425865E-28 1.70354659657E-28 1.83622587670E-28 1.97923876990E-28
2.13339010085E-28 2.29954737731E-28 2.47864567216E-28 2.67169288562E-28
2.87977541738E-28 3.10406428043E-28 3.34582169113E-28 3.60640817247E-28
3.88729021063E-28 4.19004850782E-28 4.51638687790E-28 4.86814183482E-28
5.24729292787E-28 5.65597388184E-28 6.09648460488E-28 6.57130413152E-28
7.08310457380E-28 7.63476615892E-28 8.22939343815E-28 8.87033275810E-28
9.56119109271E-28 1.03058563421E-27 1.11085192120E-27 1.19736967980E-27
1.29062580056E-27 1.39114509509E-27 1.49949324952E-27 1.61628000796E-27
1.74216260390E-27 1.87784945893E-27 2.02410416944E-27 2.18174980388E-27
2.35167353470E-27 2.53483163099E-27 2.73225484008E-27 2.94505418815E-27
3.17442723275E-27 3.42166480215E-27 3.68815825968E-27 3.97540733385E-27
4.28502855824E-27 4.61876436875E-27 4.97849290947E-27 5.36623860209E-27
5.78418353871E-27 6.23467976180E-27 6.72026250066E-27 7.24366443877E-27
7.80783109236E-27 8.41593738666E-27 9.07140552329E-27 9.77792423910E-27
1.05394695651E-26 1.13603272021E-26 1.22451166391E-26 1.31988171499E-26
1.42267958152E-26 1.53348377258E-26 1.65291785396E-26 1.78165395734E-26
1.92041656280E-26 2.06998657595E-26 2.23120572255E-26 2.40498128547E-26
2.59229121052E-26 2.79418961002E-26 3.01181269489E-26 3.24638516891E-26
3.49922712085E-26 3.77176145348E-26 4.06552189116E-26 4.38216161103E-26
4.72346254658E-26 5.09134541562E-26 5.48788052947E-26 5.91529944390E-26
6.37600751746E-26 6.87259744804E-26 7.40786386361E-26 7.98481904934E-26
8.60670989970E-26 9.27703619073E-26 9.99957027562E-26 1.07783783140E-25
1.16178431550E-25 1.25226890022E-25 1.34980079996E-25 1.45492888887E-25
1.56824478969E-25 1.69038620320E-25 1.82204049696E-25 1.96394857356E-25
2.11690904017E-25 2.28178270279E-25 2.45949741059E-25 2.65105327744E-25
2.85752831027E-25 3.08008447565E-25 3.31997423892E-25 3.57854761262E-25
3.85725975389E-25 4.15767915352E-25 4.48149646289E-25 4.83053400833E-25
5.20675604648E-25 5.61227981847E-25 6.04938746494E-25 6.52053886912E-25
7.02838550016E-25 7.57578533461E-25 8.16581894012E-25 8.80180681172E-25
9.48732805837E-25 1.02262405449E-24 1.10227026027E-24 1.18811964311E-24
1.28065533220E-24 1.38039808480E-24 1.48790921695E-24 1.60379376228E-24
1.72870387695E-24 1.86334250977E-24 2.00846735810E-24 2.16489513192E-24
2.33350614999E-24 2.51524929392E-24 2.71114734817E-24 2.92230275590E-24
3.14990382313E-24 3.39523140605E-24 3.65966611927E-24 3.94469610540E-24
4.25192540976E-24 4.58308300736E-24 4.94003253300E-24 5.32478276906E-24
5.73949895022E-24 6.18651494865E-24 6.66834640815E-24 7.18770490130E-24
7.74751318921E-24 8.35092166973E-24 9.00132610680E-24 9.70238674052E-24
1.04580488857E-23 1.12725651346E-23 1.21505192890E-23 1.30968521563E-23
1.41168893543E-23 1.52163712821E-23 1.64014854250E-23 1.76789011751E-23
1.90558073646E-23 2.05399527218E-23 2.21396894778E-23 2.38640203706E-23
2.57226493084E-23 2.77260359801E-23 2.98854547187E-23 3.22130579489E-23
3.47219445766E-23 3.74262337050E-23 4.03411440915E-23 4.34830797935E-23
4.68697224844E-23 5.05201309596E-23 5.44548483927E-23 5.86960179448E-23
6.32675073781E-23 6.81950433754E-23 7.35063563199E-23 7.92313363523E-23
8.54022015813E-23 9.20536793957E-23 9.92232018971E-23 1.06951116555E-22
1.15280913265E-22 1.24259469100E-22 1.33937312110E-22 1.44368905682E-22
1.55612955034E-22 1.67732737593E-22 1.80796459093E-22 1.94877637413E-22
2.10055516311E-22 2.26415511374E-22 2.44049690713E-22 2.63057293082E-22
2.83545286363E-22 3.05628969538E-22 3.29432621553E-22 3.55090200712E-22
3.82746098550E-22 4.12555952409E-22 4.44687521316E-22 4.79321630064E-22
5.16653186831E-22 5.56892280052E-22 6.00265360718E-22 6.47016516766E-22
6.97408846707E-22 7.51725940259E-22 8.10273474279E-22 8.73380933006E-22
9.41403462276E-22 1.01472386815E-21 1.09375477123E-21 1.17894092868E-21
1.27076173723E-21 1.36973393101E-21 1.47641448953E-21 1.59140377216E-21
1.71534889678E-21 1.84894738146E-21 1.99295106988E-21 2.14817036241E-21
2.31547877677E-21 2.49581786383E-21 2.69020250636E-21 2.89972663040E-21
3.12556936147E-21 3.36900166027E-21 3.63139347518E-21 3.91422145183E-21
4.21907724310E-21 4.54767646641E-21 4.90186835856E-21 5.28364618253E-21
5.69515844491E-21 6.13872098683E-21 6.61683001672E-21 7.13217615805E-21
7.68765959117E-21 8.28640637445E-21 8.93178603663E-21 9.62743053925E-21
1.03772547160E-20 1.11854783042E-20 1.20566496914E-20 1.29956715126E-20
1.40078282402E-20 1.50988159232E-20 1.62747742424E-20 1.75423210621E-20
1.89085896736E-20 2.03812689379E-20 2.19686465566E-20 2.36796557116E-20
2.55239253378E-20 2.75118343112E-20 2.96545698579E-20 3.19641905107E-20
3.44536939711E-20 3.71370902552E-20 4.00294805365E-20 4.31471421307E-20
4.65076200974E-20 5.01298259781E-20 5.40341442230E-20 5.82425469070E-20
6.27787173810E-20 6.76681835526E-20 7.29384615479E-20 7.86192105622E-20
8.47423997711E-20 9.13424882408E-20 9.84566188516E-20 1.06124827324E-19
1.14390267525E-19 1.23299454321E-19 1.32902525349E-19 1.43253523172E-19
1.54410699405E-19 1.66436842544E-19 1.79399631306E-19 1.93372015507E-19
2.08432626593E-19 2.24666220149E-19 2.42164152873E-19 2.61024896697E-19
2.81354592949E-19 3.03267649682E-19 3.26887385512E-19 3.52346723617E-19
3.79788939774E-19 4.09368468664E-19 4.41251772973E-19 4.75618280179E-19
5.12661392308E-19 5.52589574324E-19 5.95627527292E-19 6.42017452914E-19
6.92020416548E-19 7.45917816386E-19 8.04012967058E-19 8.66632806573E-19
9.34129736200E-19 1.00688360366E-18 1.08530384074E-18 1.16983176747E-18
1.26094307565E-18 1.35915050589E-18 1.46500673313E-18 1.57910747688E-18
1.70209485368E-18 1.83466099072E-18 1.97755192085E-18 2.13157178099E-18
2.29758733747E-18 2.47653286390E-18 2.66941539888E-18 2.87732041326E-18
3.10141791871E-18 3.34296905212E-18 3.60333317281E-18 3.88397551246E-18
4.18647542090E-18 4.51253525404E-18 4.86398995410E-18 5.24281737597E-18
5.65114941778E-18 6.09128401842E-18 6.56569808945E-18 7.07706145419E-18
7.62825187243E-18 8.22237123537E-18 8.86276302186E-18 9.55303111414E-18
1.02970600791E-17 1.10990370293E-17 1.19634751858E-17 1.28952392776E-17
1.38995729178E-17 1.49821281128E-17 1.61489970696E-17 1.74067464803E-17
1.87624544766E-17 2.02237504632E-17 2.17988580524E-17 2.34966413438E-17
2.53266548078E-17 2.72991970540E-17 2.94253687881E-17 3.17171352818E-17
3.41873937085E-17 3.68500457237E-17 3.97200756975E-17 4.28136350405E-17
4.61481330975E-17 4.97423351203E-17 5.36164678700E-17 5.77923334460E-17
6.22934319780E-17 6.71450938757E-17 7.23746223776E-17 7.80114472021E-17
8.40872901653E-17 9.06363436986E-17 9.76954632686E-17 1.05304374784E-16
1.13505898158E-16 1.22346188276E-16 1.31874994740E-16 1.42145941835E-16
1.53216830306E-16 1.65149962632E-16 1.78012493638E-16 1.91876808417E-16
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5D 2 4.00 Wavefunction
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1.32663948328E-15 1.37733302736E-15 1.42996367301E-15 1.48460544074E-15
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2.64404151375E-11 2.74507561628E-11 2.84997043337E-11 2.95887349063E-11
3.07193795088E-11 3.18932282963E-11 3.31119321869E-11 3.43772051833E-11
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1.01991923517E-10 1.05889238205E-10 1.09935477043E-10 1.14136330722E-10
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9.67671924584E-10 1.00464858426E-09 1.04303819484E-09 1.08289474794E-09
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2.04856058706E-09 2.12684011852E-09 2.20811086336E-09 2.29248712155E-09
2.38008756070E-09 2.47103538292E-09 2.56545849810E-09 2.66348970380E-09
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1.01202508264E-07 1.05069618410E-07 1.09084495991E-07 1.13252787330E-07
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3.35997998078E-07 3.48836858491E-07 3.62166298433E-07 3.76005062703E-07
3.90372612300E-07 4.05289151780E-07 4.20775657668E-07 4.36853907947E-07
4.53546512681E-07 4.70876945800E-07 4.88869578106E-07 5.07549711535E-07
5.26943614732E-07 5.47078559978E-07 5.67982861539E-07 5.89685915466E-07
6.12218240924E-07 6.35611523102E-07 6.59898657750E-07 6.85113797431E-07
7.11292399532E-07 7.38471276108E-07 7.66688645632E-07 7.95984186725E-07
8.26399093931E-07 8.57976135627E-07 8.90759714141E-07 9.24795928174E-07
9.60132637593E-07 9.96819530713E-07 1.03490819414E-06 1.07445218527E-06
1.11550710759E-06 1.15813068883E-06 1.20238286208E-06 1.24832585006E-06
1.29602425255E-06 1.34554513720E-06 1.39695813381E-06 1.45033553213E-06
1.50575238353E-06 1.56328660643E-06 1.62301909582E-06 1.68503383696E-06
1.74941802339E-06 1.81626217945E-06 1.88566028752E-06 1.95770992007E-06
2.03251237678E-06 2.11017282689E-06 2.19080045694E-06 2.27450862425E-06
2.36141501613E-06 2.45164181530E-06 2.54531587153E-06 2.64256887797E-06
2.74353756552E-06 2.84836387798E-06 2.95719518224E-06 3.07018447972E-06
3.18749061670E-06 3.30927849363E-06 3.43571931997E-06 3.56699084718E-06
3.70327761174E-06 3.84477118394E-06 3.99167047943E-06 4.14418198714E-06
4.30252008945E-06 4.46690735920E-06 4.63757486609E-06 4.81476250229E-06
4.99871932651E-06 5.18970390541E-06 5.38798467620E-06 5.59384033593E-06
5.80756021678E-06 6.02944470337E-06 6.25980564718E-06 6.49896681026E-06
6.74726431406E-06 7.00504711549E-06 7.27267750109E-06 7.55053158029E-06
7.83899983254E-06 8.13848763531E-06 8.44941585311E-06 8.77222141216E-06
9.10735792396E-06 9.45529630694E-06 9.81652547691E-06 1.01915529920E-05
1.05809058017E-05 1.09851309635E-05 1.14047964170E-05 1.18404917858E-05
1.22928291948E-05 1.27624441347E-05 1.32499963472E-05 1.37561707707E-05
1.42816784488E-05 1.48272576037E-05 1.53936745992E-05 1.59817250903E-05
1.65922350245E-05 1.72260619045E-05 1.78840959766E-05 1.85672614097E-05
1.92765176788E-05 2.00128608582E-05 2.07773249732E-05 2.15709835376E-05
2.23949510530E-05 2.32503844917E-05 2.41384849520E-05 2.50604993847E-05
2.60177222658E-05 2.70114974864E-05 2.80432201445E-05 2.91143385861E-05
3.02263563525E-05 3.13808343460E-05 3.25793929861E-05 3.38237144674E-05
3.51155451409E-05 3.64566979009E-05 3.78490548062E-05 3.92945696062E-05
4.07952705681E-05 4.23532632499E-05 4.39707334615E-05 4.56499503112E-05
4.73932693859E-05 4.92031360405E-05 5.10820887858E-05 5.30327628988E-05
5.50578939782E-05 5.71603218965E-05 5.93429946773E-05 6.16089726437E-05
6.39614326553E-05 6.64036725643E-05 6.89391158273E-05 7.15713161873E-05
7.43039627456E-05 7.71408850187E-05 8.00860583048E-05 8.31436091937E-05
8.63178213357E-05 8.96131413731E-05 9.30341851709E-05 9.65857441689E-05
1.00272792112E-04 1.04100491917E-04 1.08074202856E-04 1.12199488013E-04
1.16482121989E-04 1.20928098937E-04 1.25543640847E-04 1.30335206233E-04
1.35309499021E-04 1.40473477900E-04 1.45834365915E-04 1.51399660507E-04
1.57177143874E-04 1.63174893744E-04 1.69401294564E-04 1.75865049068E-04
1.82575190327E-04 1.89541094219E-04 1.96772492385E-04 2.04279485648E-04
2.12072557950E-04 2.20162590821E-04 2.28560878377E-04 2.37279142858E-04
2.46329550783E-04 2.55724729689E-04 2.65477785499E-04 2.75602320520E-04
2.86112452165E-04 2.97022832286E-04 3.08348667304E-04 3.20105739069E-04
3.32310426451E-04 3.44979727793E-04 3.58131284168E-04 3.71783403488E-04
3.85955085526E-04 4.00666047871E-04 4.15936752794E-04 4.31788435193E-04
4.48243131463E-04 4.65323709535E-04 4.83053899943E-04 5.01458328081E-04
5.20562547624E-04 5.40393075176E-04 5.60977426221E-04 5.82344152348E-04
6.04522879876E-04 6.27544349847E-04 6.51440459552E-04 6.76244305497E-04
7.01990227973E-04 7.28713857265E-04 7.56452161486E-04 7.85243496215E-04
8.15127655868E-04 8.46145926993E-04 8.78341143441E-04 9.11757743547E-04
9.46441829382E-04 9.82441228127E-04 1.01980555565E-03 1.05858628235E-03
1.09883680141E-03 1.14061249941E-03 1.18397082954E-03 1.22897138734E-03
1.27567598922E-03 1.32414875366E-03 1.37445618537E-03 1.42666726240E-03
1.48085352630E-03 1.53708917542E-03 1.59545116156E-03 1.65601928995E-03
1.71887632273E-03 1.78410808601E-03 1.85180358065E-03 1.92205509695E-03
1.99495833316E-03 2.07061251817E-03 2.14912053840E-03 2.23058906898E-03
2.31512870942E-03 2.40285412392E-03 2.49388418639E-03 2.58834213040E-03
2.68635570407E-03 2.78805733032E-03 2.89358427225E-03 3.00307880420E-03
3.11668838833E-03 3.23456585707E-03 3.35686960155E-03 3.48376376610E-03
3.61541844919E-03 3.75200991073E-03 3.89372078604E-03 4.04074030674E-03
4.19326452851E-03 4.35149656616E-03 4.51564683598E-03 4.68593330565E-03
4.86258175194E-03 5.04582602618E-03 5.23590832803E-03 5.43307948729E-03
5.63759925436E-03 5.84973659923E-03 6.06977001930E-03 6.29798785623E-03
6.53468862191E-03 6.78018133382E-03 7.03478585979E-03 7.29883327256E-03
7.57266621401E-03 7.85663926950E-03 8.15111935219E-03 8.45648609765E-03
8.77313226885E-03 9.10146417155E-03 9.44190208033E-03 9.79488067520E-03
1.01608494890E-02 1.05402733653E-02 1.09336329278E-02 1.13414250595E-02
1.17641633936E-02 1.22023788146E-02 1.26566199703E-02 1.31274537946E-02
1.36154660402E-02 1.41212618222E-02 1.46454661717E-02 1.51887245991E-02
1.57517036668E-02 1.63350915722E-02 1.69395987382E-02 1.75659584129E-02
1.82149272778E-02 1.88872860620E-02 1.95838401646E-02 2.03054202822E-02
2.10528830424E-02 2.18271116412E-02 2.26290164841E-02 2.34595358299E-02
2.43196364357E-02 2.52103142014E-02 2.61325948139E-02 2.70875343877E-02
2.80762201015E-02 2.90997708284E-02 3.01593377582E-02 3.12561050096E-02
3.23912902301E-02 3.35661451809E-02 3.47819563046E-02 3.60400452734E-02
3.73417695134E-02 3.86885227034E-02 4.00817352436E-02 4.15228746918E-02
4.30134461612E-02 4.45549926785E-02 4.61490954950E-02 4.77973743483E-02
4.95014876679E-02 5.12631327203E-02 5.30840456882E-02 5.49660016769E-02
5.69108146424E-02 5.89203372338E-02 6.09964605442E-02 6.31411137605E-02
6.53562637071E-02 6.76439142723E-02 7.00061057107E-02 7.24449138124E-02
7.49624489274E-02 7.75608548385E-02 8.02423074684E-02 8.30090134137E-02
8.58632082911E-02 8.88071548866E-02 9.18431410927E-02 9.49734776231E-02
9.82004954895E-02 1.01526543228E-01 1.04953983860E-01 1.08485191574E-01
1.12122548106E-01 1.15868438821E-01 1.19725248456E-01 1.23695356522E-01
1.27781132349E-01 1.31984929753E-01 1.36309081302E-01 1.40755892178E-01
1.45327633602E-01 1.50026535821E-01 1.54854780613E-01 1.59814493331E-01
1.64907734428E-01 1.70136490477E-01 1.75502664655E-01 1.81008066674E-01
1.86654402154E-01 1.92443261421E-01 1.98376107703E-01 2.04454264738E-01
2.10678903763E-01 2.17051029889E-01 2.23571467847E-01 2.30240847109E-01
2.37059586386E-01 2.44027877490E-01 2.51145668590E-01 2.58412646848E-01
2.65828220471E-01 2.73391500182E-01 2.81101280140E-01 2.88956018346E-01
2.96953816556E-01 3.05092399760E-01 3.13369095270E-01 3.21780811467E-01
3.30324016294E-01 3.38994715549E-01 3.47788431078E-01 3.56700178962E-01
3.65724447792E-01 3.74855177174E-01 3.84085736566E-01 3.93408904620E-01
4.02816849163E-01 4.12301107998E-01 4.21852570711E-01 4.31461461677E-01
4.41117324499E-01 4.50809008077E-01 4.60524654596E-01 4.70251689661E-01
4.79976814871E-01 4.89686003133E-01 4.99364497007E-01 5.08996810411E-01
5.18566734037E-01 5.28057344792E-01 5.37451019651E-01 5.46729454274E-01
5.55873686759E-01 5.64864126904E-01 5.73680591359E-01 5.82302345026E-01
5.90708149081E-01 5.98876315955E-01 6.06784771613E-01 6.14411125427E-01
6.21732747923E-01 6.28726856623E-01 6.35370610186E-01 6.41641210947E-01
6.47516015945E-01 6.52972656399E-01 6.57989165533E-01 6.62544114546E-01
6.66616756393E-01 6.70187176937E-01 6.73236452871E-01 6.75746815672E-01
6.77701820652E-01 6.79086520026E-01 6.79887638672E-01 6.80093751085E-01
6.79695457777E-01 6.78685559158E-01 6.77059224656E-01 6.74814154619E-01
6.71950732261E-01 6.68472162639E-01 6.64384595425E-01 6.59697227961E-01
6.54422384853E-01 6.48575570128E-01 6.42175487828E-01 6.35244026682E-01
6.27806204469E-01 6.19890067552E-01 6.11526541103E-01 6.02749225620E-01
5.93594135498E-01 5.84099375691E-01 5.74304752903E-01 5.64251318265E-01
5.53980839133E-01 5.43535198467E-01 5.32955721272E-01 5.22282428770E-01
5.11553222388E-01 5.00803001230E-01 4.90062718556E-01 4.79358384801E-01
4.68710026955E-01 4.58130616568E-01 4.47624981313E-01 4.37191696649E-01
4.26834512104E-01 4.16559065589E-01 4.06370745875E-01 3.96274696927E-01
3.86275822323E-01 3.76378789761E-01 3.66588035602E-01 3.56907769446E-01
3.47341978704E-01 3.37894433148E-01 3.28569678075E-01 3.19370085726E-01
3.10298800583E-01 3.01358767112E-01 2.92552733877E-01 2.83883257506E-01
2.75352706496E-01 2.66963264828E-01 2.58716935391E-01 2.50615543202E-01
2.42660738398E-01 2.34853999025E-01 2.27196633601E-01 2.19689783472E-01
2.12334424977E-01 2.05131371429E-01 1.98081274955E-01 1.91184628217E-01
1.84441766060E-01 1.77852867124E-01 1.71417955478E-01 1.65136902320E-01
1.59009427811E-01 1.53035103073E-01 1.47213352427E-01 1.41543455903E-01
1.36024552078E-01 1.30655641264E-01 1.25435589081E-01 1.20363130443E-01
1.15436873946E-01 1.10655306675E-01 1.06016799414E-01 1.01519612232E-01
9.71619004300E-02 9.29417207981E-02 8.88570381477E-02 8.49057320667E-02
8.10856038454E-02 7.73943835139E-02 7.38297369365E-02 7.03892729018E-02
6.70705501523E-02 6.38710842973E-02 6.07883545572E-02 5.78198102897E-02
5.49628772552E-02 5.22149635821E-02 4.95734654005E-02 4.70357721183E-02
4.45992713212E-02 4.22613532847E-02 4.00194150935E-02 3.78708643703E-02
3.58131226236E-02 3.38436282291E-02 3.19598390649E-02 3.01592348267E-02
2.84393190512E-02 2.67976208800E-02 2.52316965983E-02 2.37391309818E-02
2.23175384860E-02 2.09645643113E-02 1.96778853742E-02 1.84552112117E-02
1.72942848435E-02 1.61928836120E-02 1.51488200171E-02 1.41599425557E-02
1.32241365762E-02 1.23393251493E-02 1.15034699584E-02 1.07145722039E-02
9.97067351783E-03 9.26985688052E-03 8.61024753049E-03 7.99001385642E-03
7.40736826076E-03 6.86056798334E-03 6.34791587388E-03 5.86776110255E-03
5.41849979871E-03 4.99857560864E-03 4.60648016445E-03 4.24075345734E-03
3.89998410987E-03 3.58280954322E-03 3.28791603654E-03 3.01403867699E-03
2.75996120038E-03 2.52451572302E-03 2.30658236705E-03 2.10508878213E-03
1.91900956724E-03 1.74736559726E-03 1.58922325949E-03 1.44369360600E-03
1.30993142787E-03 1.18713425797E-03 1.07454130910E-03 9.71432354291E-04
8.77126556537E-04 7.90981254777E-04 7.12390713237E-04 6.40784840944E-04
5.75627888092E-04 5.16417125739E-04 4.62681515029E-04 4.13980371859E-04
3.69902032587E-04 3.30062526039E-04 2.94104256704E-04 2.61694703680E-04
2.32525139483E-04 2.06309372548E-04 1.82782516779E-04 1.61699791206E-04
1.42835352381E-04 1.25981161823E-04 1.10945890460E-04 9.75538616690E-05
8.56440342023E-05 7.50690259988E-05 6.56941795525E-05 5.73966692723E-05
5.00646509973E-05 4.35964536000E-05 3.78998123957E-05 3.28911438774E-05
2.84948611169E-05 2.46427290113E-05 2.12732583961E-05 1.83311380230E-05
1.57667725248E-05 1.35363350040E-05 1.15999482183E-05 9.92195479127E-06
8.47059890671E-06 7.21765279566E-06 6.13807276330E-06 5.20968308095E-06
4.41288609884E-06 3.73039697070E-06 3.14700142449E-06 2.64933505804E-06
2.22568268930E-06 1.86579634455E-06 1.56073052433E-06 1.30269344563E-06
1.08491301916E-06 9.01516382557E-07 7.47421872295E-07 6.18242379640E-07
5.10199098408E-07 4.20044733655E-07 3.44995301126E-07 2.82669706500E-07
2.31036351120E-07 1.88366066621E-07 1.53190734611E-07 1.24266998971E-07
1.00544527426E-07 8.11383256411E-08 6.53046511361E-08 5.24201157691E-08
4.19636044073E-08 3.35006736718E-08 2.66701283621E-08 2.11725043842E-08
1.67602157951E-08 1.32291500179E-08 1.04115194744E-08 8.16979992988E-09
6.39160586302E-09 4.98537127554E-09 3.87672066953E-09 3.00542956234E-09
2.32288700761E-09 1.78998426727E-09 1.37536415630E-09 1.05397477874E-09
8.05879510234E-10 6.15282274909E-10 4.69733533313E-10 3.57387451761E-10
2.70968395412E-10 2.04724763326E-10 1.54125702643E-10 1.15614692481E-10
8.64100631930E-11 6.43441062943E-11 4.77337933744E-11 3.52772859042E-11
2.59714070192E-11 1.90460836012E-11 1.39124725568E-11 1.01220772268E-11
7.33465443986E-12 5.29312406757E-12 3.80403353250E-12 2.72241047217E-12
1.94006713855E-12 1.37660829498E-12 9.72547382614E-13 6.84059565545E-13
4.79000022719E-13 3.33895838797E-13 2.31683671487E-13 1.60016059725E-13
1.09999295749E-13 7.52572887327E-14 5.12405027850E-14 3.47182511824E-14
2.34075039283E-14 1.57028325934E-14 1.04809105529E-14 6.95969630102E-15
4.59751989349E-15 3.02113714444E-15 1.97470325779E-15 1.28377391020E-15
8.30043597766E-16 5.33714378900E-16 3.41257458260E-16 2.16965098345E-16
1.37151614316E-16 8.61953312845E-17 5.38525650034E-17 3.34454106592E-17
2.06462610078E-17 1.26674114660E-17 7.72400155746E-18 4.68026932111E-18
2.81798666989E-18 1.68582220744E-18 1.00196849327E-18 5.91602620579E-19
3.46979377551E-19 2.02133435553E-19 1.16948991264E-19 6.71956370803E-20
3.83383941363E-20 2.17188338343E-20 1.22154605062E-20 6.82047256483E-21
3.78016188956E-21 2.07949160391E-21 1.13530827229E-21 6.15090187767E-22
3.30666460797E-22 1.76370239675E-22 9.33256875016E-23 4.89862517236E-23
2.55035230462E-23 1.31684416765E-23 6.74266451356E-24 3.42330687248E-24
1.72318062741E-24 8.59883194390E-25 4.25328231068E-25 2.08514786193E-25
1.01304469159E-25 4.87696954842E-26 2.32622191376E-26 1.09921144723E-26
5.14504347249E-27 2.38518803432E-27 1.09503845608E-27 4.97801320824E-28
2.24051946668E-28 9.98280998093E-29 4.40263832655E-29 1.92164588386E-29
8.29998244344E-30 3.54704794049E-30 1.49963269289E-30 6.27150617579E-31
2.59399024657E-31 1.06099667210E-31 4.29089427017E-32 1.71556768414E-32
6.78002847668E-33 2.64822801379E-33 1.02215136073E-33 3.89803738802E-34
0.00000000000E+00
5D 2 4.00 Wavefunction
1.13221671571E-15 1.17548097755E-15 1.22039845323E-15 1.26703231537E-15
1.31544815052E-15 1.36571405142E-15 1.41790071279E-15 1.47208153072E-15
1.52833270590E-15 1.58673335083E-15 1.64736560104E-15 1.71031473063E-15
1.77566927217E-15 1.84352114127E-15 1.91396576581E-15 1.98710222013E-15
2.06303336444E-15 2.14186598942E-15 2.22371096644E-15 2.30868340349E-15
2.39690280706E-15 2.48849325023E-15 2.58358354715E-15 2.68230743423E-15
2.78480375820E-15 2.89121667141E-15 3.00169583456E-15 3.11639662718E-15
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3.21425130118E-02 3.33089988626E-02 3.45161915466E-02 3.57654074948E-02
3.70579989458E-02 3.83953544606E-02 3.97788994093E-02 4.12100964260E-02
4.26904458281E-02 4.42214859966E-02 4.58047937109E-02 4.74419844373E-02
4.91347125620E-02 5.08846715667E-02 5.26935941401E-02 5.45632522183E-02
5.64954569507E-02 5.84920585816E-02 6.05549462433E-02 6.26860476519E-02
6.48873286982E-02 6.71607929261E-02 6.95084808897E-02 7.19324693804E-02
7.44348705137E-02 7.70178306669E-02 7.96835292569E-02 8.24341773474E-02
8.52720160739E-02 8.81993148749E-02 9.12183695177E-02 9.43314999048E-02
9.75410476490E-02 1.00849373402E-01 1.04258853925E-01 1.07771878881E-01
1.11390847344E-01 1.15118163996E-01 1.18956235007E-01 1.22907463582E-01
1.26974245139E-01 1.31158962139E-01 1.35463978505E-01 1.39891633654E-01
1.44444236094E-01 1.49124056586E-01 1.53933320849E-01 1.58874201785E-01
1.63948811218E-01 1.69159191116E-01 1.74507304293E-01 1.79995024568E-01
1.85624126366E-01 1.91396273751E-01 1.97313008869E-01 2.03375739808E-01
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2.35917571860E-01 2.42876655448E-01 2.49986688610E-01 2.57247495847E-01
2.64658630560E-01 2.72219356796E-01 2.79928630436E-01 2.87785079860E-01
2.95786986123E-01 3.03932262672E-01 3.12218434670E-01 3.20642617963E-01
3.29201497774E-01 3.37891307175E-01 3.46707805442E-01 3.55646256370E-01
3.64701406649E-01 3.73867464435E-01 3.83138078221E-01 3.92506316155E-01
4.01964645964E-01 4.11504915638E-01 4.21118335065E-01 4.30795458805E-01
4.40526170213E-01 4.50299667142E-01 4.60104449458E-01 4.69928308637E-01
4.79758319693E-01 4.89580835749E-01 4.99381485533E-01 5.09145174129E-01
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5.56831108461E-01 5.66016580539E-01 5.75040066444E-01 5.83881211804E-01
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4.53190916929E-01 4.43176195790E-01 4.33221606815E-01 4.23332591449E-01
4.13514374071E-01 4.03771965917E-01 3.94110169046E-01 3.84533580348E-01
3.75046595540E-01 3.65653413152E-01 3.56359045725E-01 3.47166307767E-01
3.38078830579E-01 3.29100063521E-01 3.20233277517E-01 3.11481568386E-01
3.02847859985E-01 2.94334907141E-01 2.85945298354E-01 2.77681458260E-01
2.69545649827E-01 2.61539976304E-01 2.53666382893E-01 2.45926658161E-01
2.38322435214E-01 2.30855192628E-01 2.23526255190E-01 2.16336794457E-01
2.09287829203E-01 2.02380225783E-01 1.95614698471E-01 1.88991809847E-01
1.82511971276E-01 1.76175443554E-01 1.69982337782E-01 1.63932616528E-01
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1.35823294310E-01 1.30625018038E-01 1.25565885173E-01 1.20644760804E-01
1.15860391193E-01 1.11211409361E-01 1.06696341065E-01 1.02313611100E-01
9.80615498628E-02 9.39384001347E-02 8.99423240083E-02 8.60714098939E-02
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3.73402041284E-02 3.53495139757E-02 3.34417136935E-02 3.16145630236E-02
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2.36112254344E-02 2.22218121828E-02 2.08978260785E-02 1.96371675430E-02
1.84377582368E-02 1.72975420237E-02 1.62144860115E-02 1.51865816668E-02
1.42118460007E-02 1.32883228173E-02 1.24140840147E-02 1.15872309254E-02
1.08058956838E-02 1.00682426037E-02 9.37246955123E-03 8.71680929836E-03
8.09953084054E-03 7.51894066494E-03 6.97338395537E-03 6.46124572185E-03
5.98095184354E-03 5.53097001586E-03 5.10981059343E-03 4.71602732250E-03
4.34821795779E-03 4.00502476017E-03 3.68513487302E-03 3.38728057642E-03
3.11023941953E-03 2.85283423273E-03 2.61393302191E-03 2.39244874848E-03
2.18733899917E-03 1.99760555070E-03 1.82229383457E-03 1.66049230823E-03
1.51133173870E-03 1.37398440545E-03 1.24766322938E-03 1.13162083478E-03
1.02514855141E-03 9.27575363694E-04 8.38266813983E-04 7.56623866738E-04
6.82081740343E-04 6.14108712997E-04 5.52204908955E-04 4.95901071073E-04
4.44757325370E-04 3.98361942950E-04 3.56330104358E-04 3.18302671076E-04
2.83944968513E-04 2.52945584514E-04 2.25015187063E-04 1.99885364478E-04
1.77307491078E-04 1.57051620953E-04 1.38905412142E-04 1.22673083185E-04
1.08174403735E-04 9.52437205768E-05 8.37290201712E-05 7.34910285072E-05
6.44023488482E-05 5.63466376762E-05 4.92178188943E-05 4.29193363736E-05
3.73636087697E-05 3.24726582818E-05 2.81742693522E-05 2.44030268078E-05
2.10999414697E-05 1.82119105206E-05 1.56912135568E-05 1.34950428808E-05
1.15850665703E-05 9.92702284154E-06 8.49034422309E-06 7.24781005418E-06
6.17522583065E-06 5.25112793613E-06 4.45651231705E-06 3.77458568596E-06
3.19053786933E-06 2.69133395173E-06 2.26552490823E-06 1.90307546018E-06
1.59520793616E-06 1.33426096810E-06 1.11356190388E-06 9.27311869368E-07
7.70482466233E-07 6.38723145534E-07 5.28278350786E-07 4.35913577947E-07
3.58849552708E-07 2.94703777652E-07 2.41438752826E-07 1.97316222851E-07
1.60856851662E-07 1.30804772154E-07 1.06096502261E-07 8.58337611601E-08
6.92597593784E-08 5.57385744349E-08 4.47372592805E-08 3.58103642148E-08
2.85865841383E-08 2.27572719990E-08 1.80665861530E-08 1.43030641539E-08
1.12924382873E-08 8.89152908221E-09 6.98307215270E-09 5.47135118219E-09
4.27852578519E-09 3.34155751805E-09 2.60965062803E-09 2.03166485491E-09
1.57666935878E-09 1.21963652668E-09 9.40380486144E-10 7.22673483557E-10
5.53512797478E-10 4.22514610262E-10 3.21414575138E-10 2.43657729567E-10
1.84062956683E-10 1.38549420779E-10 1.03914333780E-10 7.76530791317E-11
5.78141567038E-11 4.28826443530E-11 3.16869234126E-11 2.33243091656E-11
1.71019837433E-11 1.24902662115E-11 9.08578926099E-12 6.58259848367E-12
4.74956155549E-12 3.41278205818E-12 2.44196602154E-12 1.73989712024E-12
1.23434620838E-12 8.71878870929E-13 6.13136334120E-13 4.29255010598E-13
2.99162047594E-13 2.07541762111E-13 1.43313514199E-13 9.84976532149E-14
6.73745445720E-14 4.58638839433E-14 3.10687888824E-14 2.09425457356E-14
1.40462077382E-14 9.37315156402E-15 6.22273429464E-15 4.10977190851E-15
2.70001670522E-15 1.76440598143E-15 1.14679195135E-15 7.41301937879E-16
4.76540688020E-16 3.04627274624E-16 1.93629150436E-16 1.22369920732E-16
7.68863133767E-17 4.80243899632E-17 2.98181556684E-17 1.84023393494E-17
1.12876998814E-17 6.88088727477E-18 4.16827142638E-18 2.50902888064E-18
1.50057802072E-18 8.91619271091E-19 5.26298955611E-19 3.08589801251E-19
1.79717338058E-19 1.03949073649E-19 5.97084684578E-20 3.40563307271E-20
1.92871416022E-20 1.08444359317E-20 6.05306940139E-21 3.35377509508E-21
1.84434142136E-21 1.00659972170E-21 5.45178697306E-22 2.92985075494E-22
1.56219090071E-22 8.26345366905E-23 4.33595071543E-23 2.25661847488E-23
1.16476486595E-23 5.96182745456E-24 3.02576844847E-24 1.52251183374E-24
7.59464246949E-25 3.75515648387E-25 1.84024046692E-25 8.93713094694E-26
4.30079990002E-26 2.05058542589E-26 9.68575153023E-27 4.53173271656E-27
2.09999755658E-27 9.63705220434E-28 4.37912430832E-28 1.97012610646E-28
8.77424672312E-29 3.86793715585E-29 1.68751141669E-29 7.28542786151E-30
3.11205320734E-30 1.31511711237E-30 5.49728727705E-31 2.27268586531E-31
9.29131104486E-32
6S 0 2.00 Wavefunction
1.36745517057E-06 1.38465563917E-06 1.40207246303E-06 1.41970836356E-06
1.43756609642E-06 1.45564845190E-06 1.47395825542E-06 1.49249836791E-06
1.51127168631E-06 1.53028114399E-06 1.54952971120E-06 1.56902039559E-06
1.58875624261E-06 1.60874033602E-06 1.62897579838E-06 1.64946579153E-06
1.67021351706E-06 1.69122221685E-06 1.71249517355E-06 1.73403571111E-06
1.75584719528E-06 1.77793303415E-06 1.80029667867E-06 1.82294162320E-06
1.84587140608E-06 1.86908961012E-06 1.89259986321E-06 1.91640583888E-06
1.94051125687E-06 1.96491988369E-06 1.98963553323E-06 2.01466206738E-06
2.04000339657E-06 2.06566348045E-06 2.09164632845E-06 2.11795600044E-06
2.14459660737E-06 2.17157231188E-06 2.19888732898E-06 2.22654592670E-06
2.25455242676E-06 2.28291120522E-06 2.31162669320E-06 2.34070337755E-06
2.37014580157E-06 2.39995856570E-06 2.43014632823E-06 2.46071380607E-06
2.49166577545E-06 2.52300707268E-06 2.55474259490E-06 2.58687730085E-06
2.61941621164E-06 2.65236441154E-06 2.68572704878E-06 2.71950933634E-06
2.75371655276E-06 2.78835404300E-06 2.82342721923E-06 2.85894156171E-06
2.89490261963E-06 2.93131601197E-06 2.96818742841E-06 3.00552263017E-06
3.04332745096E-06 3.08160779785E-06 3.12036965224E-06 3.15961907073E-06
3.19936218613E-06 3.23960520839E-06 3.28035442555E-06 3.32161620477E-06
3.36339699328E-06 3.40570331941E-06 3.44854179362E-06 3.49191910950E-06
3.53584204485E-06 3.58031746272E-06 3.62535231248E-06 3.67095363091E-06
3.71712854332E-06 3.76388426463E-06 3.81122810052E-06 3.85916744855E-06
3.90770979935E-06 3.95686273777E-06 4.00663394403E-06 4.05703119501E-06
4.10806236537E-06 4.15973542884E-06 4.21205845943E-06 4.26503963273E-06
4.31868722716E-06 4.37300962526E-06 4.42801531501E-06 4.48371289116E-06
4.54011105659E-06 4.59721862361E-06 4.65504451540E-06 4.71359776736E-06
4.77288752858E-06 4.83292306319E-06 4.89371375186E-06 4.95526909328E-06
5.01759870557E-06 5.08071232788E-06 5.14461982184E-06 5.20933117311E-06
5.27485649299E-06 5.34120601993E-06 5.40839012120E-06 5.47641929442E-06
5.54530416932E-06 5.61505550928E-06 5.68568421310E-06 5.75720131665E-06
5.82961799464E-06 5.90294556231E-06 5.97719547724E-06 6.05237934113E-06
6.12850890163E-06 6.20559605412E-06 6.28365284364E-06 6.36269146670E-06
6.44272427327E-06 6.52376376863E-06 6.60582261537E-06 6.68891363534E-06
6.77304981170E-06 6.85824429089E-06 6.94451038471E-06 7.03186157243E-06
7.12031150285E-06 7.20987399645E-06 7.30056304754E-06 7.39239282649E-06
7.48537768188E-06 7.57953214278E-06 7.67487092102E-06 7.77140891349E-06
7.86916120443E-06 7.96814306785E-06 8.06836996986E-06 8.16985757113E-06
8.27262172929E-06 8.37667850146E-06 8.48204414671E-06 8.58873512866E-06
8.69676811798E-06 8.80615999504E-06 8.91692785256E-06 9.02908899824E-06
9.14266095748E-06 9.25766147614E-06 9.37410852328E-06 9.49202029399E-06
9.61141521224E-06 9.73231193371E-06 9.85472934878E-06 9.97868658540E-06
1.01042030122E-05 1.02312982413E-05 1.03599921316E-05 1.04903047918E-05
1.06222565836E-05 1.07558681246E-05 1.08911602920E-05 1.10281542254E-05
1.11668713304E-05 1.13073332818E-05 1.14495620272E-05 1.15935797899E-05
1.17394090733E-05 1.18870726632E-05 1.20365936325E-05 1.21879953442E-05
1.23413014550E-05 1.24965359194E-05 1.26537229931E-05 1.28128872368E-05
1.29740535204E-05 1.31372470263E-05 1.33024932539E-05 1.34698180233E-05
1.36392474793E-05 1.38108080956E-05 1.39845266789E-05 1.41604303731E-05
1.43385466635E-05 1.45189033812E-05 1.47015287072E-05 1.48864511772E-05
1.50736996856E-05 1.52633034904E-05 1.54552922177E-05 1.56496958660E-05
1.58465448114E-05 1.60458698118E-05 1.62477020123E-05 1.64520729495E-05
1.66590145568E-05 1.68685591692E-05 1.70807395287E-05 1.72955887887E-05
1.75131405199E-05 1.77334287152E-05 1.79564877952E-05 1.81823526132E-05
1.84110584612E-05 1.86426410748E-05 1.88771366393E-05 1.91145817953E-05
1.93550136439E-05 1.95984697532E-05 1.98449881636E-05 2.00946073943E-05
2.03473664487E-05 2.06033048209E-05 2.08624625020E-05 2.11248799857E-05
2.13905982754E-05 2.16596588901E-05 2.19321038712E-05 2.22079757887E-05
2.24873177482E-05 2.27701733974E-05 2.30565869333E-05 2.33466031084E-05
2.36402672384E-05 2.39376252090E-05 2.42387234830E-05 2.45436091076E-05
2.48523297219E-05 2.51649335640E-05 2.54814694792E-05 2.58019869267E-05
2.61265359880E-05 2.64551673748E-05 2.67879324362E-05 2.71248831677E-05
2.74660722184E-05 2.78115528999E-05 2.81613791943E-05 2.85156057627E-05
2.88742879538E-05 2.92374818125E-05 2.96052440885E-05 2.99776322455E-05
3.03547044701E-05 3.07365196805E-05 3.11231375362E-05 3.15146184471E-05
3.19110235830E-05 3.23124148829E-05 3.27188550653E-05 3.31304076373E-05
3.35471369048E-05 3.39691079828E-05 3.43963868052E-05 3.48290401351E-05
3.52671355758E-05 3.57107415805E-05 3.61599274637E-05 3.66147634118E-05
3.70753204938E-05 3.75416706728E-05 3.80138868171E-05 3.84920427115E-05
3.89762130691E-05 3.94664735424E-05 3.99629007359E-05 4.04655722174E-05
4.09745665305E-05 4.14899632067E-05 4.20118427780E-05 4.25402867892E-05
4.30753778109E-05 4.36171994524E-05 4.41658363746E-05 4.47213743032E-05
4.52839000425E-05 4.58535014883E-05 4.64302676422E-05 4.70142886254E-05
4.76056556924E-05 4.82044612459E-05 4.88107988507E-05 4.94247632483E-05
5.00464503724E-05 5.06759573629E-05 5.13133825820E-05 5.19588256289E-05
5.26123873556E-05 5.32741698827E-05 5.39442766156E-05 5.46228122599E-05
5.53098828387E-05 5.60055957083E-05 5.67100595758E-05 5.74233845154E-05
5.81456819860E-05 5.88770648484E-05 5.96176473830E-05 6.03675453078E-05
6.11268757964E-05 6.18957574961E-05 6.26743105468E-05 6.34626565994E-05
6.42609188350E-05 6.50692219844E-05 6.58876923472E-05 6.67164578114E-05
6.75556478741E-05 6.84053936609E-05 6.92658279471E-05 7.01370851779E-05
7.10193014898E-05 7.19126147314E-05 7.28171644857E-05 7.37330920910E-05
7.46605406638E-05 7.55996551206E-05 7.65505822008E-05 7.75134704896E-05
7.84884704412E-05 7.94757344023E-05 8.04754166359E-05 8.14876733454E-05
8.25126626991E-05 8.35505448547E-05 8.46014819847E-05 8.56656383013E-05
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4.59811404983E-57
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5D 3 2 2.50 4.00
6S 1 0 0.50 2.00
2 1.50
2 1.50
2 2.50
2 2.50
1 0.50
1 1.50
-7.00000000 100.00000000 78.00000000 0.01250000
espresso-5.1/pseudo/Au.pz-rrkjus_aewfc.UPF 0000644 0001750 0001750 00002500312 12341373031 016635 0 ustar mba mba
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Author: ADC
Generation date: 15Feb2010
Pseudopotential type: USPP
Element: Au
Functional: LDA
Suggested minimum cutoff for wavefunctions: 23. Ry
Suggested minimum cutoff for charge density: 297. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 0 2.5000
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
6P 2 1 0.00 3.300 3.300 -0.065163
5D 3 2 10.00 1.800 2.400 -0.523090
6S 1 0 1.00 3.718 3.950 -0.447624
Generation configuration:
6P 2 1 0.00 3.300 3.300 -0.065163
5D 3 2 10.00 1.800 2.400 -0.523089
5D 3 2 0.00 1.800 2.400 -0.300000
6S 1 0 1.00 2.500 2.500 -0.447622
Pseudization used: rrkj
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1.880369040394197E-038 6.028223927156122E-039 1.904822642252238E-039 5.931431532984290E-040
1.819802428722132E-040 5.500062569574323E-041 1.637222121138310E-041 4.799113763438424E-042
1.384980932014085E-042 3.934328658603966E-043 1.099905281199466E-043 3.025592117431429E-044
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1.272350047480495E-049 2.942474377413152E-050 6.679633905401524E-051 1.488075756009386E-051
3.252573169084019E-052 6.973562772651949E-053 1.466231697398555E-053 3.022484370021539E-054
6.107044341065116E-055 1.209189185519539E-055 2.345540054893537E-056
espresso-5.1/pseudo/Si.bhs 0000644 0001750 0001750 00000045105 12341373031 013654 0 ustar mba mba 'PZ'
'Si',4.0,2,2,3,.f.,2,.t. ! pseudo BHS
2.16 0.86 1.6054 -0.6054
2.48 2.81 3.09
-3.0575 0.8096 0.0012
0.0511 -0.0217 -0.0128
1.24 1.60 2.12
-1.7966 -0.0986 0.0424
0.0284 -0.0030 -0.0039
1.89 2.22 2.48
-0.1817 -0.5634 -0.0944
-0.2168 0.0215 0.0588
14.00000 -4.00000 .02500 431 3
Wavefunction 3s
0 2.00
2.4897020E-04 2.5527295E-04 2.6173525E-04 2.6836115E-04 2.7515478E-04
2.8212040E-04 2.8926236E-04 2.9658512E-04 3.0409327E-04 3.1179148E-04
3.1968459E-04 3.2777751E-04 3.3607531E-04 3.4458318E-04 3.5330643E-04
3.6225052E-04 3.7142103E-04 3.8082371E-04 3.9046442E-04 4.0034920E-04
4.1048423E-04 4.2087583E-04 4.3153051E-04 4.4245493E-04 4.5365591E-04
4.6514046E-04 4.7691576E-04 4.8898917E-04 5.0136824E-04 5.1406070E-04
5.2707450E-04 5.4041776E-04 5.5409883E-04 5.6812627E-04 5.8250884E-04
5.9725554E-04 6.1237559E-04 6.2787844E-04 6.4377378E-04 6.6007155E-04
6.7678195E-04 6.9391542E-04 7.1148268E-04 7.2949471E-04 7.4796277E-04
7.6689843E-04 7.8631350E-04 8.0622015E-04 8.2663082E-04 8.4755827E-04
8.6901560E-04 8.9101622E-04 9.1357389E-04 9.3670274E-04 9.6041721E-04
9.8473216E-04 1.0096628E-03 1.0352247E-03 1.0614339E-03 1.0883067E-03
1.1158601E-03 1.1441111E-03 1.1730776E-03 1.2027776E-03 1.2332298E-03
1.2644531E-03 1.2964671E-03 1.3292919E-03 1.3629481E-03 1.3974566E-03
1.4328392E-03 1.4691179E-03 1.5063155E-03 1.5444552E-03 1.5835611E-03
1.6236575E-03 1.6647696E-03 1.7069232E-03 1.7501447E-03 1.7944611E-03
1.8399003E-03 1.8864908E-03 1.9342617E-03 1.9832430E-03 2.0334655E-03
2.0849607E-03 2.1377609E-03 2.1918992E-03 2.2474096E-03 2.3043270E-03
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2.6774457E-03 2.7452660E-03 2.8148064E-03 2.8861107E-03 2.9592236E-03
3.0341914E-03 3.1110612E-03 3.1898816E-03 3.2707023E-03 3.3535744E-03
3.4385501E-03 3.5256831E-03 3.6150286E-03 3.7066431E-03 3.8005846E-03
3.8969126E-03 3.9956882E-03 4.0969740E-03 4.2008343E-03 4.3073352E-03
4.4165443E-03 4.5285312E-03 4.6433671E-03 4.7611254E-03 4.8818812E-03
5.0057117E-03 5.1326960E-03 5.2629155E-03 5.3964537E-03 5.5333964E-03
5.6738315E-03 5.8178496E-03 5.9655434E-03 6.1170083E-03 6.2723424E-03
6.4316463E-03 6.5950235E-03 6.7625800E-03 6.9344253E-03 7.1106714E-03
7.2914338E-03 7.4768310E-03 7.6669850E-03 7.8620211E-03 8.0620682E-03
8.2672588E-03 8.4777295E-03 8.6936205E-03 8.9150763E-03 9.1422454E-03
9.3752809E-03 9.6143402E-03 9.8595856E-03 1.0111184E-02 1.0369308E-02
1.0634134E-02 1.0905846E-02 1.1184631E-02 1.1470685E-02 1.1764207E-02
1.2065404E-02 1.2374490E-02 1.2691685E-02 1.3017216E-02 1.3351319E-02
1.3694235E-02 1.4046217E-02 1.4407522E-02 1.4778421E-02 1.5159190E-02
1.5550116E-02 1.5951498E-02 1.6363644E-02 1.6786872E-02 1.7221515E-02
1.7667916E-02 1.8126431E-02 1.8597431E-02 1.9081300E-02 1.9578437E-02
2.0089260E-02 2.0614198E-02 2.1153703E-02 2.1708243E-02 2.2278306E-02
2.2864401E-02 2.3467059E-02 2.4086834E-02 2.4724304E-02 2.5380075E-02
2.6054779E-02 2.6749077E-02 2.7463662E-02 2.8199260E-02 2.8956630E-02
2.9736571E-02 3.0539920E-02 3.1367555E-02 3.2220402E-02 3.3099431E-02
3.4005664E-02 3.4940178E-02 3.5904108E-02 3.6898648E-02 3.7925059E-02
3.8984674E-02 4.0078897E-02 4.1209215E-02 4.2377200E-02 4.3584514E-02
4.4832917E-02 4.6124276E-02 4.7460567E-02 4.8843886E-02 5.0276459E-02
5.1760648E-02 5.3298961E-02 5.4894066E-02 5.6548797E-02 5.8266171E-02
6.0049397E-02 6.1901891E-02 6.3827292E-02 6.5829477E-02 6.7912577E-02
7.0080996E-02 7.2339430E-02 7.4692887E-02 7.7146710E-02 7.9706597E-02
8.2378628E-02 8.5169290E-02 8.8085505E-02 9.1134654E-02 9.4324614E-02
9.7663779E-02 1.0116110E-01 1.0482611E-01 1.0866898E-01 1.1270049E-01
1.1693215E-01 1.2137617E-01 1.2604549E-01 1.3095384E-01 1.3611575E-01
1.4154656E-01 1.4726242E-01 1.5328034E-01 1.5961814E-01 1.6629444E-01
1.7332862E-01 1.8074077E-01 1.8855160E-01 1.9678231E-01 2.0545448E-01
2.1458986E-01 2.2421012E-01 2.3433660E-01 2.4498990E-01 2.5618956E-01
2.6795349E-01 2.8029744E-01 2.9323436E-01 3.0677368E-01 3.2092052E-01
3.3567479E-01 3.5103030E-01 3.6697376E-01 3.8348383E-01 4.0053015E-01
4.1807246E-01 4.3605978E-01 4.5442984E-01 4.7310869E-01 4.9201059E-01
5.1103827E-01 5.3008358E-01 5.4902856E-01 5.6774695E-01 5.8610611E-01
6.0396934E-01 6.2119843E-01 6.3765645E-01 6.5321061E-01 6.6773493E-01
6.8111275E-01 6.9323882E-01 7.0402094E-01 7.1338102E-01 7.2125557E-01
7.2759567E-01 7.3236652E-01 7.3554657E-01 7.3712649E-01 7.3710808E-01
7.3550315E-01 7.3233261E-01 7.2762562E-01 7.2141903E-01 7.1375684E-01
7.0468992E-01 6.9427558E-01 6.8257730E-01 6.6966432E-01 6.5561114E-01
6.4049703E-01 6.2440535E-01 6.0742296E-01 5.8963943E-01 5.7114639E-01
5.5203686E-01 5.3240450E-01 5.1234300E-01 4.9194547E-01 4.7130382E-01
4.5050819E-01 4.2964643E-01 4.0880361E-01 3.8806150E-01 3.6749819E-01
3.4718766E-01 3.2719945E-01 3.0759832E-01 2.8844400E-01 2.6979097E-01
2.5168827E-01 2.3417939E-01 2.1730220E-01 2.0108888E-01 1.8556600E-01
1.7075451E-01 1.5666991E-01 1.4332237E-01 1.3071693E-01 1.1885374E-01
1.0772830E-01 9.7331793E-02 8.7651375E-02 7.8670545E-02 7.0369503E-02
6.2725533E-02 5.5713393E-02 4.9305709E-02 4.3473370E-02 3.8185916E-02
3.3411913E-02 2.9119326E-02 2.5275854E-02 2.1849260E-02 1.8807669E-02
1.6119833E-02 1.3755378E-02 1.1685011E-02 9.8806932E-03 8.3157912E-03
6.9651860E-03 5.8053563E-03 4.8144311E-03 3.9722156E-03 3.2601905E-03
2.6614900E-03 2.1608594E-03 1.7445955E-03 1.4004736E-03 1.1176634E-03
8.8663644E-04 6.9906806E-04 5.4773694E-04 4.2642336E-04 3.2980884E-04
2.5337871E-04 1.9332891E-04 1.4647814E-04 1.1018604E-04 8.2278144E-05
6.0977677E-05 4.4844359E-05 3.2720134E-05 2.3681540E-05 1.6998355E-05
1.2098100E-05 8.5358657E-06 5.9689528E-06 4.1357760E-06 2.8385607E-06
1.9296997E-06 1.2990856E-06 8.6583439E-07 5.7117693E-07 3.7284835E-07
2.4077070E-07 1.5376803E-07 9.7095161E-08 6.0600098E-08 3.7373628E-08
2.2768916E-08 1.3698440E-08 8.1361146E-09 4.7692472E-09 2.7584157E-09
1.5740249E-09 8.8659882E-10 4.9420764E-10 2.7523044E-10 1.5097793E-10
8.1544383E-11 4.3347856E-11 2.2670404E-11 1.1659760E-11 5.8948779E-12
2.9283724E-12 1.4287321E-12 6.8430559E-13 3.2160364E-13 1.4823646E-13
6.6979006E-14 2.9651926E-14 1.2855029E-14 5.4546758E-15 2.2641459E-15
9.1883472E-16 3.6435079E-16 1.4109021E-16 5.3322193E-17 1.9655564E-17
7.0624458E-18 2.4719268E-18 8.4224533E-19 2.7916982E-19 8.9954323E-20
2.8157138E-20 8.5555751E-21 2.5216069E-21 7.2034079E-22 1.9929096E-22
5.3354856E-23
Wavefunction 3p
1 2.00
6.2940012E-07 6.6167015E-07 6.9559470E-07 7.3125859E-07 7.6875101E-07
8.0816571E-07 8.4960124E-07 8.9316122E-07 9.3895456E-07 9.8709577E-07
1.0377052E-06 1.0909095E-06 1.1468416E-06 1.2056414E-06 1.2674559E-06
1.3324398E-06 1.4007554E-06 1.4725736E-06 1.5480740E-06 1.6274455E-06
1.7108863E-06 1.7986053E-06 1.8908217E-06 1.9877661E-06 2.0896810E-06
2.1968212E-06 2.3094545E-06 2.4278627E-06 2.5523418E-06 2.6832030E-06
2.8207737E-06 2.9653977E-06 3.1174367E-06 3.2772709E-06 3.4453000E-06
3.6219441E-06 3.8076449E-06 4.0028668E-06 4.2080979E-06 4.4238514E-06
4.6506667E-06 4.8891111E-06 5.1397808E-06 5.4033026E-06 5.6803353E-06
5.9715717E-06 6.2777401E-06 6.5996061E-06 6.9379743E-06 7.2936910E-06
7.6676456E-06 8.0607732E-06 8.4740568E-06 8.9085297E-06 9.3652784E-06
9.8454449E-06 1.0350230E-05 1.0880896E-05 1.1438769E-05 1.2025245E-05
1.2641790E-05 1.3289946E-05 1.3971333E-05 1.4687655E-05 1.5440703E-05
1.6232361E-05 1.7064607E-05 1.7939523E-05 1.8859296E-05 1.9826227E-05
2.0842732E-05 2.1911354E-05 2.3034765E-05 2.4215773E-05 2.5457332E-05
2.6762546E-05 2.8134679E-05 2.9577161E-05 3.1093599E-05 3.2687785E-05
3.4363704E-05 3.6125548E-05 3.7977722E-05 3.9924856E-05 4.1971819E-05
4.4123729E-05 4.6385967E-05 4.8764189E-05 5.1264340E-05 5.3892673E-05
5.6655758E-05 5.9560504E-05 6.2614174E-05 6.5824403E-05 6.9199216E-05
7.2747051E-05 7.6476779E-05 8.0397725E-05 8.4519690E-05 8.8852982E-05
9.3408433E-05 9.8197432E-05 1.0323195E-04 1.0852458E-04 1.1408855E-04
1.1993776E-04 1.2608685E-04 1.3255118E-04 1.3934692E-04 1.4649104E-04
1.5400142E-04 1.6189683E-04 1.7019699E-04 1.7892267E-04 1.8809567E-04
1.9773892E-04 2.0787652E-04 2.1853382E-04 2.2973744E-04 2.4151540E-04
2.5389714E-04 2.6691359E-04 2.8059728E-04 2.9498243E-04 3.1010497E-04
3.2600270E-04 3.4271534E-04 3.6028466E-04 3.7875456E-04 3.9817120E-04
4.1858308E-04 4.4004121E-04 4.6259919E-04 4.8631339E-04 5.1124304E-04
5.3745042E-04 5.6500100E-04 5.9396360E-04 6.2441054E-04 6.5641788E-04
6.9006555E-04 7.2543757E-04 7.6262226E-04 8.0171248E-04 8.4280582E-04
8.8600486E-04 9.3141745E-04 9.7915693E-04 1.0293425E-03 1.0820993E-03
1.1375590E-03 1.1958600E-03 1.2571478E-03 1.3215752E-03 1.3893030E-03
1.4604999E-03 1.5353436E-03 1.6140207E-03 1.6967272E-03 1.7836693E-03
1.8750637E-03 1.9711380E-03 2.0721315E-03 2.1782959E-03 2.2898954E-03
2.4072078E-03 2.5305252E-03 2.6601543E-03 2.7964176E-03 2.9396541E-03
3.0902197E-03 3.2484888E-03 3.4148546E-03 3.5897303E-03 3.7735501E-03
3.9667702E-03 4.1698701E-03 4.3833535E-03 4.6077495E-03 4.8436142E-03
5.0915317E-03 5.3521157E-03 5.6260110E-03 5.9138947E-03 6.2164783E-03
6.5345089E-03 6.8687716E-03 7.2200907E-03 7.5893319E-03 7.9774046E-03
8.3852634E-03 8.8139111E-03 9.2644003E-03 9.7378365E-03 1.0235380E-02
1.0758249E-02 1.1307722E-02 1.1885141E-02 1.2491915E-02 1.3129522E-02
1.3799513E-02 1.4503515E-02 1.5243235E-02 1.6020464E-02 1.6837079E-02
1.7695049E-02 1.8596440E-02 1.9543415E-02 2.0538244E-02 2.1583302E-02
2.2681081E-02 2.3834190E-02 2.5045361E-02 2.6317454E-02 2.7653464E-02
2.9056524E-02 3.0529912E-02 3.2077056E-02 3.3701540E-02 3.5407109E-02
3.7197676E-02 3.9077325E-02 4.1050322E-02 4.3121112E-02 4.5294335E-02
4.7574822E-02 4.9967606E-02 5.2477922E-02 5.5111217E-02 5.7873147E-02
6.0769587E-02 6.3806626E-02 6.6990576E-02 7.0327967E-02 7.3825547E-02
7.7490284E-02 8.1329354E-02 8.5350145E-02 8.9560240E-02 9.3967412E-02
9.8579610E-02 1.0340494E-01 1.0845164E-01 1.1372808E-01 1.1924269E-01
1.2500398E-01 1.3102044E-01 1.3730055E-01 1.4385270E-01 1.5068511E-01
1.5780582E-01 1.6522256E-01 1.7294267E-01 1.8097303E-01 1.8931994E-01
1.9798899E-01 2.0698493E-01 2.1631155E-01 2.2597149E-01 2.3596611E-01
2.4629528E-01 2.5695718E-01 2.6794813E-01 2.7926235E-01 2.9089175E-01
3.0282568E-01 3.1505074E-01 3.2755050E-01 3.4030530E-01 3.5329205E-01
3.6648399E-01 3.7985057E-01 3.9335727E-01 4.0696553E-01 4.2063268E-01
4.3431200E-01 4.4795279E-01 4.6150057E-01 4.7489734E-01 4.8808198E-01
5.0099075E-01 5.1355784E-01 5.2571615E-01 5.3739805E-01 5.4853625E-01
5.5906479E-01 5.6892001E-01 5.7804151E-01 5.8637308E-01 5.9386360E-01
6.0046776E-01 6.0614663E-01 6.1086814E-01 6.1460726E-01 6.1734602E-01
6.1907342E-01 6.1978504E-01 6.1948266E-01 6.1817367E-01 6.1587053E-01
6.1259019E-01 6.0835353E-01 6.0318487E-01 5.9711161E-01 5.9016382E-01
5.8237409E-01 5.7377726E-01 5.6441031E-01 5.5431223E-01 5.4352388E-01
5.3208793E-01 5.2004863E-01 5.0745173E-01 4.9434427E-01 4.8077438E-01
4.6679108E-01 4.5244409E-01 4.3778358E-01 4.2285997E-01 4.0772369E-01
3.9242498E-01 3.7701366E-01 3.6153889E-01 3.4604900E-01 3.3059124E-01
3.1521157E-01 2.9995447E-01 2.8486274E-01 2.6997730E-01 2.5533701E-01
2.4097850E-01 2.2693600E-01 2.1324120E-01 1.9992312E-01 1.8700801E-01
1.7451923E-01 1.6247721E-01 1.5089936E-01 1.3980009E-01 1.2919076E-01
1.1907973E-01 1.0947240E-01 1.0037129E-01 9.1776102E-02 8.3683866E-02
7.6089065E-02 6.8983795E-02 6.2357934E-02 5.6199337E-02 5.0494032E-02
4.5226435E-02 4.0379566E-02 3.5935271E-02 3.1874442E-02 2.8177241E-02
2.4823311E-02 2.1791984E-02 1.9062481E-02 1.6614092E-02 1.4426352E-02
1.2479190E-02 1.0753075E-02 9.2291281E-03 7.8892335E-03 6.7161186E-03
5.6934232E-03 4.8057490E-03 4.0386935E-03 3.3788681E-03 2.8139025E-03
2.3324358E-03 1.9240970E-03 1.5794751E-03 1.2900811E-03 1.0483035E-03
8.4735852E-04 6.8123615E-04 5.4464424E-04 4.3295085E-04 3.4213403E-04
2.6878477E-04 2.0989847E-04 1.6290828E-04 1.2564282E-04 9.6276982E-05
7.3286736E-05 5.5408002E-05 4.1599490E-05 3.1009462E-05 2.2946240E-05
1.6852263E-05 1.2281479E-05 8.8797970E-06 6.3683565E-06 4.5293253E-06
3.1939570E-06 2.2326432E-06 1.5467042E-06 1.0616800E-06 7.2190017E-07
4.8613278E-07 3.2413354E-07 2.1393646E-07 1.3974953E-07 9.0337842E-08
5.7794927E-08 3.6620188E-08 2.3034752E-08 1.4481670E-08 8.9959234E-09
5.5199124E-09 3.3445832E-09 2.0004873E-09 1.1807846E-09 6.8754348E-10
3.9479718E-10 2.2347983E-10 1.2466231E-10 6.8501922E-11 3.7065950E-11
1.9741594E-11 1.0345455E-11 5.3321022E-12 2.7017524E-12 1.3452497E-12
6.5792720E-13 3.1591687E-13 1.4886250E-13 6.8803049E-14 3.1176476E-14
1.3842837E-14
Wavefunction 3d
2 .00
1.2953704E-09 1.3962591E-09 1.5050055E-09 1.6222215E-09 1.7485668E-09
1.8847523E-09 2.0315446E-09 2.1897696E-09 2.3603178E-09 2.5441490E-09
2.7422977E-09 2.9558790E-09 3.1860949E-09 3.4342409E-09 3.7017136E-09
3.9900180E-09 4.3007768E-09 4.6357388E-09 4.9967889E-09 5.3859590E-09
5.8054392E-09 6.2575902E-09 6.7449565E-09 7.2702808E-09 7.8365194E-09
8.4468589E-09 9.1047340E-09 9.8138470E-09 1.0578188E-08 1.1402060E-08
1.2290097E-08 1.3247299E-08 1.4279050E-08 1.5391159E-08 1.6589883E-08
1.7881968E-08 1.9274685E-08 2.0775872E-08 2.2393977E-08 2.4138106E-08
2.6018075E-08 2.8044462E-08 3.0228671E-08 3.2582994E-08 3.5120681E-08
3.7856011E-08 4.0804378E-08 4.3982374E-08 4.7407883E-08 5.1100182E-08
5.5080049E-08 5.9369882E-08 6.3993820E-08 6.8977886E-08 7.4350126E-08
8.0140772E-08 8.6382412E-08 9.3110168E-08 1.0036190E-07 1.0817842E-07
1.1660371E-07 1.2568519E-07 1.3547395E-07 1.4602509E-07 1.5739798E-07
1.6965661E-07 1.8286997E-07 1.9711242E-07 2.1246410E-07 2.2901140E-07
2.4684743E-07 2.6607256E-07 2.8679498E-07 3.0913129E-07 3.3320718E-07
3.5915812E-07 3.8713016E-07 4.1728068E-07 4.4977934E-07 4.8480902E-07
5.2256682E-07 5.6326520E-07 6.0713317E-07 6.5441756E-07 7.0538444E-07
7.6032058E-07 8.1953508E-07 8.8336114E-07 9.5215788E-07 1.0263124E-06
1.1062419E-06 1.1923961E-06 1.2852597E-06 1.3853553E-06 1.4932459E-06
1.6095387E-06 1.7348878E-06 1.8699985E-06 2.0156310E-06 2.1726044E-06
2.3418020E-06 2.5241755E-06 2.7207509E-06 2.9326340E-06 3.1610168E-06
3.4071840E-06 3.6725202E-06 3.9585180E-06 4.2667860E-06 4.5990582E-06
4.9572034E-06 5.3432360E-06 5.7593271E-06 6.2078169E-06 6.6912274E-06
7.2122773E-06 7.7738967E-06 8.3792437E-06 9.0317220E-06 9.7350006E-06
1.0493033E-05 1.1310083E-05 1.2190741E-05 1.3139960E-05 1.4163076E-05
1.5265838E-05 1.6454446E-05 1.7735581E-05 1.9116441E-05 2.0604786E-05
2.2208981E-05 2.3938039E-05 2.5801673E-05 2.7810354E-05 2.9975364E-05
3.2308864E-05 3.4823960E-05 3.7534775E-05 4.0456531E-05 4.3605631E-05
4.6999752E-05 5.0657947E-05 5.4600745E-05 5.8850271E-05 6.3430367E-05
6.8366726E-05 7.3687035E-05 7.9421128E-05 8.5601155E-05 9.2261759E-05
9.9440269E-05 1.0717691E-04 1.1551502E-04 1.2450130E-04 1.3418607E-04
1.4462355E-04 1.5587213E-04 1.6799476E-04 1.8105925E-04 1.9513862E-04
2.1031159E-04 2.2666292E-04 2.4428395E-04 2.6327305E-04 2.8373619E-04
3.0578753E-04 3.2955002E-04 3.5515609E-04 3.8274836E-04 4.1248046E-04
4.4451780E-04 4.7903855E-04 5.1623454E-04 5.5631234E-04 5.9949437E-04
6.4602010E-04 6.9614734E-04 7.5015363E-04 8.0833774E-04 8.7102124E-04
9.3855024E-04 1.0112972E-03 1.0896631E-03 1.1740791E-03 1.2650093E-03
1.3629530E-03 1.4684472E-03 1.5820695E-03 1.7044411E-03 1.8362301E-03
1.9781547E-03 2.1309869E-03 2.2955566E-03 2.4727557E-03 2.6635427E-03
2.8689469E-03 3.0900744E-03 3.3281127E-03 3.5843370E-03 3.8601159E-03
4.1569184E-03 4.4763205E-03 4.8200126E-03 5.1898073E-03 5.5876479E-03
6.0156165E-03 6.4759439E-03 6.9710186E-03 7.5033977E-03 8.0758169E-03
8.6912023E-03 9.3526814E-03 1.0063596E-02 1.0827515E-02 1.1648246E-02
1.2529851E-02 1.3476658E-02 1.4493279E-02 1.5584618E-02 1.6755893E-02
1.8012645E-02 1.9360755E-02 2.0806460E-02 2.2356361E-02 2.4017442E-02
2.5797078E-02 2.7703050E-02 2.9743549E-02 3.1927186E-02 3.4262997E-02
3.6760442E-02 3.9429405E-02 4.2280184E-02 4.5323482E-02 4.8570388E-02
5.2032349E-02 5.5721139E-02 5.9648815E-02 6.3827664E-02 6.8270134E-02
7.2988759E-02 7.7996059E-02 8.3304436E-02 8.8926035E-02 9.4872603E-02
1.0115532E-01 1.0778458E-01 1.1476983E-01 1.2211928E-01 1.2983967E-01
1.3793596E-01 1.4641108E-01 1.5526555E-01 1.6449722E-01 1.7410089E-01
1.8406805E-01 1.9438653E-01 2.0504026E-01 2.1600912E-01 2.2726872E-01
2.3879042E-01 2.5054143E-01 2.6248499E-01 2.7458074E-01 2.8678535E-01
2.9905317E-01 3.1133719E-01 3.2359012E-01 3.3576561E-01 3.4781960E-01
3.5971164E-01 3.7140630E-01 3.8287435E-01 3.9409377E-01 4.0505053E-01
4.1573882E-01 4.2616099E-01 4.3632685E-01 4.4625250E-01 4.5595864E-01
4.6546840E-01 4.7480491E-01 4.8398857E-01 4.9303448E-01 5.0194990E-01
5.1073218E-01 5.1936732E-01 5.2782922E-01 5.3607975E-01 5.4406970E-01
5.5174051E-01 5.5902663E-01 5.6585830E-01 5.7216453E-01 5.7787586E-01
5.8292686E-01 5.8725799E-01 5.9081682E-01 5.9355855E-01 5.9544597E-01
5.9644888E-01 5.9654340E-01 5.9571103E-01 5.9393797E-01 5.9121453E-01
5.8753485E-01 5.8289678E-01 5.7730208E-01 5.7075666E-01 5.6327087E-01
5.5485986E-01 5.4554381E-01 5.3534815E-01 5.2430365E-01 5.1244639E-01
4.9981773E-01 4.8646411E-01 4.7243684E-01 4.5779172E-01 4.4258874E-01
4.2689160E-01 4.1076722E-01 3.9428520E-01 3.7751725E-01 3.6053657E-01
3.4341719E-01 3.2623332E-01 3.0905871E-01 2.9196593E-01 2.7502573E-01
2.5830644E-01 2.4187329E-01 2.2578791E-01 2.1010773E-01 1.9488560E-01
1.8016927E-01 1.6600114E-01 1.5241793E-01 1.3945051E-01 1.2712376E-01
1.1545656E-01 1.0446180E-01 9.4146502E-02 8.4512043E-02 7.5554384E-02
6.7264412E-02 5.9628322E-02 5.2628052E-02 4.6241755E-02 4.0444304E-02
3.5207814E-02 3.0502174E-02 2.6295580E-02 2.2555052E-02 1.9246935E-02
1.6337371E-02 1.3792734E-02 1.1580021E-02 9.6672020E-03 8.0235153E-03
6.6197149E-03 5.4282647E-03 4.4234828E-03 3.5816368E-03 2.8809950E-03
2.3018351E-03 1.8264176E-03 1.4389269E-03 1.1253868E-03 8.7356737E-04
6.7296675E-04 5.1441665E-04 3.9009718E-04 2.9341140E-04 2.1884434E-04
1.6182789E-04 1.1861355E-04 8.6154689E-05 6.1999124E-05 4.4192649E-05
3.1193606E-05 2.1798308E-05 1.5076811E-05 1.0318362E-05 6.9856811E-06
4.6771654E-06 3.0960566E-06 2.0256311E-06 1.3095046E-06 8.3621039E-07
5.2728966E-07 3.2822220E-07 2.0161737E-07 1.2217488E-07 7.3009403E-08
4.3009428E-08 2.4967652E-08 1.4277691E-08 8.0396558E-09 4.4559961E-09
2.4299888E-09 1.3032736E-09 6.8715365E-10 3.5601586E-10 1.8117047E-10
9.0512449E-11 4.4373850E-11 2.1337007E-11 1.0058004E-11 4.6456015E-12
2.1013775E-12 9.3047685E-13 4.0330390E-13 1.7152658E-13 7.2805446E-14
3.0189522E-14 1.2222260E-14 4.8282096E-15 1.8599012E-15 6.9820954E-16
2.5526411E-16 9.0826093E-17 3.1430392E-17 1.0570637E-17 3.4526359E-18
1.0944021E-18 3.3639505E-19 1.0019142E-19 2.8891685E-20 8.0597391E-21
2.1732529E-21
espresso-5.1/pseudo/Ni.rel-pbe-nd-rrkjus.UPF 0000644 0001750 0001750 00006164257 12341373031 017007 0 ustar mba mba
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 2Sep2007
Ni
2 The Pseudo was generated with a Fully-Relativistic Calculation
-1 1.7000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
4S 1 0 1.00 2.00000000000 2.50000000000 -0.33011621065
4S 1 0 0.00 2.00000000000 2.50000000000 0.10000000000
4P 2 1 0.00 2.40000000000 2.60000000000 -0.05696910468
4P 2 1 0.00 2.40000000000 2.60000000000 0.30000000000
4P 2 1 0.00 2.40000000000 2.60000000000 -0.05454257888
4P 2 1 0.00 2.40000000000 2.60000000000 0.30000000000
3D 3 2 4.00 1.60000000000 2.50000000000 -0.35045629533
3D 3 2 0.00 1.60000000000 2.50000000000 -0.25000000000
3D 3 2 5.00 1.60000000000 2.50000000000 -0.33442538620
3D 3 2 0.00 1.60000000000 2.50000000000 -0.25000000000
0 Version Number
Ni Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
10.00000000000 Z valence
-90.30524855311 Total energy
23.557 371.902 Suggested cutoff for wfc and rho
2 Max angular momentum component
1195 Number of points in mesh
3 10 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3D 2 4.00
3D 2 5.00
4S 0 1.00
3.25672130555E-05 3.29768581668E-05 3.33916559792E-05 3.38116713058E-05
3.42369697748E-05 3.46676178400E-05 3.51036827910E-05 3.55452327639E-05
3.59923367517E-05 3.64450646154E-05 3.69034870946E-05 3.73676758187E-05
3.78377033181E-05 3.83136430357E-05 3.87955693380E-05 3.92835575269E-05
3.97776838516E-05 4.02780255203E-05 4.07846607125E-05 4.12976685909E-05
4.18171293140E-05 4.23431240486E-05 4.28757349825E-05 4.34150453373E-05
4.39611393812E-05 4.45141024426E-05 4.50740209230E-05 4.56409823109E-05
4.62150751952E-05 4.67963892790E-05 4.73850153938E-05 4.79810455137E-05
4.85845727696E-05 4.91956914638E-05 4.98144970849E-05 5.04410863225E-05
5.10755570824E-05 5.17180085021E-05 5.23685409658E-05 5.30272561206E-05
5.36942568921E-05 5.43696475004E-05 5.50535334767E-05 5.57460216797E-05
5.64472203120E-05 5.71572389373E-05 5.78761884975E-05 5.86041813298E-05
5.93413311848E-05 6.00877532434E-05 6.08435641358E-05 6.16088819588E-05
6.23838262950E-05 6.31685182310E-05 6.39630803765E-05 6.47676368834E-05
6.55823134653E-05 6.64072374172E-05 6.72425376350E-05 6.80883446361E-05
6.89447905796E-05 6.98120092868E-05 7.06901362626E-05 7.15793087160E-05
7.24796655820E-05 7.33913475432E-05 7.43144970518E-05 7.52492583517E-05
7.61957775013E-05 7.71542023962E-05 7.81246827922E-05 7.91073703289E-05
8.01024185531E-05 8.11099829431E-05 8.21302209330E-05 8.31632919371E-05
8.42093573747E-05 8.52685806957E-05 8.63411274059E-05 8.74271650929E-05
8.85268634524E-05 8.96403943143E-05 9.07679316703E-05 9.19096517003E-05
9.30657328003E-05 9.42363556104E-05 9.54217030428E-05 9.66219603105E-05
9.78373149560E-05 9.90679568811E-05 1.00314078376E-04 1.01575874150E-04
1.02853541360E-04 1.04147279646E-04 1.05457291156E-04 1.06783780583E-04
1.08126955192E-04 1.09487024858E-04 1.10864202095E-04 1.12258702088E-04
1.13670742732E-04 1.15100544662E-04 1.16548331285E-04 1.18014328822E-04
1.19498766338E-04 1.21001875780E-04 1.22523892011E-04 1.24065052849E-04
1.25625599104E-04 1.27205774615E-04 1.28805826286E-04 1.30426004130E-04
1.32066561303E-04 1.33727754144E-04 1.35409842220E-04 1.37113088358E-04
1.38837758696E-04 1.40584122715E-04 1.42352453290E-04 1.44143026726E-04
1.45956122802E-04 1.47792024820E-04 1.49651019642E-04 1.51533397741E-04
1.53439453241E-04 1.55369483968E-04 1.57323791493E-04 1.59302681181E-04
1.61306462236E-04 1.63335447755E-04 1.65389954769E-04 1.67470304300E-04
1.69576821408E-04 1.71709835238E-04 1.73869679080E-04 1.76056690412E-04
1.78271210961E-04 1.80513586749E-04 1.82784168153E-04 1.85083309954E-04
1.87411371399E-04 1.89768716253E-04 1.92155712854E-04 1.94572734176E-04
1.97020157884E-04 1.99498366393E-04 2.02007746927E-04 2.04548691582E-04
2.07121597387E-04 2.09726866363E-04 2.12364905588E-04 2.15036127262E-04
2.17740948768E-04 2.20479792741E-04 2.23253087130E-04 2.26061265267E-04
2.28904765938E-04 2.31784033443E-04 2.34699517676E-04 2.37651674186E-04
2.40640964253E-04 2.43667854961E-04 2.46732819266E-04 2.49836336077E-04
2.52978890323E-04 2.56160973036E-04 2.59383081422E-04 2.62645718942E-04
2.65949395390E-04 2.69294626972E-04 2.72681936388E-04 2.76111852911E-04
2.79584912472E-04 2.83101657745E-04 2.86662638228E-04 2.90268410332E-04
2.93919537465E-04 2.97616590124E-04 3.01360145980E-04 3.05150789973E-04
3.08989114397E-04 3.12875718999E-04 3.16811211069E-04 3.20796205535E-04
3.24831325061E-04 3.28917200142E-04 3.33054469205E-04 3.37243778706E-04
3.41485783234E-04 3.45781145610E-04 3.50130536994E-04 3.54534636986E-04
3.58994133737E-04 3.63509724051E-04 3.68082113500E-04 3.72712016528E-04
3.77400156566E-04 3.82147266147E-04 3.86954087016E-04 3.91821370248E-04
3.96749876366E-04 4.01740375459E-04 4.06793647304E-04 4.11910481484E-04
4.17091677514E-04 4.22338044968E-04 4.27650403600E-04 4.33029583478E-04
4.38476425110E-04 4.43991779575E-04 4.49576508658E-04 4.55231484986E-04
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4.84591393293E-04 4.90686802650E-04 4.96858882819E-04 5.03108598199E-04
5.09436925321E-04 5.15844853000E-04 5.22333382486E-04 5.28903527625E-04
5.35556315017E-04 5.42292784173E-04 5.49113987679E-04 5.56020991364E-04
5.63014874459E-04 5.70096729774E-04 5.77267663863E-04 5.84528797199E-04
5.91881264349E-04 5.99326214150E-04 6.06864809892E-04 6.14498229495E-04
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6.54129960312E-04 6.62357902319E-04 6.70689339096E-04 6.79125572447E-04
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7.59990587085E-04 7.69550091856E-04 7.79229840394E-04 7.89031345181E-04
7.98956137720E-04 8.09005768782E-04 8.19181808640E-04 8.29485847323E-04
8.39919494857E-04 8.50484381522E-04 8.61182158101E-04 8.72014496144E-04
8.82983088226E-04 8.94089648213E-04 9.05335911526E-04 9.16723635417E-04
9.28254599241E-04 9.39930604735E-04 9.51753476298E-04 9.63725061279E-04
9.75847230260E-04 9.88121877357E-04 1.00055092051E-03 1.01313630178E-03
1.02587998765E-03 1.03878396936E-03 1.05185026318E-03 1.06508091075E-03
1.07847797937E-03 1.09204356237E-03 1.10577977940E-03 1.11968877677E-03
1.13377272779E-03 1.14803383310E-03 1.16247432104E-03 1.17709644795E-03
1.19190249858E-03 1.20689478640E-03 1.22207565399E-03 1.23744747338E-03
1.25301264646E-03 1.26877360531E-03 1.28473281262E-03 1.30089276205E-03
1.31725597862E-03 1.33382501911E-03 1.35060247248E-03 1.36759096023E-03
1.38479313685E-03 1.40221169021E-03 1.41984934201E-03 1.43770884815E-03
1.45579299923E-03 1.47410462092E-03 1.49264657446E-03 1.51142175707E-03
1.53043310239E-03 1.54968358101E-03 1.56917620084E-03 1.58891400764E-03
1.60890008548E-03 1.62913755724E-03 1.64962958506E-03 1.67037937086E-03
1.69139015683E-03 1.71266522595E-03 1.73420790250E-03 1.75602155256E-03
1.77810958457E-03 1.80047544981E-03 1.82312264301E-03 1.84605470282E-03
1.86927521244E-03 1.89278780012E-03 1.91659613974E-03 1.94070395141E-03
1.96511500201E-03 1.98983310584E-03 2.01486212513E-03 2.04020597074E-03
2.06586860267E-03 2.09185403078E-03 2.11816631534E-03 2.14480956769E-03
2.17178795090E-03 2.19910568040E-03 2.22676702463E-03 2.25477630574E-03
2.28313790024E-03 2.31185623968E-03 2.34093581136E-03 2.37038115902E-03
2.40019688356E-03 2.43038764375E-03 2.46095815695E-03 2.49191319987E-03
2.52325760930E-03 2.55499628286E-03 2.58713417979E-03 2.61967632170E-03
2.65262779337E-03 2.68599374352E-03 2.71977938566E-03 2.75398999887E-03
2.78863092861E-03 2.82370758761E-03 2.85922545667E-03 2.89519008552E-03
2.93160709371E-03 2.96848217148E-03 3.00582108062E-03 3.04362965542E-03
3.08191380355E-03 3.12067950698E-03 3.15993282293E-03 3.19967988482E-03
3.23992690319E-03 3.28068016674E-03 3.32194604324E-03 3.36373098056E-03
3.40604150770E-03 3.44888423575E-03 3.49226585898E-03 3.53619315585E-03
3.58067299010E-03 3.62571231179E-03 3.67131815840E-03 3.71749765595E-03
3.76425802007E-03 3.81160655716E-03 3.85955066553E-03 3.90809783654E-03
3.95725565580E-03 4.00703180430E-03 4.05743405967E-03 4.10847029737E-03
4.16014849191E-03 4.21247671812E-03 4.26546315238E-03 4.31911607394E-03
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6.20621226609E-03 6.28427680633E-03 6.36332327760E-03 6.44336403109E-03
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6.85892530788E-03 6.94519996749E-03 7.03255982872E-03 7.12101854173E-03
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1.02323141736E-02 1.03610208416E-02 1.04913464401E-02 1.06233113329E-02
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1.13084560493E-02 1.14506989157E-02 1.15947309771E-02 1.17405747388E-02
1.18882529892E-02 1.20377888033E-02 1.21892055465E-02 1.23425268777E-02
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1.52648189982E-02 1.54568267842E-02 1.56512497309E-02 1.58481182172E-02
1.60474630042E-02 1.62493152399E-02 1.64537064642E-02 1.66606686137E-02
1.68702340265E-02 1.70824354476E-02 1.72973060341E-02 1.75148793599E-02
1.77351894211E-02 1.79582706418E-02 1.81841578788E-02 1.84128864275E-02
1.86444920272E-02 1.88790108666E-02 1.91164795900E-02 1.93569353021E-02
1.96004155748E-02 1.98469584523E-02 2.00966024574E-02 2.03493865975E-02
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4P
4 1 Beta L
915
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4P
6 1 Beta L
915
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1.97823907178E-01 2.05341032292E-01 2.13142472908E-01 2.21238729837E-01
2.29641647106E-01 2.38362029199E-01 2.47411912197E-01 2.56803730610E-01
2.66550480298E-01 2.76664865695E-01 2.87161410252E-01 2.98053797408E-01
3.09357002216E-01 3.21086351733E-01 3.33257919177E-01 3.45887824233E-01
3.58993371375E-01 3.72592406719E-01 3.86702753203E-01 4.01344042446E-01
4.16535568091E-01 4.32297806181E-01 4.48652013863E-01 4.65619978114E-01
4.83224448239E-01 5.01488835154E-01 5.20437731040E-01 5.40096121138E-01
5.60490174029E-01 5.81646947819E-01 6.03594540122E-01 6.26361747858E-01
6.49978792686E-01 6.74476625799E-01 6.99887483890E-01 7.26244541035E-01
7.53582342435E-01 7.81936536077E-01 8.11343878885E-01 8.41842680997E-01
8.73472249564E-01 9.06273437506E-01 9.40288530134E-01 9.75560905291E-01
1.01213591592E+00 1.05006000258E+00 1.08938139956E+00 1.13014980861E+00
1.17241669226E+00 1.21623502573E+00 1.26165976578E+00 1.30874737916E+00
1.35755637473E+00 1.40814698515E+00 1.46058137263E+00 1.51492372438E+00
1.57124014940E+00 1.62959887429E+00 1.69007011772E+00 1.75272627376E+00
1.81764199766E+00 1.88489394213E+00 1.95456120537E+00 2.02672506414E+00
2.10146915828E+00 2.17887942899E+00 2.25904428738E+00 2.34205438100E+00
2.42800301041E+00 2.51698567427E+00 2.60910057000E+00 2.70444814630E+00
2.80313144851E+00 2.90525597490E+00 3.01092957941E+00 3.12026270223E+00
3.23336805788E+00 3.35036078578E+00 3.47135837538E+00 3.59648050634E+00
3.72584913225E+00 3.85958827627E+00 3.99782399614E+00 4.14068421764E+00
4.28829869188E+00 4.44079875707E+00 4.59831720212E+00 4.76098810970E+00
4.92894659532E+00 5.10232859905E+00 5.28127059217E+00 5.46590932920E+00
5.65638149832E+00 5.85282334251E+00 6.05537030552E+00 6.26415659259E+00
6.47931469319E+00 6.70097486153E+00 6.92926459597E+00 7.16430798140E+00
7.40622507003E+00 7.65513117997E+00 7.91113608135E+00 8.17434321567E+00
8.44484878236E+00 8.72274079539E+00 9.00809803511E+00 9.30098897207E+00
9.60147058648E+00 9.90958709631E+00 1.02253686423E+01 1.05488298422E+01
1.08799683195E+01 1.12187630297E+01 1.15651726522E+01 1.19191337198E+01
1.22805587823E+01 1.26493343876E+01 1.30253190188E+01 1.34083408756E+01
1.37981956151E+01 1.41946439561E+01 1.45974091806E+01 1.50061745877E+01
1.54205808019E+01 1.58402230374E+01 1.62646482682E+01 1.66933523294E+01
1.71257769721E+01 1.75613068521E+01 1.79992664999E+01 1.84389172765E+01
1.88794543132E+01 1.93200034970E+01 1.97596184885E+01 2.01972778200E+01
2.06318820998E+01 2.10622513514E+01 2.14871225348E+01 2.19051472838E+01
2.23148899047E+01 2.27148256945E+01 2.31033396142E+01 2.34787254055E+01
2.38391851791E+01 2.41828295633E+01 2.45076784876E+01 2.48116626514E+01
2.50926257955E+01 2.53483278216E+01 2.55764488760E+01 2.57745944720E+01
2.59403017491E+01 2.60710469633E+01 2.61642542997E+01 2.62173061028E+01
2.62275546289E+01 2.61923353855E+01 2.61089821755E+01 2.59748438902E+01
2.57873031572E+01 2.55437968725E+01 2.52418386836E+01 2.48790434450E+01
2.44531536567E+01 2.39620678785E+01 2.34038710870E+01 2.27768668944E+01
2.20796115475E+01 2.13109495593E+01 2.04700507954E+01 1.95564488014E+01
1.85700800879E+01 1.75113240513E+01 1.63810431513E+01 1.51806228959E+01
1.39120111298E+01 1.25777560506E+01 1.11810423115E+01 9.72572449995E+00
8.21635720458E+00 6.65822082802E+00 5.05734220990E+00 3.42050910279E+00
1.75527741600E+00 6.99701726909E-02 -1.62633299089E+00 -3.32381697075E+00
-5.01196416457E+00 -6.67960050896E+00 -8.31495579032E+00 -9.90573941475E+00
-1.14392328098E+01 -1.29023995260E+01 -1.42820140671E+01 -1.55648918556E+01
-1.67382296189E+01 -1.77894645307E+01 -1.87063681937E+01 -1.94772388956E+01
-2.00911140335E+01 -2.05380027723E+01 -2.08091386442E+01 -2.08972514282E+01
-2.07968572316E+01 -2.05045651658E+01 -2.00193984812E+01 -1.93431273862E+01
-1.84806100550E+01 -1.74401376119E+01 -1.62337779861E+01 -1.48777126762E+01
-1.33925594859E+01 -1.18036732744E+01 -1.01414157580E+01 -8.44138427579E+00
-6.74458843279E+00 -5.09756245981E+00 -3.55239999364E+00 -2.16669896223E+00
-1.00338524197E+00 -1.30560740357E-01 3.80203637029E-01 4.41952270985E-01
7.44282978033E-02 -7.33387634766E-03 7.70201147450E-04 -3.52096978513E-05
4.29002956195E-05 3.35982051915E-05 3.31326923246E-05 3.19472468199E-05
3.09770771198E-05 3.01166932431E-05 2.93645028397E-05
1.60 2.50
3D
15 Number of nonzero Dij
1 1 3.29618166167E-01
1 2 -3.03805162315E-01
2 2 2.80458726174E-01
3 3 4.32548359392E-02
3 4 6.45149604853E-02
4 4 9.63167798653E-02
5 5 4.28615146570E-02
5 6 6.50910333788E-02
6 6 9.88863495494E-02
7 7 3.70139988037E+00
7 8 4.12413793960E+00
8 8 4.58989063133E+00
9 9 3.67374243695E+00
9 10 3.98431632453E+00
10 10 4.31951278681E+00
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 0 i j (l(j))
-1.19402001602E-01 Q_int
7.27289262262E-11 7.45700677261E-11 7.64578179433E-11 7.83933567829E-11
8.03778940197E-11 8.24126700538E-11 8.44989566864E-11 8.66380579144E-11
8.88313107455E-11 9.10800860339E-11 9.33857893373E-11 9.57498617950E-11
9.81737810291E-11 1.00659062068E-10 1.03207258292E-10 1.05819962408E-10
1.08498807440E-10 1.11245467754E-10 1.14061660100E-10 1.16949144691E-10
1.19909726299E-10 1.22945255382E-10 1.26057629245E-10 1.29248793223E-10
1.32520741896E-10 1.35875520340E-10 1.39315225398E-10 1.42842006998E-10
1.46458069493E-10 1.50165673040E-10 1.53967135010E-10 1.57864831441E-10
1.61861198520E-10 1.65958734104E-10 1.70159999288E-10 1.74467619997E-10
1.78884288634E-10 1.83412765760E-10 1.88055881820E-10 1.92816538912E-10
1.97697712601E-10 2.02702453778E-10 2.07833890568E-10 2.13095230287E-10
2.18489761440E-10 2.24020855785E-10 2.29691970435E-10 2.35506650019E-10
2.41468528902E-10 2.47581333448E-10 2.53848884360E-10 2.60275099059E-10
2.66863994137E-10 2.73619687866E-10 2.80546402773E-10 2.87648468279E-10
2.94930323403E-10 3.02396519542E-10 3.10051723307E-10 3.17900719449E-10
3.25948413844E-10 3.34199836559E-10 3.42660145001E-10 3.51334627135E-10
3.60228704793E-10 3.69347937058E-10 3.78698023745E-10 3.88284808960E-10
3.98114284752E-10 4.08192594860E-10 4.18526038552E-10 4.29121074564E-10
4.39984325132E-10 4.51122580139E-10 4.62542801351E-10 4.74252126775E-10
4.86257875114E-10 4.98567550347E-10 5.11188846417E-10 5.24129652037E-10
5.37398055628E-10 5.51002350367E-10 5.64951039373E-10 5.79252841026E-10
5.93916694409E-10 6.08951764899E-10 6.24367449898E-10 6.40173384701E-10
6.56379448524E-10 6.72995770674E-10 6.90032736884E-10 7.07500995801E-10
7.25411465644E-10 7.43775341030E-10 7.62604099966E-10 7.81909511025E-10
8.01703640706E-10 8.21998860969E-10 8.42807856972E-10 8.64143635000E-10
8.86019530592E-10 9.08449216878E-10 9.31446713123E-10 9.55026393493E-10
9.79202996034E-10 1.00399163189E-09 1.02940779474E-09 1.05546737049E-09
1.08218664721E-09 1.10958232528E-09 1.13767152786E-09 1.16647181160E-09
1.19600117757E-09 1.22627808257E-09 1.25732145060E-09 1.28915068476E-09
1.32178567930E-09 1.35524683214E-09 1.38955505753E-09 1.42473179919E-09
1.46079904368E-09 1.49777933417E-09 1.53569578447E-09 1.57457209357E-09
1.61443256036E-09 1.65530209888E-09 1.69720625385E-09 1.74017121668E-09
1.78422384179E-09 1.82939166344E-09 1.87570291292E-09 1.92318653619E-09
1.97187221197E-09 2.02179037031E-09 2.07297221161E-09 2.12544972606E-09
2.17925571375E-09 2.23442380504E-09 2.29098848169E-09 2.34898509834E-09
2.40844990465E-09 2.46942006792E-09 2.53193369636E-09 2.59602986288E-09
2.66174862952E-09 2.72913107250E-09 2.79821930786E-09 2.86905651784E-09
2.94168697781E-09 3.01615608399E-09 3.09251038178E-09 3.17079759490E-09
3.25106665519E-09 3.33336773318E-09 3.41775226949E-09 3.50427300693E-09
3.59298402352E-09 3.68394076624E-09 3.77720008572E-09 3.87282027175E-09
3.97086108973E-09 4.07138381802E-09 4.17445128623E-09 4.28012791449E-09
4.38847975373E-09 4.49957452696E-09 4.61348167158E-09 4.73027238279E-09
4.85001965809E-09 4.97279834292E-09 5.09868517739E-09 5.22775884430E-09
5.36010001830E-09 5.49579141629E-09 5.63491784915E-09 5.77756627472E-09
5.92382585218E-09 6.07378799774E-09 6.22754644183E-09 6.38519728760E-09
6.54683907108E-09 6.71257282270E-09 6.88250213045E-09 7.05673320463E-09
7.23537494423E-09 7.41853900501E-09 7.60633986925E-09 7.79889491732E-09
7.99632450106E-09 8.19875201897E-09 8.40630399335E-09 8.61911014939E-09
8.83730349622E-09 9.06102041006E-09 9.29040071945E-09 9.52558779265E-09
9.76672862722E-09 1.00139739419E-08 1.02674782710E-08 1.05274000604E-08
1.07939017674E-08 1.10671499617E-08 1.13473154295E-08 1.16345732805E-08
1.19291030573E-08 1.22310888475E-08 1.25407193985E-08 1.28581882363E-08
1.31836937854E-08 1.35174394936E-08 1.38596339589E-08 1.42104910595E-08
1.45702300883E-08 1.49390758890E-08 1.53172589975E-08 1.57050157852E-08
1.61025886074E-08 1.65102259543E-08 1.69281826065E-08 1.73567197941E-08
1.77961053603E-08 1.82466139282E-08 1.87085270731E-08 1.91821334980E-08
1.96677292142E-08 2.01656177263E-08 2.06761102218E-08 2.11995257658E-08
2.17361915000E-08 2.22864428476E-08 2.28506237226E-08 2.34290867450E-08
2.40221934607E-08 2.46303145681E-08 2.52538301493E-08 2.58931299077E-08
2.65486134117E-08 2.72206903442E-08 2.79097807589E-08 2.86163153425E-08
2.93407356840E-08 3.00834945507E-08 3.08450561711E-08 3.16258965250E-08
3.24265036410E-08 3.32473779013E-08 3.40890323548E-08 3.49519930371E-08
3.58367992998E-08 3.67440041473E-08 3.76741745823E-08 3.86278919603E-08
3.96057523527E-08 4.06083669196E-08 4.16363622912E-08 4.26903809598E-08
4.37710816812E-08 4.48791398862E-08 4.60152481029E-08 4.71801163889E-08
4.83744727759E-08 4.95990637238E-08 5.08546545874E-08 5.21420300949E-08
5.34619948378E-08 5.48153737739E-08 5.62030127428E-08 5.76257789942E-08
5.90845617302E-08 6.05802726602E-08 6.21138465714E-08 6.36862419121E-08
6.52984413911E-08 6.69514525913E-08 6.86463085997E-08 7.03840686524E-08
7.21658187965E-08 7.39926725690E-08 7.58657716921E-08 7.77862867866E-08
7.97554181033E-08 8.17743962731E-08 8.38444830753E-08 8.59669722264E-08
8.81431901881E-08 9.03744969958E-08 9.26622871087E-08 9.50079902804E-08
9.74130724525E-08 9.98790366702E-08 1.02407424021E-07 1.04999814598E-07
1.07657828486E-07 1.10383126775E-07 1.13177412595E-07 1.16042432184E-07
1.18979975974E-07 1.21991879714E-07 1.25080025612E-07 1.28246343516E-07
1.31492812114E-07 1.34821460172E-07 1.38234367803E-07 1.41733667763E-07
1.45321546785E-07 1.49000246944E-07 1.52772067057E-07 1.56639364120E-07
1.60604554776E-07 1.64670116830E-07 1.68838590792E-07 1.73112581464E-07
1.77494759568E-07 1.81987863412E-07 1.86594700601E-07 1.91318149790E-07
1.96161162480E-07 2.01126764862E-07 2.06218059706E-07 2.11438228298E-07
2.16790532427E-07 2.22278316418E-07 2.27905009225E-07 2.33674126567E-07
2.39589273125E-07 2.45654144790E-07 2.51872530972E-07 2.58248316965E-07
2.64785486369E-07 2.71488123580E-07 2.78360416337E-07 2.85406658337E-07
2.92631251910E-07 3.00038710773E-07 3.07633662841E-07 3.15420853116E-07
3.23405146650E-07 3.31591531576E-07 3.39985122223E-07 3.48591162307E-07
3.57415028199E-07 3.66462232283E-07 3.75738426391E-07 3.85249405327E-07
3.95001110488E-07 4.04999633560E-07 4.15251220325E-07 4.25762274550E-07
4.36539361983E-07 4.47589214448E-07 4.58918734039E-07 4.70534997423E-07
4.82445260254E-07 4.94656961695E-07 5.07177729054E-07 5.20015382538E-07
5.33177940128E-07 5.46673622573E-07 5.60510858514E-07 5.74698289737E-07
5.89244776556E-07 6.04159403331E-07 6.19451484129E-07 6.35130568525E-07
6.51206447550E-07 6.67689159787E-07 6.84588997623E-07 7.01916513657E-07
7.19682527271E-07 7.37898131364E-07 7.56574699258E-07 7.75723891776E-07
7.95357664496E-07 8.15488275197E-07 8.36128291480E-07 8.57290598587E-07
8.78988407419E-07 9.01235262750E-07 9.24045051652E-07 9.47432012127E-07
9.71410741965E-07 9.95996207812E-07 1.02120375448E-06 1.04704911446E-06
1.07354841775E-06 1.10071820181E-06 1.12857542189E-06 1.15713746152E-06
1.18642214334E-06 1.21644774014E-06 1.24723298620E-06 1.27879708896E-06
1.31115974089E-06 1.34434113172E-06 1.37836196098E-06 1.41324345085E-06
1.44900735927E-06 1.48567599346E-06 1.52327222377E-06 1.56181949781E-06
1.60134185500E-06 1.64186394145E-06 1.68341102524E-06 1.72600901205E-06
1.76968446120E-06 1.81446460208E-06 1.86037735101E-06 1.90745132849E-06
1.95571587692E-06 2.00520107870E-06 2.05593777487E-06 2.10795758414E-06
2.16129292240E-06 2.21597702278E-06 2.27204395613E-06 2.32952865204E-06
2.38846692043E-06 2.44889547358E-06 2.51085194878E-06 2.57437493157E-06
2.63950397941E-06 2.70627964614E-06 2.77474350688E-06 2.84493818363E-06
2.91690737150E-06 2.99069586553E-06 3.06634958827E-06 3.14391561797E-06
3.22344221747E-06 3.30497886383E-06 3.38857627869E-06 3.47428645937E-06
3.56216271071E-06 3.65225967776E-06 3.74463337919E-06 3.83934124161E-06
3.93644213466E-06 4.03599640700E-06 4.13806592318E-06 4.24271410138E-06
4.35000595216E-06 4.46000811803E-06 4.57278891411E-06 4.68841836971E-06
4.80696827094E-06 4.92851220437E-06 5.05312560176E-06 5.18088578586E-06
5.31187201729E-06 5.44616554267E-06 5.58384964378E-06 5.72500968800E-06
5.86973317995E-06 6.01810981437E-06 6.17023153025E-06 6.32619256635E-06
6.48608951794E-06 6.65002139499E-06 6.81808968175E-06 6.99039839770E-06
7.16705416001E-06 7.34816624749E-06 7.53384666604E-06 7.72421021569E-06
7.91937455919E-06 8.11946029227E-06 8.32459101556E-06 8.53489340820E-06
8.75049730315E-06 8.97153576436E-06 9.19814516570E-06 9.43046527170E-06
9.66863932031E-06 9.91281410744E-06 1.01631400736E-05 1.04197713924E-05
1.06828660614E-05 1.09525859945E-05 1.12290971174E-05 1.15125694641E-05
1.18031772765E-05 1.21010991058E-05 1.24065179168E-05 1.27196211936E-05
1.30406010487E-05 1.33696543338E-05 1.37069827539E-05 1.40527929830E-05
1.44072967829E-05 1.47707111252E-05 1.51432583147E-05 1.55251661167E-05
1.59166678867E-05 1.63180027026E-05 1.67294155005E-05 1.71511572128E-05
1.75834849095E-05 1.80266619428E-05 1.84809580946E-05 1.89466497269E-05
1.94240199358E-05 1.99133587084E-05 2.04149630835E-05 2.09291373149E-05
2.14561930389E-05 2.19964494443E-05 2.25502334470E-05 2.31178798669E-05
2.36997316097E-05 2.42961398510E-05 2.49074642249E-05 2.55340730163E-05
2.61763433564E-05 2.68346614223E-05 2.75094226406E-05 2.82010318945E-05
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1.71454065514E-04 9.10175133573E-05 4.32395683263E-05 1.74842518968E-05
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3D 2 4.00 Wavefunction
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1.02219361462E-13 1.06125367404E-13 1.10180629634E-13 1.14390851533E-13
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1.44308139736E-11 1.49822441738E-11 1.55547456219E-11 1.61491234921E-11
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1.01429667489E-10 1.05305497084E-10 1.09329429830E-10 1.13507125044E-10
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1.59073371701E-10 1.65151881719E-10 1.71462663666E-10 1.78014593112E-10
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3.36758267839E-10 3.49626469593E-10 3.62986390764E-10 3.76856820915E-10
3.91257267595E-10 4.06207983775E-10 4.21729996329E-10 4.37845135612E-10
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1.11807617348E-09 1.16080006588E-09 1.20515652152E-09 1.25120792379E-09
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5.01086065178E-09 5.20233526521E-09 5.40112648155E-09 5.60751388123E-09
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9.13037046916E-09 9.47925912791E-09 9.84147945256E-09 1.02175408684E-08
1.06079722666E-08 1.10133227480E-08 1.14341623954E-08 1.18710830752E-08
1.23246992700E-08 1.27956489424E-08 1.32845944326E-08 1.37922233897E-08
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1.93289405498E-08 2.00675343697E-08 2.08343511022E-08 2.16304691863E-08
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3.03137378371E-08 3.14720786770E-08 3.26746815421E-08 3.39232377411E-08
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1.00643973968E-07 1.04489724887E-07 1.08482425997E-07 1.12627692323E-07
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7.79488950742E-06 8.09266852477E-06 8.40182116410E-06 8.72278169460E-06
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1.05210988021E-05 1.09230003067E-05 1.13402508403E-05 1.17734363765E-05
1.22231652464E-05 1.26900689937E-05 1.31748032423E-05 1.36780486371E-05
1.42005117818E-05 1.47429262344E-05 1.53060535382E-05 1.58906842687E-05
1.64976391658E-05 1.71277702670E-05 1.77819620947E-05 1.84611329127E-05
1.91662359920E-05 1.98982609541E-05 2.06582351468E-05 2.14472250975E-05
2.22663379770E-05 2.31167231820E-05 2.39995738862E-05 2.49161287905E-05
2.58676737696E-05 2.68555437150E-05 2.78811243963E-05 2.89458543843E-05
3.00512270492E-05 3.11987926801E-05 3.23901606237E-05 3.36270015212E-05
3.49110496690E-05 3.62441053941E-05 3.76280376241E-05 3.90647864301E-05
4.05563657758E-05 4.21048662961E-05 4.37124582282E-05 4.53813944245E-05
4.71140134924E-05 4.89127430432E-05 5.07801030871E-05 5.27187095219E-05
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6.35791767223E-05 6.60060416334E-05 6.85254728730E-05 7.11409966954E-05
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8.57930961187E-05 8.90670994531E-05 9.24659304486E-05 9.59943410655E-05
9.96572637066E-05 1.03459818008E-04 1.07407317937E-04 1.11505279117E-04
1.15759426468E-04 1.20175702063E-04 1.24760273384E-04 1.29519541776E-04
1.34460151294E-04 1.39588997863E-04 1.44913238738E-04 1.50440302389E-04
1.56177898691E-04 1.62134029529E-04 1.68316999804E-04 1.74735428800E-04
1.81398262041E-04 1.88314783538E-04 1.95494628513E-04 2.02947796596E-04
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2.84174678532E-04 2.95001693907E-04 3.06240379382E-04 3.17906333681E-04
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3.83233472432E-04 3.97825096193E-04 4.12970916481E-04 4.28691892988E-04
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8.08566491205E-04 8.39280795498E-04 8.71157015410E-04 9.04238796563E-04
9.38571404097E-04 9.74201781484E-04 1.01117861136E-03 1.04955237851E-03
1.08937543504E-03 1.13070206774E-03 1.17358856785E-03 1.21809330319E-03
1.26427679277E-03 1.31220178392E-03 1.36193333210E-03 1.41353888338E-03
1.46708835973E-03 1.52265424717E-03 1.58031168690E-03 1.64013856945E-03
1.70221563200E-03 1.76662655888E-03 1.83345808547E-03 1.90280010545E-03
1.97474578153E-03 2.04939165992E-03 2.12683778835E-03 2.20718783802E-03
2.29054922940E-03 2.37703326201E-03 2.46675524844E-03 2.55983465243E-03
2.65639523139E-03 2.75656518333E-03 2.86047729829E-03 2.96826911444E-03
3.08008307896E-03 3.19606671373E-03 3.31637278601E-03 3.44115948422E-03
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5.55415252608E-03 5.76177807928E-03 5.97704380661E-03 6.20022305247E-03
6.43159843685E-03 6.67146213705E-03 6.92011617578E-03 7.17787271550E-03
7.44505435907E-03 7.72199445656E-03 8.00903741823E-03 8.30653903351E-03
8.61486679591E-03 8.93440023372E-03 9.26553124626E-03 9.60866444560E-03
9.96421750343E-03 1.03326215028E-02 1.07143212947E-02 1.11097758585E-02
1.15194586669E-02 1.19438580540E-02 1.23834775862E-02 1.28388364365E-02
1.33104697598E-02 1.37989290700E-02 1.43047826181E-02 1.48286157697E-02
1.53710313815E-02 1.59326501772E-02 1.65141111190E-02 1.71160717770E-02
1.77392086925E-02 1.83842177357E-02 1.90518144563E-02 1.97427344247E-02
2.04577335633E-02 2.11975884657E-02 2.19630967021E-02 2.27550771091E-02
2.35743700625E-02 2.44218377290E-02 2.52983642974E-02 2.62048561841E-02
2.71422422125E-02 2.81114737613E-02 2.91135248812E-02 3.01493923747E-02
3.12200958373E-02 3.23266776553E-02 3.34702029574E-02 3.46517595155E-02
3.58724575912E-02 3.71334297229E-02 3.84358304495E-02 3.97808359649E-02
4.11696437000E-02 4.26034718239E-02 4.40835586618E-02 4.56111620215E-02
4.71875584232E-02 4.88140422258E-02 5.04919246432E-02 5.22225326431E-02
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6.17138372395E-02 6.37893755490E-02 6.59272487171E-02 6.81288534943E-02
7.03955858989E-02 7.27288384953E-02 7.51299974584E-02 7.76004394156E-02
8.01415280563E-02 8.27546104972E-02 8.54410133945E-02 8.82020387918E-02
9.10389596940E-02 9.39530153559E-02 9.69454062768E-02 1.00017288890E-01
1.03169769937E-01 1.06403900524E-01 1.09720669834E-01 1.13120998515E-01
1.16605731708E-01 1.20175631725E-01 1.23831370368E-01 1.27573520887E-01
1.31402549561E-01 1.35318806922E-01 1.39322518602E-01 1.43413775815E-01
1.47592525477E-01 1.51858559969E-01 1.56211506548E-01 1.60650816429E-01
1.65175753535E-01 1.69785382953E-01 1.74478559100E-01 1.79253913638E-01
1.84109843160E-01 1.89044496685E-01 1.94055762999E-01 1.99141257898E-01
2.04298311363E-01 2.09523954745E-01 2.14814908016E-01 2.20167567151E-01
2.25577991726E-01 2.31041892820E-01 2.36554621300E-01 2.42111156611E-01
2.47706096167E-01 2.53333645463E-01 2.58987609048E-01 2.64661382481E-01
2.70347945431E-01 2.76039856063E-01 2.81729246893E-01 2.87407822272E-01
2.93066857684E-01 2.98697201064E-01 3.04289276314E-01 3.09833089245E-01
3.15318236139E-01 3.20733915165E-01 3.26068940856E-01 3.31311761885E-01
3.36450482347E-01 3.41472886781E-01 3.46366469136E-01 3.51118465907E-01
3.55715893614E-01 3.60145590823E-01 3.64394264872E-01 3.68448543427E-01
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3.97646108053E-01 3.97695133383E-01 3.97389526266E-01 3.96725454008E-01
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3.87999559028E-01 3.85190892314E-01 3.82041988384E-01 3.78562738006E-01
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3.56691712922E-01 3.51544401358E-01 3.46187826339E-01 3.40645574356E-01
3.34942272182E-01 3.29103312484E-01 3.23154536593E-01 3.17121873384E-01
3.11030933875E-01 3.04906561824E-01 2.98772341423E-01 2.92650064172E-01
2.86559158059E-01 2.80516083421E-01 2.74533701162E-01 2.68620620519E-01
2.62780535113E-01 2.57012662107E-01 2.51316600156E-01 2.45692512413E-01
2.40140541519E-01 2.34660810952E-01 2.29253426275E-01 2.23918476283E-01
2.18656034050E-01 2.13466157874E-01 2.08348892123E-01 2.03304574649E-01
1.98332921663E-01 1.93433940023E-01 1.88607625001E-01 1.83853960587E-01
1.79172919693E-01 1.74564464247E-01 1.70028545164E-01 1.65565102214E-01
1.61174063773E-01 1.56855346464E-01 1.52608854695E-01 1.48434480095E-01
1.44332100850E-01 1.40301580953E-01 1.36342769374E-01 1.32455499168E-01
1.28639586512E-01 1.24894829717E-01 1.21221008200E-01 1.17617881451E-01
1.14085188014E-01 1.10622644480E-01 1.07229944533E-01 1.03906758046E-01
1.00652730267E-01 9.74674810875E-02 9.43506044263E-02 9.13016677328E-02
8.83202116233E-02 8.54057496604E-02 8.25577682803E-02 7.97757268756E-02
7.70590580323E-02 7.44071679225E-02 7.18194368496E-02 6.92952199395E-02
6.68338479724E-02 6.44346283431E-02 6.20968461405E-02 5.98197653326E-02
5.76026300414E-02 5.54446658945E-02 5.33450814349E-02 5.13030695736E-02
4.93178090664E-02 4.73884659994E-02 4.55141952646E-02 4.36941420103E-02
4.19274430502E-02 4.02132282174E-02 3.85506216493E-02 3.69387429933E-02
3.53767085220E-02 3.38636321519E-02 3.23986263586E-02 3.09808029865E-02
2.96092739509E-02 2.82831518351E-02 2.70015503841E-02 2.57635849029E-02
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1.64405901761E-02 1.55908062026E-02 1.47750752740E-02 1.39925409167E-02
1.32423493386E-02 1.25236495930E-02 1.18355937940E-02 1.11773373855E-02
1.05480394656E-02 9.94686316425E-03 9.37297607557E-03 8.82555073846E-03
8.30376516445E-03 7.80680340661E-03 7.33385616466E-03 6.88412142024E-03
6.45680509605E-03 6.05112173239E-03 5.66629517446E-03 5.30155926388E-03
4.95615852798E-03 4.62934886063E-03 4.32039818885E-03 4.02858711957E-03
3.75320956150E-03 3.49357331756E-03 3.24900064358E-03 3.01882876992E-03
2.80241038262E-03 2.59911406166E-03 2.40832467420E-03 2.22944372115E-03
2.06188963601E-03 1.90509803519E-03 1.75852191959E-03 1.62163182759E-03
1.49391593980E-03 1.37488013651E-03 1.26404800889E-03 1.16096082526E-03
1.06517745411E-03 9.76274245615E-04 8.93844873742E-04 8.17500140916E-04
7.46867747652E-04 6.81592029440E-04 6.21333663304E-04 5.65769346526E-04
5.14591450030E-04 4.67507648929E-04 4.24240532733E-04 3.84527197695E-04
3.48118823728E-04 3.14780238253E-04 2.84289469305E-04 2.56437290121E-04
2.31026757352E-04 2.07872744959E-04 1.86801475739E-04 1.67650052324E-04
1.50265989392E-04 1.34506748707E-04 1.20239278484E-04 1.07339558476E-04
9.56921520425E-05 8.51897663429E-05 7.57328216863E-05 6.72290309475E-05
5.95929897738E-05 5.27457785665E-05 4.66148420206E-05 4.11357212179E-05
3.62465457475E-05 3.18902723730E-05 2.80146568247E-05 2.45719223957E-05
2.15184448645E-05 1.88144534681E-05 1.64237476156E-05 1.43134289995E-05
1.24536487314E-05 1.08173690986E-05 9.38013951561E-06 8.11988621890E-06
7.01671523866E-06 6.05272816151E-06 5.21185018783E-06 4.47966997675E-06
3.84329076495E-06 3.29119224173E-06 2.81310266104E-06 2.39988067263E-06
2.04340635818E-06 1.73648096364E-06 1.47273482751E-06 1.24654301409E-06
1.05294817283E-06 8.87590157004E-07 7.46641950450E-07 6.26751465801E-07
5.24988794588E-07 4.38798506738E-07 3.65956615007E-07 3.04531838265E-07
2.52850816313E-07 2.09466947786E-07 1.73132541694E-07 1.42773991976E-07
1.17469703212E-07 9.64305140520E-08 7.89823830977E-08 6.45511197355E-08
5.26489598441E-08 4.28628033393E-08 3.48439472545E-08 2.82991645710E-08
2.29829954488E-08 1.86163085134E-08 1.50390259038E-08 1.21163037408E-08
9.73486244099E-09 7.79979951612E-09 6.23182941773E-09 4.96490018850E-09
3.94414155453E-09 3.12410363871E-09 2.46724969491E-09 1.94267016179E-09
1.52498892315E-09 1.19343594781E-09 9.31063479566E-10 7.24085669494E-10
5.61324004516E-10 4.33743102078E-10 3.34063428132E-10 2.56439269778E-10
1.96191871398E-10 1.49589039821E-10 1.13663755498E-10 8.60654078594E-11
6.49382183252E-11 4.88222374996E-11 3.65730165944E-11 2.72966691840E-11
2.02975689594E-11 1.50363824809E-11 1.10965223232E-11 8.15743394272E-12
5.97340670686E-12 4.35683268439E-12 3.16503210211E-12 2.28992726570E-12
1.64998199117E-12 1.18393539209E-12 8.45950866578E-13 6.01876490918E-13
4.26374479980E-13 3.00727255586E-13 2.11167963491E-13 1.47615686370E-13
1.02721536647E-13 7.11524724106E-14 4.90560565375E-14 3.36622983396E-14
2.29888586923E-14 1.56238215314E-14 1.05663917816E-14 7.11064123009E-15
4.76108724599E-15 3.17169331163E-15 2.10201551723E-15 1.38583649958E-15
9.08846892271E-16 5.92847590384E-16 3.84626831622E-16 2.48170695603E-16
1.59237615036E-16 1.01600195254E-16 6.44564253288E-17 4.06564432575E-17
2.54948432375E-17 1.58928949982E-17 9.84801934354E-18 6.06536696261E-18
3.71273768287E-18 2.25853443278E-18 1.36527544145E-18 8.20050072161E-19
4.89386494652E-19 2.90148047031E-19 1.70886394895E-19 9.99721749384E-20
5.80895224479E-20 3.35217142596E-20 1.92099683411E-20 1.09310250276E-20
6.17575777613E-21 3.46398158903E-21 1.92875556129E-21 1.06599445119E-21
5.84747227311E-22 3.18328630163E-22 1.71963328562E-22 9.21735653385E-23
4.90167587825E-23 2.58587290703E-23 1.35316364961E-23 7.02311305764E-24
3.61493305730E-24 1.84508606896E-24 9.33754501903E-25 4.68491650446E-25
2.33011225019E-25 1.14870854927E-25 5.61244975982E-26
3D 2 5.00 Wavefunction
1.25715806928E-14 1.30519658974E-14 1.35507075800E-14 1.40685071783E-14
1.46060929335E-14 1.51642209140E-14 1.57436760793E-14 1.63452733837E-14
1.69698589226E-14 1.76183111223E-14 1.82915419757E-14 1.89904983245E-14
1.97161631913E-14 2.04695571619E-14 2.12517398207E-14 2.20638112411E-14
2.29069135322E-14 2.37822324457E-14 2.46909990430E-14 2.56344914268E-14
2.66140365390E-14 2.76310120261E-14 2.86868481777E-14 2.97830299372E-14
3.09210989909E-14 3.21026559361E-14 3.33293625318E-14 3.46029440364E-14
3.59251916338E-14 3.72979649526E-14 3.87231946814E-14 4.02028852845E-14
4.17391178207E-14 4.33340528701E-14 4.49899335729E-14 4.67090887844E-14
4.84939363498E-14 5.03469865052E-14 5.22708454078E-14 5.42682188011E-14
5.63419158208E-14 5.84948529449E-14 6.07300580961E-14 6.30506749000E-14
6.54599671065E-14 6.79613231798E-14 7.05582610640E-14 7.32544331310E-14
7.60536313172E-14 7.89597924563E-14 8.19770038163E-14 8.51095088480E-14
8.83617131527E-14 9.17381906788E-14 9.52436901542E-14 9.88831417653E-14
1.02661664091E-13 1.06584571300E-13 1.10657380628E-13 1.14885820134E-13
1.19275836758E-13 1.23833604684E-13 1.28565534025E-13 1.33478279835E-13
1.38578751474E-13 1.43874122320E-13 1.49371839862E-13 1.55079636169E-13
1.61005538772E-13 1.67157881948E-13 1.73545318443E-13 1.80176831642E-13
1.87061748203E-13 1.94209751176E-13 2.01630893617E-13 2.09335612730E-13
2.17334744547E-13 2.25639539165E-13 2.34261676570E-13 2.43213283064E-13
2.52506948318E-13 2.62155743080E-13 2.72173237559E-13 2.82573520506E-13
2.93371219034E-13 3.04581519185E-13 3.16220187291E-13 3.28303592148E-13
3.40848728034E-13 3.53873238614E-13 3.67395441752E-13 3.81434355275E-13
3.96009723719E-13 4.11142046096E-13 4.26852604730E-13 4.43163495181E-13
4.60097657328E-13 4.77678907626E-13 4.95931972606E-13 5.14882523648E-13
5.34557213087E-13 5.54983711698E-13 5.76190747609E-13 5.98208146709E-13
6.21066874595E-13 6.44799080118E-13 6.69438140603E-13 6.95018708790E-13
7.21576761566E-13 7.49149650571E-13 7.77776154721E-13 8.07496534756E-13
8.38352589858E-13 8.70387716437E-13 9.03646969170E-13 9.38177124359E-13
9.74026745726E-13 1.01124625271E-12 1.04988799137E-12 1.09000630802E-12
1.13165762565E-12 1.17490052330E-12 1.21979581841E-12 1.26640665238E-12
1.31479857938E-12 1.36503965854E-12 1.41720054965E-12 1.47135461254E-12
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1.44394209609E-26 6.57735838202E-27 2.96615703936E-27 1.32410616647E-27
5.85035131239E-28 2.55808689829E-28 1.10679166875E-28 4.73779238503E-29
2.00626047031E-29 8.40312085055E-30 3.48077553337E-30 1.42571559562E-30
5.77364204143E-31 2.31134463370E-31 9.14564832316E-32 3.57631266974E-32
1.38185701523E-32 5.27511601384E-33 1.98918887344E-33 7.40846289840E-34
2.72471086951E-34 9.89428126838E-35 3.54690877277E-35 1.25501025167E-35
4.38232599398E-36 1.50990633703E-36 5.13227729322E-37 1.72072288654E-37
5.68954428089E-38 1.85495687621E-38 5.96215211487E-39 1.88889287349E-39
5.89749809075E-40 1.81428147855E-40 5.49840936446E-41 1.64128186710E-41
4.82458644356E-42 1.39631663869E-42 3.97804470459E-43 1.11540166165E-43
3.07738385438E-44 8.35280974397E-45 2.22994787659E-45 5.85433518869E-46
1.51108750691E-46 3.83387598689E-47 9.55936428673E-48
3D 3 2 1.50 4.00
3D 3 2 2.50 5.00
4S 1 0 0.50 1.00
0 0.50
0 0.50
1 0.50
1 0.50
1 1.50
1 1.50
2 1.50
2 1.50
2 2.50
2 2.50
-7.00000000 100.00000000 28.00000000 0.01250000
espresso-5.1/pseudo/Rh.pbe-rrkjus_lb.UPF 0000644 0001750 0001750 00001452275 12341373031 016303 0 ustar mba mba
Generated using Andrea Dal Corso code (rrkj3)
Author: Laura Biancchettin Generation date: before Mar 13 2001
Info: Rh
1 The Pseudo was generated with a Scalar-Relativistic Calculation
2.40000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
5P 2 1 0.00 2.50000000000 2.50000000000 0.00000000000
4D 3 2 8.00 1.80000000000 2.20000000000 0.00000000000
4D 3 2 0.00 1.80000000000 2.20000000000 0.00000000000
5S 1 0 1.00 2.40000000000 2.40000000000 0.00000000000
0 Version Number
Rh Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
9.00000000000 Z valence
-43.22148820500 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
2 Max angular momentum component
1491 Number of points in mesh
2 3 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4D 2 8.00
5S 0 1.00
2.02640436790E-05 2.04677007038E-05 2.06734045157E-05 2.08811756852E-05
2.10910349898E-05 2.13030034154E-05 2.15171021591E-05 2.17333526310E-05
2.19517764562E-05 2.21723954774E-05 2.23952317566E-05 2.26203075777E-05
2.28476454483E-05 2.30772681026E-05 2.33091985028E-05 2.35434598424E-05
2.37800755475E-05 2.40190692801E-05 2.42604649395E-05 2.45042866657E-05
2.47505588410E-05 2.49993060928E-05 2.52505532960E-05 2.55043255756E-05
2.57606483090E-05 2.60195471287E-05 2.62810479248E-05 2.65451768476E-05
2.68119603102E-05 2.70814249912E-05 2.73535978372E-05 2.76285060658E-05
2.79061771681E-05 2.81866389113E-05 2.84699193419E-05 2.87560467881E-05
2.90450498630E-05 2.93369574671E-05 2.96317987914E-05 2.99296033203E-05
3.02304008344E-05 3.05342214138E-05 3.08410954408E-05 3.11510536030E-05
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1.09312048533E-06 1.12640716162E-06 1.16070772002E-06 1.19605300073E-06
1.23247805945E-06 1.27001017648E-06 1.30868407691E-06 1.34853550426E-06
1.38959989663E-06 1.43191634945E-06 1.47552185918E-06 1.52045540255E-06
1.56675826572E-06 1.61446913070E-06 1.66363544878E-06 1.71429675715E-06
1.76650075718E-06 1.82029197008E-06 1.87572800964E-06 1.93284431140E-06
1.99170676416E-06 2.05235674855E-06 2.11486039281E-06 2.17926269890E-06
2.24562561677E-06 2.31401546671E-06 2.38447950437E-06 2.45709670991E-06
2.53192031242E-06 2.60902562230E-06 2.68847764146E-06 2.77034899972E-06
2.85471249607E-06 2.94165073225E-06 3.03123064750E-06 3.12353790568E-06
3.21866110494E-06 3.31668298410E-06 3.41768624033E-06 3.52175947185E-06
3.62901077694E-06 3.73952574656E-06 3.85340452363E-06 3.97075598468E-06
4.09167666726E-06 4.21627915133E-06 4.34468010603E-06 4.47699116487E-06
4.61332698957E-06 4.75381967291E-06 4.89859224095E-06 5.04776366134E-06
5.20148963690E-06 5.35988767551E-06 5.52311545322E-06 5.69131151124E-06
5.86463307309E-06 6.04323127643E-06 6.22726937976E-06 6.41691086050E-06
6.61232954013E-06 6.81369136891E-06 7.02119331578E-06 7.23501050783E-06
7.45534331505E-06 7.68238358030E-06 7.91633787340E-06 8.15741601698E-06
8.40583691371E-06 8.66182615206E-06 8.92560442365E-06 9.19741914507E-06
9.47751696930E-06 9.76613373134E-06 1.00635585047E-05 1.03700131088E-05
1.06858318173E-05 1.10112390203E-05 1.13465809827E-05 1.16921137918E-05
1.20481775442E-05 1.24150949108E-05 1.27931704895E-05 1.31827675806E-05
1.35842322922E-05 1.39979115231E-05 1.44242017720E-05 1.48634677304E-05
1.53161081620E-05 1.57825392684E-05 1.62631674433E-05 1.67584378220E-05
1.72687885483E-05 1.77946854675E-05 1.83365887944E-05 1.88950075493E-05
1.94704125547E-05 2.00633596124E-05 2.06743570519E-05 2.13039537892E-05
2.19527358907E-05 2.26212674990E-05 2.33101579514E-05 2.40200361550E-05
2.47515174903E-05 2.55052913138E-05 2.62820011117E-05 2.70823767837E-05
2.79071316603E-05 2.87569871230E-05 2.96327300354E-05 3.05351429291E-05
3.14650373161E-05 3.24232379026E-05 3.34106349694E-05 3.44280904209E-05
3.54765309063E-05 3.65568985671E-05 3.76701736895E-05 3.88173484095E-05
3.99994529724E-05 4.12175524072E-05 4.24727586583E-05 4.37661757850E-05
4.50989881894E-05 4.64723870911E-05 4.78876011783E-05 4.93459259516E-05
5.08486456499E-05 5.23971250090E-05 5.39927676709E-05 5.56370016564E-05
5.73313003921E-05 5.90771887872E-05 6.08762528301E-05 6.27300859550E-05
6.46403947520E-05 6.66088546850E-05 6.86372681236E-05 7.07274455171E-05
7.28812740277E-05 7.51006835920E-05 7.73876961820E-05 7.97443222840E-05
8.21727340760E-05 8.46750796505E-05 8.72536324293E-05 8.99107013416E-05
9.26486855530E-05 9.54700295345E-05 9.83773033628E-05 1.01373073861E-04
1.04460099953E-04 1.07641120110E-04 1.10918998507E-04 1.14296684069E-04
1.17777244644E-04 1.21363773543E-04 1.25059498819E-04 1.28867774817E-04
1.32792008980E-04 1.36835734200E-04 1.41002595063E-04 1.45296329122E-04
1.49720811067E-04 1.54280002561E-04 1.58978043922E-04 1.63819112404E-04
1.68807600401E-04 1.73947967163E-04 1.79244869888E-04 1.84703040247E-04
1.90327409404E-04 1.96123037160E-04 2.02095131752E-04 2.08249083296E-04
2.14590381484E-04 2.21124781004E-04 2.27858127877E-04 2.34796489863E-04
2.41946099960E-04 2.49313421066E-04 2.56905054921E-04 2.64727814998E-04
2.72788769109E-04 2.81095134309E-04 2.89654424269E-04 2.98474321235E-04
3.07562737150E-04 3.16927855341E-04 3.26578133725E-04 3.36522174640E-04
3.46768995301E-04 3.57327807258E-04 3.68208057381E-04 3.79419574754E-04
3.90972437659E-04 4.02876985022E-04 4.15143991470E-04 4.27784495458E-04
4.40809747374E-04 4.54231762698E-04 4.68060490653E-04 4.82328833846E-04
4.96850062052E-04 5.11747642167E-04 5.31957230558E-04 5.33698205154E-04
5.72826350347E-04 5.67209994662E-04 5.93575239260E-04 6.28140169327E-04
6.09229127997E-04 6.74448239408E-04 6.54506454225E-04 7.07773618902E-04
6.89404212202E-04 7.55562004666E-04 7.43333071067E-04 7.81043185617E-04
8.08386360035E-04 8.24050624689E-04 8.51344701652E-04 8.81648118274E-04
9.05861568513E-04 9.27524592464E-04 9.65973223880E-04 9.91253335165E-04
1.02018059396E-03 1.04979798490E-03 1.08481978399E-03 1.12197641836E-03
1.13925202113E-03 1.19766912100E-03 1.21822327574E-03 1.25553332936E-03
1.30057900745E-03 1.33730127619E-03 1.38290402031E-03 1.41230664978E-03
1.46244232138E-03 1.51546224885E-03 1.54595083230E-03 1.60181992364E-03
1.65002110532E-03 1.69944011213E-03 1.75562412071E-03 1.79807125972E-03
1.86476468403E-03 1.91243917247E-03 1.97984070994E-03 2.02772873333E-03
2.10216419256E-03 2.15759650582E-03 2.22840907218E-03 2.28763883911E-03
2.36590585707E-03 2.44260402220E-03 2.51177493841E-03 2.56991284356E-03
2.67679750112E-03 2.74178460959E-03 2.83098623913E-03 2.92278124418E-03
2.98537044827E-03 3.11277559551E-03 3.19303036359E-03 3.27214847181E-03
3.40222217216E-03 3.47828195682E-03 3.59681693772E-03 3.71363537403E-03
3.81112407379E-03 3.93284965034E-03 4.06679806150E-03 4.16474994422E-03
4.31171174491E-03 4.44248749207E-03 4.56612855420E-03 4.69448153997E-03
4.86899291098E-03 5.00495127407E-03 5.13614569069E-03 5.32829603538E-03
5.45791808997E-03 5.64672006594E-03 5.80438718099E-03 5.98766749591E-03
6.16579736094E-03 6.35611316089E-03 6.55309958042E-03 6.73810809737E-03
6.96742834292E-03 7.15783792267E-03 7.37697573753E-03 7.62103437027E-03
7.83020851707E-03 8.07903186294E-03 8.31897066710E-03 8.57860585309E-03
8.83773179914E-03 9.10463172875E-03 9.37875739588E-03 9.67498306950E-03
9.95633765958E-03 1.02655179273E-02 1.05770367269E-02 1.08958682440E-02
1.12295614843E-02 1.15725201262E-02 1.19247369074E-02 1.22766471914E-02
1.26639759983E-02 1.30410329226E-02 1.34394879650E-02 1.38458915721E-02
1.42724746586E-02 1.47015580028E-02 1.51476885301E-02 1.56082421272E-02
1.60835660083E-02 1.65743056940E-02 1.70757413958E-02 1.75936507590E-02
1.81287367436E-02 1.86809614206E-02 1.92476774197E-02 1.98293175724E-02
2.04358518417E-02 2.10553408587E-02 2.16940181818E-02 2.23528031051E-02
2.30337539072E-02 2.37305366770E-02 2.44523225726E-02 2.51938611273E-02
2.59591363829E-02 2.67469794433E-02 2.75614395830E-02 2.83940143908E-02
2.92584315065E-02 3.01457587541E-02 3.10618837196E-02 3.19996004395E-02
3.29776123215E-02 3.39734225070E-02 3.50060986488E-02 3.60669537098E-02
3.71618250307E-02 3.82883283226E-02 3.94510812471E-02 4.06462850425E-02
4.18777041432E-02 4.31494407357E-02 4.44565106762E-02 4.58061297882E-02
4.71923350557E-02 4.86244463876E-02 5.00966530343E-02 5.16157191483E-02
5.31803936134E-02 5.47900475705E-02 5.64514278930E-02 5.81605139552E-02
5.99226050906E-02 6.17372802902E-02 6.36070092540E-02 6.55321329796E-02
6.75178958473E-02 6.95594794723E-02 7.16664416612E-02 7.38342107024E-02
7.60699751012E-02 7.83704447752E-02 8.07410836538E-02 8.31843447625E-02
8.56993261260E-02 8.82914624760E-02 9.09602691956E-02 9.37105001318E-02
9.65429341621E-02 9.94607296327E-02 1.02466103221E-01 1.05561528691E-01
1.08750589416E-01 1.12034635877E-01 1.15417895845E-01 1.18902862810E-01
1.22492048766E-01 1.26188414124E-01 1.29997013630E-01 1.33918308108E-01
1.37958285090E-01 1.42118227494E-01 1.46404286245E-01 1.50816794382E-01
1.55363250750E-01 1.60044136413E-01 1.64866107344E-01 1.69831843747E-01
1.74945815947E-01 1.80213034338E-01 1.85637098129E-01 1.91223525260E-01
1.96976191053E-01 2.02900767796E-01 2.09001959990E-01 2.15284802130E-01
2.21754809785E-01 2.28417700391E-01 2.35278650735E-01 2.42343745619E-01
2.49618877862E-01 2.57110311008E-01 2.64824084360E-01 2.72767045165E-01
2.80945371040E-01 2.89366697272E-01 2.98036951910E-01 3.06964801621E-01
3.16156335643E-01 3.25620115196E-01 3.35363586035E-01 3.45395108287E-01
3.55722577222E-01 3.66355308608E-01 3.77301382759E-01 3.88569939715E-01
4.00170523461E-01 4.12112616748E-01 4.24405854766E-01 4.37060415118E-01
4.50086494064E-01 4.63495111647E-01 4.77296542661E-01 4.91502591694E-01
5.06124371747E-01 5.21174086006E-01 5.36663273039E-01 5.52605152949E-01
5.69011688891E-01 5.85896791084E-01 6.03273373430E-01 6.21155623592E-01
6.39557582823E-01 6.58493724069E-01 6.77979214215E-01 6.98029449423E-01
7.18659658676E-01 7.39886804108E-01 7.61726597047E-01 7.84196729345E-01
8.07314191146E-01 8.31097042090E-01 8.55563380693E-01 8.80732321516E-01
9.06622835875E-01 9.33254803311E-01 9.60648241919E-01 9.88824131686E-01
1.01780338632E+00 1.04760805068E+00 1.07826015319E+00 1.10978252816E+00
1.14219865321E+00 1.17553233637E+00 1.20980784474E+00 1.24505058206E+00
1.28128583977E+00 1.31853997284E+00 1.35683976543E+00 1.39621252838E+00
1.43668643677E+00 1.47828995190E+00 1.52105258863E+00 1.56500399376E+00
1.61017491909E+00 1.65659655121E+00 1.70430069742E+00 1.75331993072E+00
1.80368750010E+00 1.85543727897E+00 1.90860383598E+00 1.96322241557E+00
2.01932899455E+00 2.07696018771E+00 2.13615337981E+00 2.19694653127E+00
2.25937840035E+00 2.32348845334E+00 2.38931668577E+00 2.45690405265E+00
2.52629192554E+00 2.59752250156E+00 2.67063866443E+00 2.74568388734E+00
2.82270237260E+00 2.90173890192E+00 2.98283895793E+00 3.06604855009E+00
3.15141446478E+00 3.23898382842E+00 3.32880454454E+00 3.42092496197E+00
3.51539393899E+00 3.61226085665E+00 3.71157553060E+00 3.81338824714E+00
3.91774958038E+00 4.02471057062E+00 4.13432249492E+00 4.24663691072E+00
4.36170556035E+00 4.47958041713E+00 4.60031346771E+00 4.72395676237E+00
4.85056237712E+00 4.98018218004E+00 5.11286801420E+00 5.24867128879E+00
5.38764322884E+00 5.52983453227E+00 5.67529538566E+00 5.82407536375E+00
5.97622326093E+00 6.13178705215E+00 6.29081365704E+00 6.45334896967E+00
6.61943756395E+00 6.78912261557E+00 6.96244580821E+00 7.13944702019E+00
7.32016432425E+00 7.50463367170E+00 7.69288879435E+00 7.88496094606E+00
8.08087874710E+00 8.28066790553E+00 8.48435106235E+00 8.69194746070E+00
8.90347280361E+00 9.11893889650E+00 9.33835342383E+00 9.56171965935E+00
9.78903615658E+00 1.00202964476E+01 1.02554887279E+01 1.04945954995E+01
1.07375932541E+01 1.09844520833E+01 1.12351353223E+01 1.14895991657E+01
1.17477922480E+01 1.20096552473E+01 1.22751204682E+01 1.25441113533E+01
1.28165420995E+01 1.30923171324E+01 1.33713306643E+01 1.36534661881E+01
1.39385959707E+01 1.42265805606E+01 1.45172682409E+01 1.48104945004E+01
1.51060815058E+01 1.54038375277E+01 1.57035564004E+01 1.60050169457E+01
1.63079824131E+01 1.66121999041E+01 1.69173997966E+01 1.72232951814E+01
1.75295812838E+01 1.78359349096E+01 1.81420138742E+01 1.84474564743E+01
1.87518809373E+01 1.90548849169E+01 1.93560449916E+01 1.96549161919E+01
1.99510315560E+01 2.02439017126E+01 2.05330145122E+01 2.08178346857E+01
2.10978035580E+01 2.13723388146E+01 2.16408343258E+01 2.19026600317E+01
2.21571619072E+01 2.24036619993E+01 2.26414585548E+01 2.28698262381E+01
2.30880164552E+01 2.32952577883E+01 2.34907565479E+01 2.36736974565E+01
2.38432444688E+01 2.39985417424E+01 2.41387147627E+01 2.42628716469E+01
2.43701046101E+01 2.44594916414E+01 2.45300983612E+01 2.45809801010E+01
2.46111842111E+01 2.46197525710E+01 2.46057243822E+01 2.45681391856E+01
2.45060401378E+01 2.44184775822E+01 2.43045128696E+01 2.41632224785E+01
2.39937024286E+01 2.37950729729E+01 2.35664836095E+01 2.33071183745E+01
2.30162014439E+01 2.26930030341E+01 2.23368455860E+01 2.19471102381E+01
2.15232435766E+01 2.10647646400E+01 2.05712721647E+01 2.00424520663E+01
1.94780850994E+01 1.88780547010E+01 1.82423549556E+01 1.75710986700E+01
1.68645254798E+01 1.61230099786E+01 1.53470697802E+01 1.45373734672E+01
1.36947483713E+01 1.28201880825E+01 1.19148596436E+01 1.09801103086E+01
1.00174738120E+01 9.02867601419E+00 8.01563984892E+00 6.98048945296E+00
5.92555335840E+00 4.85336664544E+00 3.76667192117E+00 2.66841900224E+00
1.56176317938E+00 4.50061932119E-01 -6.63130042567E-01 -1.77406759228E+00
-2.87882382844E+00 -3.97330086683E+00 -5.05324277289E+00 -6.11425075613E+00
-7.15180077354E+00 -8.16126357961E+00 -9.13792735207E+00 -1.00770229171E+01
-1.09737516471E+01 -1.18233160625E+01 -1.26209531369E+01 -1.33619703112E+01
-1.40417841871E+01 -1.46559618322E+01 -1.52002646418E+01 -1.56706946222E+01
-1.60635430017E+01 -1.63754409687E+01 -1.66034123757E+01 -1.67449281764E+01
-1.67979623455E+01 -1.67610489995E+01 -1.66333403918E+01 -1.64146654400E+01
-1.61055883804E+01 -1.57074671258E+01 -1.52225108492E+01 -1.46538362633E+01
-1.40055220398E+01 -1.32826607088E+01 -1.24914073828E+01 -1.16390245096E+01
-1.07339218473E+01 -9.78569073213E+00 -8.80513165326E+00 -7.80427403855E+00
-6.79638709010E+00 -5.79598040516E+00 -4.81879305147E+00 -3.88176970429E+00
-3.00302240873E+00 -2.20177655829E+00 -1.49829953841E+00 -9.13812325675E-01
-4.70367780233E-01 -1.90842949749E-01 -9.76009086920E-02 -2.23904971594E-01
-5.00758530057E-01 -3.95604340388E-01 -2.47685850276E-01 -1.45457888864E-01
-7.50811350954E-02 -3.19405534294E-02 -9.68217857294E-03 -1.51015985669E-03
-3.51585307078E-04 -3.46671029575E-04 -3.41732389256E-04 -3.36777684208E-04
-3.31813075053E-04 -3.26845152112E-04
4 Number of nonzero Dij
1 1 1.80377526959E-02
2 2 -3.30319748411E+00
2 3 3.17137654411E+00
3 3 -3.05393097845E+00
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 1 i j (l(j))
-3.24607942830E-19 Q_int
-7.64028712664E-39 7.64217509367E-38 -8.98113350966E-38 4.08947484075E-38
-8.40182478317E-38 -4.55636167320E-38 1.53605286782E-38 -1.07509744722E-37
6.42967270073E-38 -1.37052087599E-37 1.60160052563E-37 -1.10071358069E-37
7.53446441549E-38 -7.58546256619E-37 1.05922920905E-37 1.25024347089E-37
-7.96247061695E-38 -1.33869485085E-37 -6.62420811374E-37 8.61500172765E-37
5.91100562390E-37 -1.69149884779E-37 5.96249487514E-37 5.80730003208E-38
-1.15045180834E-37 2.29397601877E-37 -1.01622637119E-37 3.06980009154E-38
2.80234043666E-37 -2.98149781646E-37 3.16425117726E-38 -3.32431867395E-37
3.99670023969E-38 -3.03813152016E-37 -3.15660802988E-37 2.90603711968E-37
-3.51052727252E-37 4.15019509266E-38 1.58840823709E-37 3.11749727311E-37
9.30388113965E-38 -2.39851444473E-36 -2.81512061793E-36 3.36450049375E-38
4.46998439649E-38 2.48224531724E-36 1.92632113353E-36 -5.66561811687E-37
1.80315555750E-37 -5.86131980734E-37 -6.35305128287E-37 4.50176363061E-37
-5.82153888821E-37 5.84433597914E-37 -6.41631546311E-37 -3.98804638513E-38
7.35628389779E-37 -6.88130803938E-37 1.36185108670E-36 6.03276295416E-37
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2.25989085812E-07 1.90756228188E-07 1.60744112027E-07 1.35222605496E-07
1.13557049302E-07 9.51967365806E-08 7.96646501058E-08 6.65483367660E-08
5.54918085894E-08 4.61883690161E-08 3.83742698991E-08 3.18231147733E-08
2.63409297589E-08 2.17618309812E-08 1.79442237586E-08 1.47674748344E-08
1.21290840011E-08 9.94277456517E-09 8.13473418225E-09 6.64251840726E-09
5.41347930492E-09 4.40332050773E-09 3.57485171921E-09 2.89691757566E-09
2.34347867389E-09 1.89282519103E-09 1.52690589580E-09 1.23075750441E-09
9.92021292721E-10 7.97845429623E-10 6.40259630264E-10 5.12652755099E-10
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1.63026265856E-10 1.28787344417E-10 1.01495236073E-10 7.97929334917E-11
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2.30874431273E-11 1.78790611447E-11 1.38096590726E-11 1.06384693773E-11
8.17375723502E-12 6.26324002457E-12 4.78629354432E-12 3.64762902807E-12
2.77217752252E-12 2.10096258597E-12 1.58777971098E-12 1.19653235548E-12
8.99100856333E-13 6.73642552616E-13 5.03239818086E-13 3.74827960978E-13
2.78347581881E-13 2.06076406342E-13 1.52104185960E-13 1.11921295519E-13
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2.30235296212E-14 1.66190559769E-14 1.19564373707E-14 8.57321498491E-15
6.12657071987E-15 4.36323087200E-15 3.09671318870E-15 2.19018456525E-15
1.54359060034E-15 1.08402626636E-15 7.58556943803E-16 5.28885367049E-16
3.67404113990E-16 2.54284296187E-16 1.75336336351E-16 1.20443901591E-16
8.24217207688E-17 5.61857033870E-17 3.81522707232E-17 2.58052669756E-17
1.73849129344E-17 1.16652892204E-17 7.79578375919E-18 5.18856926824E-18
3.43907080410E-18 2.26998088914E-18 1.49201301290E-18 9.76503726989E-19
6.36366715959E-19 4.12909097080E-19 2.66744753765E-19 1.71558630113E-19
1.09846219580E-19 7.00154593548E-20 4.44241652252E-20 2.80569940537E-20
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2.62654699877E-21 1.61196421651E-21 9.84411324817E-22 5.98173479796E-22
3.61647281186E-22 2.17534768314E-22 1.30177308191E-22
5S 0 1.00 Wavefunction
1.70870641564E-06 1.72587920062E-06 1.74322457496E-06 1.76074427321E-06
1.77844004736E-06 1.79631366700E-06 1.81436691950E-06 1.83260161020E-06
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2.35310704660E-06 2.37675616561E-06 2.40064296221E-06 2.42476982512E-06
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2.65312078681E-06 2.67978509405E-06 2.70671738203E-06 2.73392034400E-06
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1.64656340088E-18 1.06911073727E-18 6.91097454645E-19 4.44742754572E-19
2.84912745849E-19 1.81688947560E-19 1.15329073149E-19
espresso-5.1/pseudo/Rhs.pbe-rrkjus_lb.UPF 0000644 0001750 0001750 00001452274 12341373031 016465 0 ustar mba mba
Generated using Andrea Dal Corso code (rrkj3)
Author: Laura Bianchettin Generation date: before Mar 13 2001
Info: Rh
1 The Pseudo was generated with a Scalar-Relativistic Calculation
2.40000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
5P 2 1 0.00 2.50000000000 2.50000000000 0.00000000000
4D 3 2 9.00 1.80000000000 2.20000000000 0.00000000000
4D 3 2 0.00 1.80000000000 2.20000000000 0.00000000000
5S 1 0 1.00 2.40000000000 2.40000000000 0.00000000000
0 Version Number
Rh Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
10.00000000000 Z valence
-56.77536160300 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
2 Max angular momentum component
1491 Number of points in mesh
2 3 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4D 2 9.00
5S 0 1.00
2.02640436790E-05 2.04677007038E-05 2.06734045157E-05 2.08811756852E-05
2.10910349898E-05 2.13030034154E-05 2.15171021591E-05 2.17333526310E-05
2.19517764562E-05 2.21723954774E-05 2.23952317566E-05 2.26203075777E-05
2.28476454483E-05 2.30772681026E-05 2.33091985028E-05 2.35434598424E-05
2.37800755475E-05 2.40190692801E-05 2.42604649395E-05 2.45042866657E-05
2.47505588410E-05 2.49993060928E-05 2.52505532960E-05 2.55043255756E-05
2.57606483090E-05 2.60195471287E-05 2.62810479248E-05 2.65451768476E-05
2.68119603102E-05 2.70814249912E-05 2.73535978372E-05 2.76285060658E-05
2.79061771681E-05 2.81866389113E-05 2.84699193419E-05 2.87560467881E-05
2.90450498630E-05 2.93369574671E-05 2.96317987914E-05 2.99296033203E-05
3.02304008344E-05 3.05342214138E-05 3.08410954408E-05 3.11510536030E-05
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1.16439613215E-07 1.19985225035E-07 1.23638201364E-07 1.27402351518E-07
1.31281476730E-07 1.35278736989E-07 1.39397774615E-07 1.43642458833E-07
1.48015687785E-07 1.52522466623E-07 1.57166467030E-07 1.61951211172E-07
1.66883688999E-07 1.71964235587E-07 1.77200624683E-07 1.82595595434E-07
1.88155453394E-07 1.93884615577E-07 1.99788133260E-07 2.05872146375E-07
2.12140138186E-07 2.18599893311E-07 2.25256368666E-07 2.32114969421E-07
2.39182709284E-07 2.46465937975E-07 2.53970979888E-07 2.61704035419E-07
2.69673314645E-07 2.77884526065E-07 2.86345641217E-07 2.95065247345E-07
3.04050530898E-07 3.13309175889E-07 3.22848721148E-07 3.32680671340E-07
3.42810691680E-07 3.53249496891E-07 3.64006477106E-07 3.75090301892E-07
3.86512529324E-07 3.98281118011E-07 4.10410381737E-07 4.22907969202E-07
4.35785129703E-07 4.49055782724E-07 4.62729933385E-07 4.76820858723E-07
4.91340701789E-07 5.06302851404E-07 5.21719744528E-07 5.37607913979E-07
5.53978642700E-07 5.70848076891E-07 5.88231981739E-07 6.06143213588E-07
6.24601818967E-07 6.43623670133E-07 6.63220932104E-07 6.83419380666E-07
7.04229861616E-07 7.25675046320E-07 7.47773918090E-07 7.70544737500E-07
7.94009926885E-07 8.18189286772E-07 8.43104485780E-07 8.68779866687E-07
8.95236105848E-07 9.22498376740E-07 9.50590427001E-07 9.79538003862E-07
1.00936742376E-06 1.04010615494E-06 1.07177951350E-06 1.10441767058E-06
1.13805007110E-06 1.17270541531E-06 1.20841912117E-06 1.24521852076E-06
1.28313816598E-06 1.32221398749E-06 1.36247956486E-06 1.40397053020E-06
1.44672556278E-06 1.49078216058E-06 1.53618053484E-06 1.58296233802E-06
1.63116824249E-06 1.68084083672E-06 1.73202785454E-06 1.78477527808E-06
1.83912601581E-06 1.89513469812E-06 1.95284599796E-06 2.01231679123E-06
2.07359820783E-06 2.13674400070E-06 2.20181610910E-06 2.26886776287E-06
2.33796354464E-06 2.40916147182E-06 2.48252750471E-06 2.55812890197E-06
2.63603214958E-06 2.71630699050E-06 2.79902920299E-06 2.88426818988E-06
2.97210387149E-06 3.06261410682E-06 3.15588100162E-06 3.25198915238E-06
3.35102113990E-06 3.45307222311E-06 3.55822912619E-06 3.66658965447E-06
3.77824857027E-06 3.89331016734E-06 4.01187462245E-06 4.13404930482E-06
4.25994725437E-06 4.38967571862E-06 4.52335759966E-06 4.66110938881E-06
4.80305583251E-06 4.94932511207E-06 5.10004873935E-06 5.25536531917E-06
5.41540679225E-06 5.58032569745E-06 5.75026731107E-06 5.92537976892E-06
6.10582928800E-06 6.29177440345E-06 6.48337812534E-06 6.68082431742E-06
6.88427465829E-06 7.09392650929E-06 7.30996117455E-06 7.53257419501E-06
7.76196705222E-06 7.99834674634E-06 8.24192283021E-06 8.49292100644E-06
8.75155596075E-06 9.01807419458E-06 9.29270257856E-06 9.57569829790E-06
9.86730967096E-06 1.01678049734E-05 1.04774490519E-05 1.07965245928E-05
1.11253133861E-05 1.14641195443E-05 1.18132401819E-05 1.21729929280E-05
1.25437006872E-05 1.29257005208E-05 1.33193306102E-05 1.37249496434E-05
1.41429194846E-05 1.45736169652E-05 1.50174351736E-05 1.54747651650E-05
1.59460220370E-05 1.64316328562E-05 1.69320250185E-05 1.74476640573E-05
1.79790019425E-05 1.85265189715E-05 1.90907110128E-05 1.96720877783E-05
2.02711603484E-05 2.08884853608E-05 2.15246022020E-05 2.21800963948E-05
2.28555493762E-05 2.35515714833E-05 2.42687849093E-05 2.50078444323E-05
2.57694080357E-05 2.65541677050E-05 2.73628163131E-05 2.81960980172E-05
2.90547520070E-05 2.99395518958E-05 3.08512988731E-05 3.17908091168E-05
3.27589309672E-05 3.37565326265E-05 3.47845078608E-05 3.58437922106E-05
3.69353330869E-05 3.80601173743E-05 3.92191445760E-05 4.04134728528E-05
4.16441661235E-05 4.29123362422E-05 4.42191270920E-05 4.55657131967E-05
4.69532946997E-05 4.83831379118E-05 4.98565156065E-05 5.13747728317E-05
5.29392454947E-05 5.45513718045E-05 5.62125786263E-05 5.79243732491E-05
5.96882909493E-05 6.15059293373E-05 6.33789102295E-05 6.53089286685E-05
6.72977125830E-05 6.93470549084E-05 7.14587994603E-05 7.36348548353E-05
7.58771605608E-05 7.81877537870E-05 8.05687020915E-05 8.30221446800E-05
8.55503003840E-05 8.81554327730E-05 9.08398893922E-05 9.36060957953E-05
9.64565222536E-05 9.93937425583E-05 1.02420403090E-04 1.05539218643E-04
1.08752996186E-04 1.12064637945E-04 1.15477110545E-04 1.18993490603E-04
1.22616935645E-04 1.26350708827E-04 1.30198167812E-04 1.34162774225E-04
1.38248095297E-04 1.42457811991E-04 1.46795697642E-04 1.51265660330E-04
1.55871725931E-04 1.60618029603E-04 1.65508844421E-04 1.70548577231E-04
1.75741748323E-04 1.81093038006E-04 1.86607252710E-04 1.92289351465E-04
1.98144452949E-04 2.04177815340E-04 2.10394870947E-04 2.16801206735E-04
2.23402594720E-04 2.30204952472E-04 2.37214416817E-04 2.44437275963E-04
2.51880072891E-04 2.59549142703E-04 2.67454717865E-04 2.75571539902E-04
2.84222457106E-04 2.90548826770E-04 3.04481624331E-04 3.08948472571E-04
3.23101777734E-04 3.25942250524E-04 3.42356021052E-04 3.49674297216E-04
3.61119281222E-04 3.72494803625E-04 3.83289399552E-04 3.93729202218E-04
4.05985098666E-04 4.21052165362E-04 4.32892779279E-04 4.46244644424E-04
4.54140546579E-04 4.80790556310E-04 4.80284651028E-04 5.02259768466E-04
5.21726821693E-04 5.29795928662E-04 5.51148724825E-04 5.65819567871E-04
5.83182066124E-04 5.98807708625E-04 6.21707059439E-04 6.38396004222E-04
6.58503591711E-04 6.75706414123E-04 6.98342855803E-04 7.21041898590E-04
7.39370658659E-04 7.65277762104E-04 7.87795968293E-04 8.11118869466E-04
8.35679493719E-04 8.60078367216E-04 8.89808061722E-04 9.13601251996E-04
9.43726270646E-04 9.69522261175E-04 1.00130162130E-03 1.03172230325E-03
1.06211062453E-03 1.09306347854E-03 1.13403363228E-03 1.15656506807E-03
1.20010115980E-03 1.23451971323E-03 1.27278357284E-03 1.30740227090E-03
1.35224943238E-03 1.39634659330E-03 1.43192153808E-03 1.47658970947E-03
1.52251289650E-03 1.56587300698E-03 1.62332228964E-03 1.66300216847E-03
1.71641234296E-03 1.76832472139E-03 1.82313531620E-03 1.88133971028E-03
1.93529915854E-03 1.99036650057E-03 2.05806664548E-03 2.11362441645E-03
2.18840049647E-03 2.24496151390E-03 2.31855541265E-03 2.38499750473E-03
2.45921764328E-03 2.53475984515E-03 2.61735267255E-03 2.68506291674E-03
2.77561433297E-03 2.85908958688E-03 2.94224833966E-03 3.03805953536E-03
3.12081813110E-03 3.22630223377E-03 3.31738110073E-03 3.42337513883E-03
3.52117948729E-03 3.63478700195E-03 3.74090295903E-03 3.85568396120E-03
3.97550331875E-03 4.09423705855E-03 4.21663734911E-03 4.34948484756E-03
4.47784735474E-03 4.61658537062E-03 4.75661932352E-03 4.89860703586E-03
5.05252033694E-03 5.20059163159E-03 5.36354136954E-03 5.52411745910E-03
5.69164258085E-03 5.86720769235E-03 6.04344750659E-03 6.22704344597E-03
6.41685009318E-03 6.61260161227E-03 6.81467130105E-03 7.01795406377E-03
7.23545984116E-03 7.45365032996E-03 7.67897591539E-03 7.91443579269E-03
8.15393705996E-03 8.40166506295E-03 8.65817733964E-03 8.91972357156E-03
9.19211296650E-03 9.47022071204E-03 9.75827158488E-03 1.00568973187E-02
1.03585882442E-02 1.06767010344E-02 1.09993084827E-02 1.13342376073E-02
1.16780055787E-02 1.20325216190E-02 1.23990060621E-02 1.27751032703E-02
1.31628961721E-02 1.35621569879E-02 1.39753602077E-02 1.43983053771E-02
1.48375479410E-02 1.52855332252E-02 1.57515397556E-02 1.62286071405E-02
1.67217816092E-02 1.72289265018E-02 1.77526565332E-02 1.82906359929E-02
1.88461530072E-02 1.94179998241E-02 2.00074041708E-02 2.06136673502E-02
2.12406154973E-02 2.18837213724E-02 2.25480957506E-02 2.32316071914E-02
2.39369505532E-02 2.46620040039E-02 2.54107434259E-02 2.61807670120E-02
2.69745991065E-02 2.77925993351E-02 2.86347145031E-02 2.95033098958E-02
3.03971936725E-02 3.13179971707E-02 3.22677252914E-02 3.32452029281E-02
3.42522367065E-02 3.52899081665E-02 3.63587928014E-02 3.74602033465E-02
3.85943335557E-02 3.97632505499E-02 4.09671299604E-02 4.22069894259E-02
4.34848567244E-02 4.48008216442E-02 4.61566371220E-02 4.75532850798E-02
4.89917304260E-02 5.04738447222E-02 5.20003931371E-02 5.35729222486E-02
5.51930503100E-02 5.68611404262E-02 5.85805818840E-02 6.03507274765E-02
6.21742437184E-02 6.40532045481E-02 6.59879530185E-02 6.79810147003E-02
7.00339022952E-02 7.21488263539E-02 7.43265898932E-02 7.65700528562E-02
7.88807789668E-02 8.12606904808E-02 8.37121737027E-02 8.62366889005E-02
8.88373920814E-02 9.15155065308E-02 9.42739522815E-02 9.71150675148E-02
1.00041044011E-01 1.03054537039E-01 1.06157957143E-01 1.09354511283E-01
1.12646109073E-01 1.16036164911E-01 1.19527573326E-01 1.23122825045E-01
1.26825519946E-01 1.30638341376E-01 1.34565014122E-01 1.38608475067E-01
1.42772343138E-01 1.47059994468E-01 1.51475302621E-01 1.56021788784E-01
1.60703293145E-01 1.65523803021E-01 1.70487434220E-01 1.75598213987E-01
1.80860569674E-01 1.86278749258E-01 1.91857514593E-01 1.97601143906E-01
2.03514869143E-01 2.09603269238E-01 2.15871503297E-01 2.22324867860E-01
2.28968484315E-01 2.35808054610E-01 2.42849116445E-01 2.50097467877E-01
2.57559045873E-01 2.65239933558E-01 2.73146560717E-01 2.81285228541E-01
2.89662580698E-01 2.98285509101E-01 3.07160936120E-01 3.16296061566E-01
3.25698258273E-01 3.35375054871E-01 3.45334338207E-01 3.55583987636E-01
3.66132144307E-01 3.76987379412E-01 3.88158237674E-01 3.99653490250E-01
4.11482373534E-01 4.23654177069E-01 4.36178314226E-01 4.49064869365E-01
4.62323647585E-01 4.75965190316E-01 4.89999897252E-01 5.04438775224E-01
5.19292928673E-01 5.34573664201E-01 5.50292849378E-01 5.66462339918E-01
5.83094510790E-01 6.00201903601E-01 6.17797475418E-01 6.35894398700E-01
6.54506223685E-01 6.73646830543E-01 6.93330360769E-01 7.13571464523E-01
7.34384916755E-01 7.55785980714E-01 7.77790222929E-01 8.00413627781E-01
8.23672462942E-01 8.47583434348E-01 8.72163574826E-01 8.97430320554E-01
9.23401543104E-01 9.50095376693E-01 9.77530521418E-01 1.00572589746E+00
1.03470098715E+00 1.06447557626E+00 1.09506989363E+00 1.12650463588E+00
1.15880079296E+00 1.19197991586E+00 1.22606388742E+00 1.26107503628E+00
1.29703614508E+00 1.33397035349E+00 1.37190134902E+00 1.41085312275E+00
1.45085013056E+00 1.49191731583E+00 1.53407997391E+00 1.57736381622E+00
1.62179504607E+00 1.66740017786E+00 1.71420624568E+00 1.76224056314E+00
1.81153094068E+00 1.86210551929E+00 1.91399282534E+00 1.96722176092E+00
2.02182155997E+00 2.07782182867E+00 2.13525247332E+00 2.19414371330E+00
2.25452605124E+00 2.31643029933E+00 2.37988746632E+00 2.44492882873E+00
2.51158584267E+00 2.57989015036E+00 2.64987353783E+00 2.72156789163E+00
2.79500520696E+00 2.87021748339E+00 2.94723675785E+00 3.02609501519E+00
3.10682414318E+00 3.18945592608E+00 3.27402194615E+00 3.36055354549E+00
3.44908179029E+00 3.53963737021E+00 3.63225055794E+00 3.72695114799E+00
3.82376834033E+00 3.92273072737E+00 4.02386614219E+00 4.12720163325E+00
4.23276333051E+00 4.34057636276E+00 4.45066476464E+00 4.56305135713E+00
4.67775764021E+00 4.79480366765E+00 4.91420794667E+00 5.03598726405E+00
5.16015660030E+00 5.28672894710E+00 5.41571517796E+00 5.54712388337E+00
5.68096122069E+00 5.81723071862E+00 5.95593313048E+00 6.09706622628E+00
6.24062460648E+00 6.38659951069E+00 6.53497859420E+00 6.68574573148E+00
6.83888076708E+00 6.99435931603E+00 7.15215248906E+00 7.31222667997E+00
7.47454328106E+00 7.63905843599E+00 7.80572276403E+00 7.97448107870E+00
8.14527210654E+00 8.31802818602E+00 8.49267497107E+00 8.66913112222E+00
8.84730799089E+00 9.02710929929E+00 9.20843081531E+00 9.39116001828E+00
9.57517576960E+00 9.76034796497E+00 9.94653720122E+00 1.01335944252E+01
1.03213605943E+01 1.05096663269E+01 1.06983315644E+01 1.08871652251E+01
1.10759648718E+01 1.12645163788E+01 1.14525936110E+01 1.16399581058E+01
1.18263587770E+01 1.20115316207E+01 1.21951994440E+01 1.23770716131E+01
1.25568438183E+01 1.27341978641E+01 1.29088014924E+01 1.30803082266E+01
1.32483572589E+01 1.34125733692E+01 1.35725668894E+01 1.37279337127E+01
1.38782553509E+01 1.40230990528E+01 1.41620179728E+01 1.42945514127E+01
1.44202251308E+01 1.45385517212E+01 1.46490310817E+01 1.47511509627E+01
1.48443876087E+01 1.49282065016E+01 1.50020632023E+01 1.50654043078E+01
1.51176685222E+01 1.51582878496E+01 1.51866889180E+01 1.52022944346E+01
1.52045247838E+01 1.51927997707E+01 1.51665405125E+01 1.51251714927E+01
1.50681227680E+01 1.49948323443E+01 1.49047487198E+01 1.47973335972E+01
1.46720647687E+01 1.45284391714E+01 1.43659761182E+01 1.41842206982E+01
1.39827473411E+01 1.37611635521E+01 1.35191137941E+01 1.32562835289E+01
1.29724033899E+01 1.26672534852E+01 1.23406678133E+01 1.19925387744E+01
1.16228217569E+01 1.12315397820E+01 1.08187881742E+01 1.03847392365E+01
9.92964689569E+00 9.45385128480E+00 8.95778322496E+00 8.44196856676E+00
7.90703234855E+00 7.35370272098E+00 6.78281459326E+00 6.19531294228E+00
5.59225573418E+00 4.97481639525E+00 4.34428577437E+00 3.70207353423E+00
3.04970890128E+00 2.38884072047E+00 1.72123673303E+00 1.04878202491E+00
3.73476569276E-01 -3.02568195267E-01 -9.77133815674E-01 -1.64790036780E+00
-2.31245314346E+00 -2.96829053948E+00 -3.61283319191E+00 -4.24343439747E+00
-4.85739186187E+00 -5.45196079134E+00 -6.02436835962E+00 -6.57182954564E+00
-7.09156435470E+00 -7.58081640125E+00 -8.03687284181E+00 -8.45708561710E+00
-8.83889396635E+00 -9.17984815408E+00 -9.47763434712E+00 -9.73010055761E+00
-9.93528357033E+00 -1.00914367478E+01 -1.01970586026E+01 -1.02509220168E+01
-1.02521039706E+01 -1.02000156357E+01 -1.00944326745E+01 -9.93552557297E+00
-9.72388981897E+00 -9.46057572329E+00 -9.14711765452E+00 -8.78556244496E+00
-8.37849668725E+00 -7.92907261815E+00 -7.44103224463E+00 -6.91872932648E+00
-6.36714878477E+00 -5.79192305515E+00 -5.19934484579E+00 -4.59637571078E+00
-3.99064978903E+00 -3.39047201341E+00 -2.80481004610E+00 -2.24327917997E+00
-1.71611942749E+00 -1.23416406893E+00 -8.08798903553E-01 -4.51912353882E-01
-1.75829246110E-01 6.70549130928E-03 8.31398760712E-02 3.60153618476E-02
-1.06327838199E-01 -9.00479561094E-02 -5.04956951571E-02 -2.66682021807E-02
-1.19737790268E-02 -4.27403938030E-03 -1.07448475174E-03 -2.28061485650E-04
-1.55786962775E-04 -1.53354761786E-04 -1.50925447816E-04 -1.48501683671E-04
-1.46085553819E-04 -1.43679058350E-04
4 Number of nonzero Dij
1 1 1.78632433765E-02
2 2 -3.47670229969E+00
2 3 3.82419517109E+00
3 3 -4.24274587148E+00
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 1 i j (l(j))
-3.58228713765E-19 Q_int
-4.33836454136E-38 -2.29101131825E-38 3.04758439626E-38 2.10442155731E-38
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4D 2 9.00 Wavefunction
1.00960786366E-14 1.04035500062E-14 1.07203852731E-14 1.10468696103E-14
1.13832968759E-14 1.17299698771E-14 1.20872006430E-14 1.24553107053E-14
1.28346313881E-14 1.32255041055E-14 1.36282806694E-14 1.40433236058E-14
1.44710064814E-14 1.49117142396E-14 1.53658435473E-14 1.58338031514E-14
1.63160142471E-14 1.68129108570E-14 1.73249402216E-14 1.78525632019E-14
1.83962546942E-14 1.89565040575E-14 1.95338155541E-14 2.01287088032E-14
2.07417192490E-14 2.13733986422E-14 2.20243155370E-14 2.26950558025E-14
2.33862231501E-14 2.40984396772E-14 2.48323464267E-14 2.55886039643E-14
2.63678929727E-14 2.71709148647E-14 2.79983924141E-14 2.88510704067E-14
2.97297163102E-14 3.06351209652E-14 3.15680992969E-14 3.25294910490E-14
3.35201615388E-14 3.45410024367E-14 3.55929325684E-14 3.66768987420E-14
3.77938766003E-14 3.89448714986E-14 4.01309194102E-14 4.13530878581E-14
4.26124768766E-14 4.39102200006E-14 4.52474852867E-14 4.66254763639E-14
4.80454335171E-14 4.95086348036E-14 5.10163972034E-14 5.25700778044E-14
5.41710750239E-14 5.58208298677E-14 5.75208272263E-14 5.92725972122E-14
6.10777165366E-14 6.29378099288E-14 6.48545515983E-14 6.68296667420E-14
6.88649330969E-14 7.09621825401E-14 7.31233027376E-14 7.53502388436E-14
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8.75444876853E-14 9.02106142577E-14 9.29579364722E-14 9.57889271044E-14
9.87061342368E-14 1.01712183553E-13 1.04809780700E-13 1.08001713724E-13
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1.25480089273E-13 1.29301526911E-13 1.33239344651E-13 1.37297086796E-13
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1.79854302869E-13 1.85331681840E-13 1.90975871833E-13 1.96791953003E-13
2.02785160213E-13 2.08960887756E-13 2.15324694203E-13 2.21882307409E-13
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3.69498652651E-13 3.80751561899E-13 3.92347173252E-13 4.04295923545E-13
4.16608567457E-13 4.29296187201E-13 4.42370202490E-13 4.55842380820E-13
4.69724848061E-13 4.84030099371E-13 4.98771010440E-13 5.13960849086E-13
5.29613287186E-13 5.45742412992E-13 5.62362743806E-13 5.79489239047E-13
5.97137313716E-13 6.15322852273E-13 6.34062222929E-13 6.53372292383E-13
6.73270441000E-13 6.93774578457E-13 7.14903159862E-13 7.36675202363E-13
7.59110302269E-13 7.82228652684E-13 8.06051061683E-13 8.30598971042E-13
8.55894475536E-13 8.81960342827E-13 9.08820033954E-13 9.36497724452E-13
9.65018326110E-13 9.94407509395E-13 1.02469172655E-12 1.05589823543E-12
1.08805512398E-12 1.12119133558E-12 1.15533669506E-12 1.19052193553E-12
1.22677872611E-12 1.26413970033E-12 1.30263848560E-12 1.34230973343E-12
1.38318915062E-12 1.42531353139E-12 1.46872079054E-12 1.51344999752E-12
1.55954141165E-12 1.60703651831E-12 1.65597806628E-12 1.70641010629E-12
1.75837803055E-12 1.81192861371E-12 1.86711005491E-12 1.92397202117E-12
1.98256569210E-12 2.04294380595E-12 2.10516070709E-12 2.16927239495E-12
2.23533657437E-12 2.30341270755E-12 2.37356206763E-12 2.44584779375E-12
2.52033494794E-12 2.59709057368E-12 2.67618375620E-12 2.75768568470E-12
2.84166971642E-12 2.92821144266E-12 3.01738875680E-12 3.10928192445E-12
3.20397365565E-12 3.30154917936E-12 3.40209632013E-12 3.50570557717E-12
3.61247020580E-12 3.72248630139E-12 3.83585288584E-12 3.95267199674E-12
4.07304877917E-12 4.19709158034E-12 4.32491204715E-12 4.45662522664E-12
4.59234966956E-12 4.73220753706E-12 4.87632471067E-12 5.02483090555E-12
5.17785978730E-12 5.33554909224E-12 5.49804075137E-12 5.66548101816E-12
5.83802060014E-12 6.01581479457E-12 6.19902362821E-12 6.38781200138E-12
6.58234983635E-12 6.78281223028E-12 6.98937961286E-12 7.20223790866E-12
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9.43467558758E-12 9.72200423072E-12 1.00180833335E-11 1.03231793871E-11
1.06375669986E-11 1.09615291380E-11 1.12953573930E-11 1.16393522316E-11
1.19938232724E-11 1.23590895631E-11 1.27354798682E-11 1.31233329641E-11
1.35229979449E-11 1.39348345360E-11 1.43592134181E-11 1.47965165607E-11
1.52471375663E-11 1.57114820240E-11 1.61899678752E-11 1.66830257894E-11
1.71910995520E-11 1.77146464635E-11 1.82541377516E-11 1.88100589946E-11
1.93829105593E-11 1.99732080506E-11 2.05814827760E-11 2.12082822238E-11
2.18541705557E-11 2.25197291148E-11 2.32055569485E-11 2.39122713482E-11
2.46405084045E-11 2.53909235797E-11 2.61641922980E-11 2.69610105535E-11
2.77820955361E-11 2.86281862777E-11 2.95000443170E-11 3.03984543850E-11
3.13242251111E-11 3.22781897514E-11 3.32612069384E-11 3.42741614536E-11
3.53179650244E-11 3.63935571443E-11 3.75019059186E-11 3.86440089358E-11
3.98208941656E-11 4.10336208838E-11 4.22832806263E-11 4.35709981707E-11
4.48979325497E-11 4.62652780936E-11 4.76742655052E-11 4.91261629681E-11
5.06222772878E-11 5.21639550677E-11 5.37525839217E-11 5.53895937226E-11
5.70764578894E-11 5.88146947133E-11 6.06058687243E-11 6.24515920996E-11
6.43535261144E-11 6.63133826372E-11 6.83329256706E-11 7.04139729393E-11
7.25583975256E-11 7.47681295559E-11 7.70451579376E-11 7.93915321493E-11
8.18093640855E-11 8.43008299575E-11 8.68681722521E-11 8.95137017497E-11
9.22397996047E-11 9.50489194884E-11 9.79435897974E-11 1.00926415929E-10
1.04000082628E-10 1.07167356401E-10 1.10431088006E-10 1.13794215020E-10
1.17259764486E-10 1.20830855628E-10 1.24510702670E-10 1.28302617720E-10
1.32210013756E-10 1.36236407698E-10 1.40385423570E-10 1.44660795764E-10
1.49066372403E-10 1.53606118800E-10 1.58284121032E-10 1.63104589615E-10
1.68071863294E-10 1.73190412947E-10 1.78464845613E-10 1.83899908635E-10
1.89500493933E-10 1.95271642409E-10 2.01218548484E-10 2.07346564772E-10
2.13661206897E-10 2.20168158461E-10 2.26873276154E-10 2.33782595033E-10
2.40902333946E-10 2.48238901134E-10 2.55798900000E-10 2.63589135047E-10
2.71616618008E-10 2.79888574156E-10 2.88412448802E-10 2.97195914004E-10
3.06246875467E-10 3.15573479662E-10 3.25184121156E-10 3.35087450166E-10
3.45292380352E-10 3.55808096830E-10 3.66644064449E-10 3.77810036300E-10
3.89316062505E-10 4.01172499253E-10 4.13390018129E-10 4.25979615714E-10
4.38952623484E-10 4.52320718011E-10 4.66095931470E-10 4.80290662470E-10
4.94917687215E-10 5.09990171000E-10 5.25521680062E-10 5.41526193794E-10
5.58018117321E-10 5.75012294471E-10 5.92524021132E-10 6.10569059022E-10
6.29163649873E-10 6.48324530051E-10 6.68068945620E-10 6.88414667863E-10
7.09380009280E-10 7.30983840067E-10 7.53245605104E-10 7.76185341454E-10
7.99823696398E-10 8.24181946020E-10 8.49282014356E-10 8.75146493127E-10
9.01798662074E-10 9.29262509909E-10 9.57562755910E-10 9.86724872166E-10
1.01677510651E-09 1.04774050612E-09 1.07964894192E-09 1.11252913359E-09
1.14641067546E-09 1.18132406317E-09 1.21730072105E-09 1.25437303046E-09
1.29257435892E-09 1.33193909014E-09 1.37250265494E-09 1.41430156321E-09
1.45737343671E-09 1.50175704293E-09 1.54749233004E-09 1.59462046279E-09
1.64318385957E-09 1.69322623062E-09 1.74479261735E-09 1.79792943286E-09
1.85268450376E-09 1.90910711319E-09 1.96724804516E-09 2.02715963030E-09
2.08889579293E-09 2.15251209961E-09 2.21806580916E-09 2.28561592416E-09
2.35522324409E-09 2.42695042007E-09 2.50086201118E-09 2.57702454263E-09
2.65550656564E-09 2.73637871909E-09 2.81971379314E-09 2.90558679471E-09
2.99407501504E-09 3.08525809923E-09 3.17921811790E-09 3.27603964111E-09
3.37580981443E-09 3.47861843741E-09 3.58455804440E-09 3.69372398780E-09
3.80621452394E-09 3.92213090147E-09 4.04157745253E-09 4.16466168659E-09
4.29149438729E-09 4.42218971212E-09 4.55686529515E-09 4.69564235292E-09
4.83864579357E-09 4.98600432921E-09 5.13785059181E-09 5.29432125258E-09
5.45555714494E-09 5.62170339130E-09 5.79290953372E-09 5.96932966841E-09
6.15112258454E-09 6.33845190705E-09 6.53148624400E-09 6.73039933830E-09
6.93537022406E-09 7.14658338779E-09 7.36422893438E-09 7.58850275827E-09
7.81960671970E-09 8.05774882644E-09 8.30314342101E-09 8.55601137356E-09
8.81658028070E-09 9.08508467033E-09 9.36176621275E-09 9.64687393813E-09
9.94066446069E-09 1.02434022097E-08 1.05553596673E-08 1.08768176140E-08
1.12080653812E-08 1.15494011118E-08 1.19011320283E-08 1.22635747094E-08
1.26370553751E-08 1.30219101801E-08 1.34184855164E-08 1.38271383251E-08
1.42482364179E-08 1.46821588075E-08 1.51292960495E-08 1.55900505934E-08
1.60648371449E-08 1.65540830394E-08 1.70582286264E-08 1.75777276657E-08
1.81130477363E-08 1.86646706566E-08 1.92330929187E-08 1.98188261346E-08
2.04223974972E-08 2.10443502546E-08 2.16852441991E-08 2.23456561707E-08
2.30261805768E-08 2.37274299269E-08 2.44500353839E-08 2.51946473322E-08
2.59619359629E-08 2.67525918773E-08 2.75673267084E-08 2.84068737611E-08
2.92719886724E-08 3.01634500916E-08 3.10820603808E-08 3.20286463376E-08
3.30040599385E-08 3.40091791062E-08 3.50449084998E-08 3.61121803285E-08
3.72119551913E-08 3.83452229410E-08 3.95130035753E-08 4.07163481549E-08
4.19563397494E-08 4.32340944120E-08 4.45507621840E-08 4.59075281300E-08
4.73056134044E-08 4.87462763501E-08 5.02308136318E-08 5.17605614023E-08
5.33368965052E-08 5.49612377145E-08 5.66350470108E-08 5.83598308979E-08
6.01371417578E-08 6.19685792487E-08 6.38557917439E-08 6.58004778160E-08
6.78043877651E-08 6.98693251946E-08 7.19971486339E-08 7.41897732113E-08
7.64491723778E-08 7.87773796828E-08 8.11764906045E-08 8.36486644360E-08
8.61961262282E-08 8.88211687925E-08 9.15261547646E-08 9.43135187302E-08
9.71857694168E-08 1.00145491951E-07 1.03195350185E-07 1.06338089095E-07
1.09576537249E-07 1.12913609357E-07 1.16352308888E-07 1.19895730780E-07
1.23547064219E-07 1.27309595514E-07 1.31186711050E-07 1.35181900341E-07
1.39298759165E-07 1.43540992804E-07 1.47912419376E-07 1.52416973274E-07
1.57058708703E-07 1.61841803332E-07 1.66770562052E-07 1.71849420848E-07
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1.99660165640E-07 2.05740640664E-07 2.12006289505E-07 2.18462751326E-07
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3.22663274271E-07 3.32489650840E-07 3.42615275743E-07 3.53049261968E-07
3.63801000010E-07 3.74880166321E-07 3.86296732018E-07 3.98060971854E-07
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9.50112651376E-07 9.79046783212E-07 1.00886203393E-06 1.03958523471E-06
1.07124403370E-06 1.10386692093E-06 1.13748325388E-06 1.17212328397E-06
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1.36180376287E-06 1.40327484906E-06 1.44600881500E-06 1.49004411587E-06
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1.95187583938E-06 2.01131565010E-06 2.07256548598E-06 2.13568046101E-06
2.20071736715E-06 2.26773472544E-06 2.33679283857E-06 2.40795384520E-06
2.48128177574E-06 2.55684261001E-06 2.63470433653E-06 2.71493701365E-06
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1.33101221274E-05 1.37153481037E-05 1.41329083174E-05 1.45631784011E-05
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1.90755157013E-05 1.96562576481E-05 2.02546831374E-05 2.08713312414E-05
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3.91479510999E-03 3.64566847579E-03 3.39260479714E-03 3.15481567301E-03
2.93154071947E-03 2.72204718372E-03 2.52562952802E-03 2.34160898551E-03
2.16933309026E-03 2.00817518357E-03 1.85753389891E-03 1.71683262737E-03
1.58551896601E-03 1.46306415103E-03 1.34896247777E-03 1.24273070966E-03
1.14390747788E-03 1.05205267366E-03 9.66746834904E-04 8.87590528943E-04
8.14203732876E-04 7.46225213133E-04 6.83311905637E-04 6.25138297925E-04
5.71395814502E-04 5.21792206585E-04 4.76050947366E-04 4.33910633788E-04
3.95124395790E-04 3.59459313886E-04 3.26695845880E-04 2.96627263448E-04
2.69059099250E-04 2.43808605188E-04 2.20704222345E-04 1.99585063117E-04
1.80300405955E-04 1.62709203122E-04 1.46679601798E-04 1.32088478827E-04
1.18820989348E-04 1.06770129516E-04 9.58363134740E-05 8.59269646871E-05
7.69561217162E-05 6.88440584733E-05 6.15169189508E-05 5.49063663892E-05
4.89492468070E-05 4.35872667837E-05 3.87666853543E-05 3.44380198388E-05
3.05557654059E-05 2.70781281351E-05 2.39667713210E-05 2.11865747360E-05
1.87054065453E-05 1.64939075498E-05 1.45252874116E-05 1.27751325042E-05
1.12212250119E-05 9.84337289506E-06 8.62325032579E-06 7.54424819268E-06
6.59133426757E-06 5.75092262447E-06 5.01075189909E-06 4.35977197835E-06
3.78803871141E-06 3.28661623773E-06 2.84748653306E-06 2.46346578110E-06
2.12812718672E-06 1.83572985556E-06 1.58115337531E-06 1.35983774474E-06
1.16772830848E-06 1.00122536792E-06 8.57138154250E-07 7.32642878155E-07
6.25244459493E-07 5.32741825913E-07 4.53196458898E-07 3.84903860102E-07
3.26367777095E-07 2.76276952338E-07 2.33484184611E-07 1.96987507364E-07
1.65913301063E-07 1.39501168818E-07 1.17090416398E-07 9.81079890622E-08
8.20577285099E-08 6.85108236351E-08 5.70973386228E-08 4.74987112901E-08
3.94411234070E-08 3.26896530522E-08 2.70431268749E-08 2.23295974414E-08
1.84023776680E-08 1.51365706771E-08 1.24260393247E-08 1.01807650457E-08
8.32455071465E-09 6.79302681663E-09 5.53192445250E-09 4.49558256752E-09
3.64568452580E-09 2.95034035371E-09 2.38266133869E-09 1.92019692457E-09
1.54426417605E-09 1.23934958962E-09 9.92600355656E-10 7.93392719868E-10
6.32966670382E-10 5.04117580277E-10 4.00936685475E-10 3.18593390353E-10
2.53153385577E-10 2.00685922947E-10 1.58717922278E-10 1.25227731494E-10
9.85666582566E-11 7.73933979266E-11 6.06193730264E-11 4.73632814999E-11
3.69133970005E-11 2.87075632049E-11 2.22687923982E-11 1.72295437523E-11
1.32958559929E-11 1.02332308202E-11 7.85509772844E-12 6.01341348451E-12
4.59102199776E-12 3.49546191241E-12 2.65396145816E-12 2.00940420925E-12
1.51708656702E-12 1.14211899559E-12 8.57349178903E-13 6.41707086342E-13
4.78890092834E-13 3.56321363222E-13 2.64327169161E-13 1.95489077175E-13
1.44135386557E-13 1.05943109288E-13 7.76274289503E-14 5.67001695272E-14
4.12825313702E-14 2.99603643244E-14 2.16726755866E-14 1.56260193984E-14
1.12289759972E-14 8.04217178183E-15 5.74028190663E-15 4.08324011848E-15
2.89449918134E-15 2.04467174219E-15 1.43926279631E-15 1.00950268614E-15
7.05521272702E-16 4.91283552743E-16 3.40845747451E-16 2.35597665711E-16
1.62239006793E-16 1.11299790941E-16 7.60626774554E-17 5.17809853161E-17
3.51134526793E-17 2.37172426964E-17 1.59560371552E-17 1.06914996980E-17
7.13489126904E-18 4.74191156192E-18 3.13847692541E-18 2.06854840720E-18
1.35761107760E-18 8.87216249255E-19 5.77310344550E-19 3.74021054611E-19
2.41251794040E-19 1.54922174160E-19 9.90388735907E-20 6.30270863649E-20
3.99262345658E-20 2.51755529008E-20 1.58004325272E-20 9.86978701646E-21
6.13585064589E-21 3.79620023391E-21 2.33727442281E-21 1.43197449705E-21
8.72980107357E-22 5.29535631745E-22 3.19584625501E-22 1.91890850788E-22
1.14624641038E-22 6.81136955778E-23 4.02625069598E-23 2.36730406936E-23
1.38442953965E-23 8.05244440728E-24 4.65801547250E-24
5S 0 1.00 Wavefunction
1.68405811068E-06 1.70098317608E-06 1.71807834122E-06 1.73534531562E-06
1.75278582600E-06 1.77040161642E-06 1.78819444849E-06 1.80616610148E-06
1.82431837260E-06 1.84265307707E-06 1.86117204838E-06 1.87987713845E-06
1.89877021781E-06 1.91785317576E-06 1.93712792064E-06 1.95659637992E-06
1.97626050046E-06 1.99612224871E-06 2.01618361085E-06 2.03644659302E-06
2.05691322156E-06 2.07758554313E-06 2.09846562499E-06 2.11955555515E-06
2.14085744265E-06 2.16237341767E-06 2.18410563183E-06 2.20605625838E-06
2.22822749240E-06 2.25062155102E-06 2.27324067367E-06 2.29608712229E-06
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espresso-5.1/pseudo/clean_ps 0000755 0001750 0001750 00000002566 12341373031 014321 0 ustar mba mba #!/bin/bash
#
# The following PPs are not on the web and are not removed. The others
# are.
#
# HUSPBE.RRKJ3 O_US.van Rhs.pbe-rrkjus_lb.UPF
# H_US.van Pt.rel-pbe-n-rrkjus.UPF Si.bhs
# Ni.rel-pbe-nd-rrkjus.UPF Rh.pbe-rrkjus_lb.UPF Si.rel-pbe-rrkj.UPF
# Au.pz-rrkjus_aewfc.UPF
\rm -rf Al.pz-vbc.UPF >& /dev/null
\rm -rf Al.pbe-rrkj.UPF >& /dev/null
\rm -rf As.pz-bhs.UPF >& /dev/null
\rm -rf Cu.pz-d-rrkjus.UPF >& /dev/null
\rm -rf Cu.pbe-kjpaw.UPF >& /dev/null
\rm -rf Ni.pz-nd-rrkjus.UPF >& /dev/null
\rm -rf Ni.pbe-nd-rrkjus.UPF >& /dev/null
\rm -rf Fe.pz-nd-rrkjus.UPF >& /dev/null
\rm -rf Fe.rel-pbe-kjpaw.UPF >& /dev/null
\rm -rf Si.pz-vbc.UPF >& /dev/null
\rm -rf Si.pbe-rrkj.UPF >& /dev/null
\rm -rf C.pz-rrkjus.UPF >& /dev/null
\rm -rf C.pz-kjpaw.UPF >& /dev/null
\rm -rf C.pz-vbc.UPF >& /dev/null
\rm -rf C.pbe-rrkjus.UPF >& /dev/null
\rm -rf C.tpss-mt.UPF >& /dev/null
\rm -rf H.tpss-mt.UPF >& /dev/null
\rm -rf H.pbe-rrkjus.UPF >& /dev/null
\rm -rf H.pz-kjpaw.UPF >& /dev/null
\rm -rf H.pz-vbc.UPF >& /dev/null
\rm -rf O.pbe-rrkjus.UPF >& /dev/null
\rm -rf O.pz-rrkjus.UPF >& /dev/null
\rm -rf O.pz-van_ak.UPF >& /dev/null
\rm -rf Pt.rel-pz-n-rrkjus.UPF >& /dev/null
\rm -rf Au.rel-pz-kjpaw.UPF >& /dev/null
\rm -rf Pb.pz-d-van.UPF >& /dev/null
\rm -rf Ti.pz-sp-van_ak.UPF >& /dev/null
\rm -rf vdW_kernel_table >& /dev/null
espresso-5.1/pseudo/H_US.van 0000644 0001750 0001750 00000157405 12341373031 014116 0 ustar mba mba 7 3 2 26 9 2002
hydrogen 1.000000000 1.000000000 5.000000000
1 399 -9.17722813320E-01
100 1.000000000 -0.477159370
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5.00000000000E-01
0
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2.23377677214E+00 2.27671038839E+00 2.27533040761E+00 2.22831973589E+00
2.13526447639E+00 1.99672771821E+00 1.81430622402E+00 1.59066662814E+00
1.32955790544E+00 1.03579714193E+00 7.15226042905E-01 3.74636160420E-01
2.16615156152E-02 -3.35361869372E-01 -6.87569034199E-01 -1.02577013256E+00
-1.34068264929E+00 -1.62318765604E+00 -1.86460463063E+00 -2.05697801373E+00
-2.19336737480E+00 -2.26813186676E+00 -2.27719863272E+00 -2.21830405886E+00
-2.09119631953E+00 -1.89778760652E+00 -1.64224484306E+00 -1.33100861568E+00
-9.72731559937E-01 -5.78129540040E-01 -1.59741672095E-01 2.68401465497E-01
6.91198268909E-01 1.09297777031E+00 1.45807054111E+00 1.77143216535E+00
2.01929800638E+00 2.18984371840E+00 2.27382229448E+00 2.26514569226E+00
2.16137754115E+00 1.96410340254E+00 1.67914678829E+00 1.31660284963E+00
8.90667456647E-01 4.19247324063E-01 -7.66531990106E-02 -5.73761316428E-01
-1.04756047768E+00 -1.47347619525E+00 -1.82817463963E+00 -2.09091252655E+00
-2.24486550000E+00 -2.27835379899E+00 -2.18587954621E+00 -1.96889050878E+00
-1.63619148414E+00 -1.20393712170E+00 -6.95159200765E-01 -1.38806883078E-01
4.31690555101E-01 9.80293922676E-01 1.47057546204E+00 1.86817280738E+00
2.14332370726E+00 2.27330311752E+00 2.24456785899E+00 2.05441092227E+00
1.71194029082E+00 1.23822753041E+00 6.65519765532E-01 3.54738445155E-02
-6.03549523750E-01 -1.20000602850E+00 -1.70328682873E+00 -2.06813712070E+00
-2.25900668894E+00 -2.25392183801E+00 -2.04745894037E+00 -1.65243155260E+00
-1.09997953952E+00 -4.37869623194E-01 2.73023089519E-01
espresso-5.1/pseudo/Si.rel-pbe-rrkj.UPF 0000644 0001750 0001750 00000621053 12341373031 016027 0 ustar mba mba
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 27Apr2007
2 The Pseudo was generated with a Fully-Relativistic Calculation
2 2.4000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
3S 1 0 2.00 2.40000000000 2.40000000000 -0.79355814405
3P 2 1 2.00 2.40000000000 2.40000000000 -0.30060327675
3P 2 1 0.00 2.40000000000 2.40000000000 -0.29828881130
3D 3 2 0.00 2.40000000000 2.40000000000 -0.10000000000
3D 3 2 0.00 2.40000000000 2.40000000000 -0.10000000000
0 Version Number
Si Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
4.00000000000 Z valence
-7.48292757640 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
2 Max angular momentum component
1141 Number of points in mesh
3 3 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
3P 1 2.00
3P 1 0.00
6.51344261110E-05 6.59537163335E-05 6.67833119583E-05 6.76233426115E-05
6.84739395496E-05 6.93352356800E-05 7.02073655821E-05 7.10904655278E-05
7.19846735035E-05 7.28901292308E-05 7.38069741891E-05 7.47353516373E-05
7.56754066363E-05 7.66272860714E-05 7.75911386760E-05 7.85671150538E-05
7.95553677032E-05 8.05560510407E-05 8.15693214250E-05 8.25953371817E-05
8.36342586279E-05 8.46862480972E-05 8.57514699651E-05 8.68300906746E-05
8.79222787624E-05 8.90282048851E-05 9.01480418460E-05 9.12819646219E-05
9.24301503904E-05 9.35927785580E-05 9.47700307876E-05 9.59620910274E-05
9.71691455391E-05 9.83913829275E-05 9.96289941697E-05 1.00882172645E-04
1.02151114165E-04 1.03436017004E-04 1.04737081932E-04 1.06054512241E-04
1.07388513784E-04 1.08739295001E-04 1.10107066953E-04 1.11492043359E-04
1.12894440624E-04 1.14314477875E-04 1.15752376995E-04 1.17208362660E-04
1.18682662370E-04 1.20175506487E-04 1.21687128272E-04 1.23217763918E-04
1.24767652590E-04 1.26337036462E-04 1.27926160753E-04 1.29535273767E-04
1.31164626931E-04 1.32814474834E-04 1.34485075270E-04 1.36176689272E-04
1.37889581159E-04 1.39624018574E-04 1.41380272525E-04 1.43158617432E-04
1.44959331164E-04 1.46782695086E-04 1.48628994104E-04 1.50498516703E-04
1.52391555003E-04 1.54308404792E-04 1.56249365584E-04 1.58214740658E-04
1.60204837106E-04 1.62219965886E-04 1.64260441866E-04 1.66326583874E-04
1.68418714749E-04 1.70537161391E-04 1.72682254812E-04 1.74854330186E-04
1.77053726905E-04 1.79280788629E-04 1.81535863341E-04 1.83819303401E-04
1.86131465601E-04 1.88472711221E-04 1.90843406086E-04 1.93243920621E-04
1.95674629912E-04 1.98135913762E-04 2.00628156752E-04 2.03151748299E-04
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2.40 2.40
3P
3 1 Beta L
853
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-2.47947464574E+00 -2.33922320444E+00 -2.19595190733E+00 -2.05018506587E+00
-1.90249162740E+00 -1.75348386765E+00 -1.60381547680E+00 -1.45417898809E+00
-1.30530250196E+00 -1.15794565799E+00 -1.01289481457E+00 -8.70957398579E-01
-7.32955394142E-01 -5.99717947638E-01 -4.72073072791E-01 -3.50838451968E-01
-2.36811339121E-01 -1.30757585020E-01 -3.33998193917E-02 5.45951572876E-02
1.32629699295E-01 2.00189262725E-01 2.56856851183E-01 3.02327806575E-01
3.36424755936E-01 3.59112483610E-01 3.70512450868E-01 3.70916629459E-01
3.60800252110E-01 3.40833009035E-01 3.11888135456E-01 2.75048737614E-01
2.31610593685E-01 1.83080540195E-01 1.31169409498E-01 7.77783221394E-02
2.49769526494E-02 -2.50278205732E-02 -6.99347049127E-02 -1.07404309679E-01
-1.35131391414E-01 -1.50935584259E-01 -1.52875307357E-01 -1.39372862231E-01
-1.09505266660E-01 -6.20024348014E-02 -7.16936639063E-03 6.97680833833E-04
-8.25448946923E-05 -5.37992539377E-06 -1.31597718267E-05 -1.24621739733E-05
-1.25539038267E-05 -1.25204667245E-05 -1.24564694229E-05 -1.23566441808E-05
-1.22248097822E-05
2.40 2.40
3P
3 Number of nonzero Dij
1 1 6.34407926354E-01
2 2 2.41313598459E-01
3 3 2.40024713855E-01
3S 0 2.00 Wavefunction
1.13153964440E-05 1.14577266129E-05 1.16018470750E-05 1.17477803495E-05
1.18955492388E-05 1.20451768320E-05 1.21966865087E-05 1.23501019427E-05
1.25054471055E-05 1.26627462701E-05 1.28220240147E-05 1.29833052268E-05
1.31466151071E-05 1.33119791729E-05 1.34794232628E-05 1.36489735403E-05
1.38206564979E-05 1.39944989614E-05 1.41705280942E-05 1.43487714012E-05
1.45292567331E-05 1.47120122913E-05 1.48970666317E-05 1.50844486694E-05
1.52741876832E-05 1.54663133203E-05 1.56608556007E-05 1.58578449221E-05
1.60573120643E-05 1.62592881947E-05 1.64638048724E-05 1.66708940536E-05
1.68805880963E-05 1.70929197658E-05 1.73079222393E-05 1.75256291114E-05
1.77460743992E-05 1.79692925478E-05 1.81953184356E-05 1.84241873795E-05
1.86559351408E-05 1.88905979306E-05 1.91282124154E-05 1.93688157231E-05
1.96124454483E-05 1.98591396589E-05 2.01089369012E-05 2.03618762067E-05
2.06179970976E-05 2.08773395934E-05 2.11399442169E-05 2.14058520007E-05
2.16751044935E-05 2.19477437664E-05 2.22238124201E-05 2.25033535908E-05
2.27864109574E-05 2.30730287483E-05 2.33632517482E-05 2.36571253050E-05
2.39546953371E-05 2.42560083405E-05 2.45611113961E-05 2.48700521767E-05
2.51828789552E-05 2.54996406115E-05 2.58203866401E-05 2.61451671585E-05
2.64740329142E-05 2.68070352934E-05 2.71442263283E-05 2.74856587059E-05
2.78313857758E-05 2.81814615584E-05 2.85359407541E-05 2.88948787510E-05
2.92583316339E-05 2.96263561933E-05 2.99990099337E-05 3.03763510833E-05
3.07584386024E-05 3.11453321931E-05 3.15370923084E-05 3.19337801618E-05
3.23354577367E-05 3.27421877960E-05 3.31540338925E-05 3.35710603779E-05
3.39933324137E-05 3.44209159809E-05 3.48538778904E-05 3.52922857936E-05
3.57362081928E-05 3.61857144519E-05 3.66408748073E-05 3.71017603791E-05
3.75684431816E-05 3.80409961353E-05 3.85194930777E-05 3.90040087751E-05
3.94946189343E-05 3.99914002144E-05 4.04944302387E-05 4.10037876069E-05
4.15195519075E-05 4.20418037298E-05 4.25706246772E-05 4.31060973792E-05
4.36483055049E-05 4.41973337756E-05 4.47532679785E-05 4.53161949798E-05
4.58862027383E-05 4.64633803193E-05 4.70478179082E-05 4.76396068252E-05
4.82388395387E-05 4.88456096806E-05 4.94600120603E-05 5.00821426800E-05
5.07120987492E-05 5.13499787005E-05 5.19958822043E-05 5.26499101849E-05
5.33121648361E-05 5.39827496371E-05 5.46617693686E-05 5.53493301297E-05
5.60455393536E-05 5.67505058251E-05 5.74643396973E-05 5.81871525091E-05
5.89190572021E-05 5.96601681386E-05 6.04106011195E-05 6.11704734025E-05
6.19399037198E-05 6.27190122976E-05 6.35079208740E-05 6.43067527185E-05
6.51156326512E-05 6.59346870624E-05 6.67640439320E-05 6.76038328499E-05
6.84541850360E-05 6.93152333606E-05 7.01871123657E-05 7.10699582854E-05
7.19639090676E-05 7.28691043952E-05 7.37856857084E-05 7.47137962263E-05
7.56535809698E-05 7.66051867836E-05 7.75687623599E-05 7.85444582611E-05
7.95324269434E-05 8.05328227809E-05 8.15458020895E-05 8.25715231512E-05
8.36101462392E-05 8.46618336427E-05 8.57267496923E-05 8.68050607856E-05
8.78969354134E-05 8.90025441860E-05 9.01220598596E-05 9.12556573635E-05
9.24035138277E-05 9.35658086098E-05 9.47427233241E-05 9.59344418689E-05
9.71411504562E-05 9.83630376399E-05 9.96002943462E-05 1.00853113903E-04
1.02121692068E-04 1.03406227066E-04 1.04706919610E-04 1.06023972942E-04
1.07357592857E-04 1.08707987742E-04 1.10075368603E-04 1.11459949101E-04
1.12861945585E-04 1.14281577125E-04 1.15719065548E-04 1.17174635469E-04
1.18648514331E-04 1.20140932436E-04 1.21652122984E-04 1.23182322108E-04
1.24731768913E-04 1.26300705511E-04 1.27889377057E-04 1.29498031793E-04
1.31126921083E-04 1.32776299453E-04 1.34446424630E-04 1.36137557584E-04
1.37849962568E-04 1.39583907158E-04 1.41339662296E-04 1.43117502335E-04
1.44917705075E-04 1.46740551814E-04 1.48586327387E-04 1.50455320213E-04
1.52347822339E-04 1.54264129485E-04 1.56204541092E-04 1.58169360368E-04
1.60158894335E-04 1.62173453876E-04 1.64213353788E-04 1.66278912825E-04
1.68370453753E-04 1.70488303396E-04 1.72632792693E-04 1.74804256743E-04
1.77003034863E-04 1.79229470636E-04 1.81483911970E-04 1.83766711149E-04
1.86078224887E-04 1.88418814388E-04 1.90788845399E-04 1.93188688268E-04
1.95618718004E-04 1.98079314331E-04 2.00570861751E-04 2.03093749606E-04
2.05648372132E-04 2.08235128529E-04 2.10854423014E-04 2.13506664896E-04
2.16192268627E-04 2.18911653878E-04 2.21665245597E-04 2.24453474081E-04
2.27276775038E-04 2.30135589658E-04 2.33030364685E-04 2.35961552480E-04
2.38929611096E-04 2.41935004351E-04 2.44978201897E-04 2.48059679295E-04
2.51179918090E-04 2.54339405886E-04 2.57538636421E-04 2.60778109646E-04
2.64058331803E-04 2.67379815501E-04 2.70743079803E-04 2.74148650300E-04
2.77597059197E-04 2.81088845397E-04 2.84624554580E-04 2.88204739298E-04
2.91829959050E-04 2.95500780380E-04 2.99217776957E-04 3.02981529672E-04
3.06792626724E-04 3.10651663713E-04 3.14559243735E-04 3.18515977475E-04
3.22522483303E-04 3.26579387370E-04 3.30687323708E-04 3.34846934326E-04
3.39058869314E-04 3.43323786944E-04 3.47642353769E-04 3.52015244734E-04
3.56443143276E-04 3.60926741435E-04 3.65466739959E-04 3.70063848419E-04
3.74718785311E-04 3.79432278179E-04 3.84205063723E-04 3.89037887912E-04
3.93931506110E-04 3.98886683185E-04 4.03904193633E-04 4.08984821699E-04
4.14129361500E-04 4.19338617151E-04 4.24613402885E-04 4.29954543189E-04
4.35362872927E-04 4.40839237473E-04 4.46384492844E-04 4.51999505834E-04
4.57685154149E-04 4.63442326546E-04 4.69271922971E-04 4.75174854699E-04
4.81152044483E-04 4.87204426691E-04 4.93332947457E-04 4.99538564830E-04
5.05822248919E-04 5.12184982053E-04 5.18627758930E-04 5.25151586774E-04
5.31757485493E-04 5.38446487841E-04 5.45219639579E-04 5.52077999637E-04
5.59022640284E-04 5.66054647294E-04 5.73175120119E-04 5.80385172058E-04
5.87685930436E-04 5.95078536778E-04 6.02564146991E-04 6.10143931542E-04
6.17819075647E-04 6.25590779454E-04 6.33460258233E-04 6.41428742567E-04
6.49497478545E-04 6.57667727958E-04 6.65940768501E-04 6.74317893967E-04
6.82800414460E-04 6.91389656592E-04 7.00086963701E-04 7.08893696053E-04
7.17811231066E-04 7.26840963520E-04 7.35984305780E-04 7.45242688019E-04
7.54617558441E-04 7.64110383514E-04 7.73722648196E-04 7.83455856174E-04
7.93311530098E-04 8.03291211825E-04 8.13396462658E-04 8.23628863597E-04
8.33990015588E-04 8.44481539772E-04 8.55105077748E-04 8.65862291828E-04
8.76754865301E-04 8.87784502702E-04 8.98952930077E-04 9.10261895260E-04
9.21713168151E-04 9.33308540993E-04 9.45049828659E-04 9.56938868938E-04
9.68977522828E-04 9.81167674830E-04 9.93511233251E-04 1.00601013050E-03
1.01866632340E-03 1.03148179351E-03 1.04445854741E-03 1.05759861706E-03
1.07090406008E-03 1.08437696012E-03 1.09801942716E-03 1.11183359787E-03
1.12582163593E-03 1.13998573240E-03 1.15432810604E-03 1.16885100369E-03
1.18355670060E-03 1.19844750085E-03 1.21352573765E-03 1.22879377376E-03
1.24425400184E-03 1.25990884487E-03 1.27576075651E-03 1.29181222149E-03
1.30806575602E-03 1.32452390822E-03 1.34118925848E-03 1.35806441991E-03
1.37515203874E-03 1.39245479477E-03 1.40997540180E-03 1.42771660805E-03
1.44568119659E-03 1.46387198586E-03 1.48229183004E-03 1.50094361958E-03
1.51983028162E-03 1.53895478051E-03 1.55832011825E-03 1.57792933501E-03
1.59778550960E-03 1.61789176000E-03 1.63825124384E-03 1.65886715893E-03
1.67974274380E-03 1.70088127820E-03 1.72228608363E-03 1.74396052395E-03
1.76590800584E-03 1.78813197945E-03 1.81063593890E-03 1.83342342289E-03
1.85649801528E-03 1.87986334568E-03 1.90352309005E-03 1.92748097131E-03
1.95174075997E-03 1.97630627472E-03 2.00118138312E-03 2.02637000221E-03
2.05187609916E-03 2.07770369197E-03 2.10385685009E-03 2.13033969516E-03
2.15715640167E-03 2.18431119765E-03 2.21180836544E-03 2.23965224235E-03
2.26784722144E-03 2.29639775223E-03 2.32530834150E-03 2.35458355403E-03
2.38422801338E-03 2.41424640268E-03 2.44464346545E-03 2.47542400641E-03
2.50659289230E-03 2.53815505271E-03 2.57011548099E-03 2.60247923502E-03
2.63525143819E-03 2.66843728024E-03 2.70204201817E-03 2.73607097716E-03
2.77052955155E-03 2.80542320572E-03 2.84075747513E-03 2.87653796723E-03
2.91277036253E-03 2.94946041555E-03 2.98661395589E-03 3.02423688925E-03
3.06233519854E-03 3.10091494489E-03 3.13998226882E-03 3.17954339131E-03
3.21960461494E-03 3.26017232508E-03 3.30125299103E-03 3.34285316723E-03
3.38497949445E-03 3.42763870106E-03 3.47083760427E-03 3.51458311140E-03
3.55888222121E-03 3.60374202517E-03 3.64916970886E-03 3.69517255331E-03
3.74175793640E-03 3.78893333430E-03 3.83670632286E-03 3.88508457916E-03
3.93407588293E-03 3.98368811812E-03 4.03392927446E-03 4.08480744900E-03
4.13633084777E-03 4.18850778737E-03 4.24134669670E-03 4.29485611861E-03
4.34904471167E-03 4.40392125195E-03 4.45949463479E-03 4.51577387665E-03
4.57276811700E-03 4.63048662023E-03 4.68893877759E-03 4.74813410918E-03
4.80808226601E-03 4.86879303202E-03 4.93027632623E-03 4.99254220488E-03
5.05560086364E-03 5.11946263986E-03 5.18413801486E-03 5.24963761624E-03
5.31597222034E-03 5.38315275461E-03 5.45119030018E-03 5.52009609432E-03
5.58988153312E-03 5.66055817414E-03 5.73213773908E-03 5.80463211661E-03
5.87805336522E-03 5.95241371607E-03 6.02772557603E-03 6.10400153069E-03
6.18125434744E-03 6.25949697871E-03 6.33874256521E-03 6.41900443922E-03
6.50029612806E-03 6.58263135754E-03 6.66602405557E-03 6.75048835579E-03
6.83603860134E-03 6.92268934867E-03 7.01045537154E-03 7.09935166498E-03
7.18939344946E-03 7.28059617513E-03 7.37297552613E-03 7.46654742508E-03
7.56132803760E-03 7.65733377704E-03 7.75458130923E-03 7.85308755745E-03
7.95286970745E-03 8.05394521265E-03 8.15633179948E-03 8.26004747277E-03
8.36511052147E-03 8.47153952431E-03 8.57935335574E-03 8.68857119205E-03
8.79921251753E-03 8.91129713094E-03 9.02484515205E-03 9.13987702845E-03
9.25641354247E-03 9.37447581831E-03 9.49408532947E-03 9.61526390620E-03
9.73803374336E-03 9.86241740833E-03 9.98843784930E-03 1.01161184037E-02
1.02454828068E-02 1.03765552009E-02 1.05093601444E-02 1.06439226210E-02
1.07802680501E-02 1.09184222963E-02 1.10584116798E-02 1.12002629874E-02
1.13440034832E-02 1.14896609199E-02 1.16372635505E-02 1.17868401401E-02
1.19384199788E-02 1.20920328938E-02 1.22477092627E-02 1.24054800273E-02
1.25653767072E-02 1.27274314144E-02 1.28916768677E-02 1.30581464087E-02
1.32268740168E-02 1.33978943258E-02 1.35712426405E-02 1.37469549544E-02
1.39250679667E-02 1.41056191014E-02 1.42886465259E-02 1.44741891707E-02
1.46622867494E-02 1.48529797799E-02 1.50463096054E-02 1.52423184167E-02
1.54410492755E-02 1.56425461375E-02 1.58468538770E-02 1.60540183121E-02
1.62640862307E-02 1.64771054171E-02 1.66931246800E-02 1.69121938809E-02
1.71343639636E-02 1.73596869850E-02 1.75882161462E-02 1.78200058250E-02
1.80551116099E-02 1.82935903343E-02 1.85355001127E-02 1.87809003774E-02
1.90298519167E-02 1.92824169146E-02 1.95386589914E-02 1.97986432456E-02
2.00624362980E-02 2.03301063356E-02 2.06017231591E-02 2.08773582300E-02
2.11570847205E-02 2.14409775643E-02 2.17291135100E-02 2.20215711751E-02
2.23184311023E-02 2.26197758184E-02 2.29256898936E-02 2.32362600042E-02
2.35515749963E-02 2.38717259523E-02 2.41968062595E-02 2.45269116804E-02
2.48621404258E-02 2.52025932303E-02 2.55483734300E-02 2.58995870430E-02
2.62563428525E-02 2.66187524921E-02 2.69869305347E-02 2.73609945837E-02
2.77410653672E-02 2.81272668357E-02 2.85197262624E-02 2.89185743466E-02
2.93239453215E-02 2.97359770642E-02 3.01548112095E-02 3.05805932683E-02
3.10134727480E-02 3.14536032786E-02 3.19011427413E-02 3.23562534017E-02
3.28191020476E-02 3.32898601300E-02 3.37687039096E-02 3.42558146071E-02
3.47513785585E-02 3.52555873749E-02 3.57686381069E-02 3.62907334151E-02
3.68220817442E-02 3.73628975033E-02 3.79134012515E-02 3.84738198881E-02
3.90443868499E-02 3.96253423128E-02 4.02169333996E-02 4.08194143945E-02
4.14330469626E-02 4.20581003764E-02 4.26948517478E-02 4.33435862675E-02
4.40045974500E-02 4.46781873858E-02 4.53646669998E-02 4.60643563174E-02
4.67775847363E-02 4.75046913063E-02 4.82460250153E-02 4.90019450837E-02
4.97728212641E-02 5.05590341500E-02 5.13609754909E-02 5.21790485146E-02
5.30136682570E-02 5.38652618996E-02 5.47342691131E-02 5.56211424096E-02
5.65263475011E-02 5.74503636652E-02 5.83936841181E-02 5.93568163938E-02
6.03402827309E-02 6.13446204652E-02 6.23703824287E-02 6.34181373549E-02
6.44884702897E-02 6.55819830077E-02 6.66992944337E-02 6.78410410686E-02
6.90078774198E-02 7.02004764350E-02 7.14195299393E-02 7.26657490749E-02
7.39398647423E-02 7.52426280427E-02 7.65748107207E-02 7.79372056062E-02
7.93306270548E-02 8.07559113850E-02 8.22139173126E-02 8.37055263785E-02
8.52316433713E-02 8.67931967411E-02 8.83911390042E-02 9.00264471365E-02
9.17001229536E-02 9.34131934763E-02 9.51667112787E-02 9.69617548169E-02
9.87994287362E-02 1.00680864154E-01 1.02607218913E-01 1.04579677814E-01
1.06599452797E-01 1.08667783109E-01 1.10785935411E-01 1.12955203859E-01
1.15176910119E-01 1.17452403350E-01 1.19783060114E-01 1.22170284236E-01
1.24615506592E-01 1.27120184829E-01 1.29685803009E-01 1.32313871167E-01
1.35005924785E-01 1.37763524168E-01 1.40588253722E-01 1.43481721119E-01
1.46445556353E-01 1.49481410664E-01 1.52590955341E-01 1.55775880375E-01
1.59037892971E-01 1.62378715905E-01 1.65800085704E-01 1.69303750660E-01
1.72891468657E-01 1.76565004797E-01 1.80326128824E-01 1.84176612329E-01
1.88118225725E-01 1.92152734990E-01 1.96281898144E-01 2.00507461483E-01
2.04831155518E-01 2.09254690642E-01 2.13779752494E-01 2.18407997009E-01
2.23141045151E-01 2.27980477306E-01 2.32927827335E-01 2.37984576264E-01
2.43152145610E-01 2.48431890325E-01 2.53825091350E-01 2.59332947778E-01
2.64956568602E-01 2.70696964053E-01 2.76555036515E-01 2.82531571022E-01
2.88627225315E-01 2.94842519478E-01 3.01177825136E-01 3.07633354231E-01
3.14209147368E-01 3.20905061749E-01 3.27720758697E-01 3.34655690788E-01
3.41709088607E-01 3.48879947141E-01 3.56167011855E-01 3.63568764446E-01
3.71083408345E-01 3.78708853978E-01 3.86442703848E-01 3.94282237481E-01
4.02224396294E-01 4.10265768448E-01 4.18402573757E-01 4.26630648738E-01
4.34945431874E-01 4.43341949193E-01 4.51814800271E-01 4.60358144755E-01
4.68965689539E-01 4.77630676720E-01 4.86345872472E-01 4.95103556978E-01
5.03895515596E-01 5.12713031408E-01 5.21546879340E-01 5.30387322028E-01
5.39224107635E-01 5.48046469810E-01 5.56843129996E-01 5.65602302308E-01
5.74311701199E-01 5.82958552117E-01 5.91529605406E-01 6.00011153646E-01
6.08389052660E-01 6.16648746412E-01 6.24775295982E-01 6.32753412826E-01
6.40567496495E-01 6.48201676968E-01 6.55639861733E-01 6.62865787732E-01
6.69863078225E-01 6.76615304615E-01 6.83106053217E-01 6.89318996906E-01
6.95237971504E-01 7.00847056730E-01 7.06130661439E-01 7.11073612795E-01
7.15661248949E-01 7.19879514681E-01 7.23715059373E-01 7.27155336561E-01
7.30188704192E-01 7.32804524608E-01 7.34993263120E-01 7.36746583939E-01
7.38057442052E-01 7.38920169537E-01 7.39330554656E-01 7.39285911927E-01
7.38785141278E-01 7.37828774242E-01 7.36419005089E-01 7.34559704669E-01
7.32256414723E-01 7.29516320362E-01 7.26348198423E-01 7.22762339472E-01
7.18770441289E-01 7.14385471838E-01 7.09621499900E-01 7.04493491850E-01
6.99017073374E-01 6.93208255351E-01 6.87083123643E-01 6.80657493130E-01
6.73946527020E-01 6.66964323258E-01 6.59723470757E-01 6.52234579170E-01
6.44505786998E-01 6.36542254007E-01 6.28345645210E-01 6.19916465464E-01
6.11263773981E-01 6.02399273734E-01 5.93334832941E-01 5.84082462883E-01
5.74654295657E-01 5.65062561886E-01 5.55319568448E-01 5.45437676239E-01
5.35429278024E-01 5.25299801157E-01 5.15068518551E-01 5.04747785185E-01
4.94349900331E-01 4.83887086235E-01 4.73371467066E-01 4.62815048155E-01
4.52229695553E-01 4.41627115942E-01 4.31018836934E-01 4.20416187793E-01
4.09830280633E-01 3.99271992120E-01 3.88751945747E-01 3.78280494728E-01
3.67867705556E-01 3.57523342301E-01 3.47256851719E-01 3.37077349229E-01
3.26993605806E-01 3.17014035877E-01 3.07146686272E-01 2.97399226299E-01
2.87778938982E-01 2.78292713524E-01 2.68947039027E-01 2.59747999500E-01
2.50701270181E-01 2.41812115181E-01 2.33085386451E-01 2.24525524065E-01
2.16136557785E-01 2.07922109898E-01 1.99885399263E-01 1.92029246530E-01
1.84356080464E-01 1.76867945323E-01 1.69566509192E-01 1.62453073229E-01
1.55528581722E-01 1.48793632875E-01 1.42248490253E-01 1.35893094793E-01
1.29727077297E-01 1.23749771331E-01 1.17960226449E-01 1.12357221667E-01
1.06939279108E-01 1.01704677759E-01 9.66514672715E-02 9.17774817444E-02
8.70803534322E-02 8.25575263363E-02 7.82062696263E-02 7.40236908552E-02
7.00067489324E-02 6.61522668250E-02 6.24569439609E-02 5.89173683150E-02
5.55300281608E-02 5.22913234773E-02 4.91975770015E-02 4.62450449239E-02
4.34299272250E-02 4.07483776536E-02 3.81965133526E-02 3.57704241348E-02
3.34661814172E-02 3.12798468196E-02 2.92074804346E-02 2.72451487753E-02
2.53889324070E-02 2.36349332663E-02 2.19792816722E-02 2.04181430289E-02
1.89477242216E-02 1.75642797030E-02 1.62641172672E-02 1.50436035065E-02
1.38991689449E-02 1.28273128435E-02 1.18246076684E-02 1.08877032162E-02
1.00133303894E-02 9.19830461615E-03 8.43952890823E-03 7.73399655469E-03
7.07879344780E-03 6.47110004096E-03 5.90819293978E-03 5.38744612935E-03
4.90633184307E-03 4.46242108006E-03 4.05338378052E-03 3.67698867013E-03
3.33110278637E-03 3.01369070159E-03 2.72281345857E-03 2.45662723644E-03
2.21338176506E-03 1.99141850762E-03 1.78916863132E-03 1.60515078701E-03
1.43796871833E-03 1.28630872159E-03 1.14893697708E-03 1.02469677236E-03
9.12505637628E-04 8.11352412753E-04 7.20294264548E-04 6.38453672388E-04
5.65015399054E-04 4.99223462788E-04 4.40378125441E-04 3.87832910437E-04
3.40991663160E-04 2.99305665125E-04 2.62270812143E-04 2.29424865510E-04
2.00344784037E-04 1.74644143653E-04 1.51970650180E-04 1.32003749809E-04
1.14452340827E-04 9.90525891656E-05 8.55658494578E-05 7.37766924553E-05
6.34910388976E-05 5.45343992200E-05 4.67502178635E-05 3.99983203776E-05
3.41534610181E-05 2.91039681051E-05 2.47504840403E-05 2.10047965705E-05
1.77887576351E-05 1.50332859391E-05 1.26774492423E-05 1.06676222601E-05
8.95671601186E-06 7.50347443485E-06 6.27183409947E-06 5.23034290177E-06
4.35163372393E-06 3.61197096378E-06 2.99099522784E-06 2.47090918528E-06
2.03635995215E-06 1.67415625652E-06 1.37299192245E-06 1.12320056535E-06
9.16538558033E-07 7.45993529123E-07 6.05615852138E-07 4.90370774816E-07
3.96009023090E-07 3.18953892085E-07 2.56203006139E-07 2.05243091566E-07
1.63976258826E-07 1.30656434929E-07 1.03832006172E-07 8.22774851648E-08
6.50059248827E-08 5.12072026375E-08 4.02160255275E-08 3.14876927683E-08
2.45776036324E-08 1.91239875647E-08 1.48333968492E-08 1.14685597138E-08
8.83824338413E-09 6.78882272375E-09 5.19729114161E-09 3.96548681554E-09
3.01533936134E-09 2.28497026238E-09 1.72550503258E-09 1.29847656482E-09
9.73717754042E-10 7.27657587789E-10 5.41948758470E-10 4.02366740095E-10
2.97930436986E-10 2.20203183479E-10 1.62740266330E-10 1.19805178290E-10
8.78504695197E-11 6.41621691447E-11 4.66722454246E-11 3.38112353584E-11
2.43929187334E-11 1.75244463271E-11 1.25366004306E-11 8.92990937297E-12
6.33319211344E-12 4.47180519580E-12 3.14342898428E-12 2.19968579660E-12
1.53224854714E-12 1.06239103142E-12 7.33163622072E-13 5.03562245602E-13
3.44203466635E-13 2.34132067707E-13 1.58476025133E-13 1.06732415766E-13
7.15207338131E-14 4.76807245627E-14 3.16228534133E-14 2.08630739278E-14
1.36913390654E-14 8.93665380024E-15 5.80144191405E-15 3.74540879325E-15
2.40455463149E-15 1.53501180598E-15 9.74315381132E-16 6.14846767851E-16
3.85728797406E-16 2.40554232476E-16 1.49117030224E-16 9.18738503235E-17
5.62566320372E-17 3.42325278102E-17 2.06991975008E-17 1.24360592246E-17
7.42321076186E-18 4.40194993380E-18 2.59302568618E-18 1.51719224756E-18
8.81677367386E-19 5.08834786785E-19 2.91611195815E-19 1.65940994739E-19
9.37533074904E-20 5.25852267395E-20 2.92782749729E-20 1.61804888770E-20
8.87486070804E-21 4.83074401652E-21 2.60920005482E-21 1.39829687153E-21
7.43442340921E-22 3.92109896585E-22 2.05133733881E-22 1.06436539747E-22
5.47676166778E-23 2.79441469721E-23 1.41366239377E-23 7.08992630106E-24
3.52477703676E-24 1.73687132815E-24 8.48205837427E-25 4.10471892149E-25
1.96817842807E-25 9.34962272713E-26 4.39968258339E-26 2.05066475127E-26
9.46589808473E-27 4.32683103243E-27 1.95823790379E-27 8.77392973346E-28
3.89135748334E-28 1.70816881702E-28 7.42039179684E-29 3.18957095185E-29
1.35640493443E-29 5.70610383244E-30 2.37423669075E-30 9.76972771010E-31
3.97515741765E-31 1.59910942358E-31 6.35904348490E-32 2.49937929228E-32
9.70812828231E-33 3.72595165783E-33 1.41277137414E-33 5.29143281699E-34
1.95737641085E-34 7.15001854870E-35 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
0.00000000000E+00
3P 1 2.00 Wavefunction
1.32508292500E-09 1.35862755896E-09 1.39302137937E-09 1.42828588349E-09
1.46444311278E-09 1.50151566669E-09 1.53952671677E-09 1.57850002117E-09
1.61845993947E-09 1.65943144791E-09 1.70144015503E-09 1.74451231764E-09
1.78867485723E-09 1.83395537684E-09 1.88038217826E-09 1.92798427975E-09
1.97679143418E-09 2.02683414761E-09 2.07814369837E-09 2.13075215658E-09
2.18469240426E-09 2.23999815581E-09 2.29670397912E-09 2.35484531719E-09
2.41445851025E-09 2.47558081847E-09 2.53825044529E-09 2.60250656127E-09
2.66838932857E-09 2.73593992607E-09 2.80520057509E-09 2.87621456578E-09
2.94902628422E-09 3.02368124008E-09 3.10022609515E-09 3.17870869245E-09
3.25917808617E-09 3.34168457229E-09 3.42627972005E-09 3.51301640418E-09
3.60194883793E-09 3.69313260695E-09 3.78662470408E-09 3.88248356492E-09
3.98076910439E-09 4.08154275413E-09 4.18486750096E-09 4.29080792622E-09
4.39943024612E-09 4.51080235314E-09 4.62499385848E-09 4.74207613555E-09
4.86212236457E-09 4.98520757836E-09 5.11140870917E-09 5.24080463683E-09
5.37347623800E-09 5.50950643675E-09 5.64898025638E-09 5.79198487258E-09
5.93860966788E-09 6.08894628755E-09 6.24308869687E-09 6.40113323987E-09
6.56317869954E-09 6.72932635956E-09 6.89968006763E-09 7.07434630036E-09
7.25343422984E-09 7.43705579184E-09 7.62532575584E-09 7.81836179667E-09
8.01628456816E-09 8.21921777848E-09 8.42728826749E-09 8.64062608603E-09
8.85936457717E-09 9.08364045959E-09 9.31359391303E-09 9.54936866588E-09
9.79111208503E-09 1.00389752680E-08 1.02931131373E-08 1.05536845375E-08
1.08208523341E-08 1.10947835156E-08 1.13756492981E-08 1.16636252318E-08
1.19588913109E-08 1.22616320865E-08 1.25720367813E-08 1.28902994084E-08
1.32166188923E-08 1.35511991933E-08 1.38942494350E-08 1.42459840349E-08
1.46066228387E-08 1.49763912573E-08 1.53555204081E-08 1.57442472590E-08
1.61428147771E-08 1.65514720800E-08 1.69704745919E-08 1.74000842029E-08
1.78405694330E-08 1.82922055999E-08 1.87552749909E-08 1.92300670394E-08
1.97168785059E-08 2.02160136634E-08 2.07277844877E-08 2.12525108522E-08
2.17905207279E-08 2.23421503886E-08 2.29077446208E-08 2.34876569392E-08
2.40822498080E-08 2.46918948670E-08 2.53169731643E-08 2.59578753942E-08
2.66150021414E-08 2.72887641316E-08 2.79795824879E-08 2.86878889944E-08
2.94141263656E-08 3.01587485236E-08 3.09222208815E-08 3.17050206343E-08
3.25076370574E-08 3.33305718123E-08 3.41743392598E-08 3.50394667823E-08
3.59264951126E-08 3.68359786722E-08 3.77684859180E-08 3.87245996974E-08
3.97049176128E-08 4.07100523946E-08 4.17406322850E-08 4.27973014298E-08
4.38807202819E-08 4.49915660131E-08 4.61305329384E-08 4.72983329491E-08
4.84956959583E-08 4.97233703569E-08 5.09821234814E-08 5.22727420935E-08
5.35960328719E-08 5.49528229164E-08 5.63439602651E-08 5.77703144242E-08
5.92327769113E-08 6.07322618134E-08 6.22697063572E-08 6.38460714958E-08
6.54623425087E-08 6.71195296181E-08 6.88186686198E-08 7.05608215311E-08
7.23470772544E-08 7.41785522577E-08 7.60563912727E-08 7.79817680098E-08
7.99558858924E-08 8.19799788085E-08 8.40553118822E-08 8.61831822642E-08
8.83649199430E-08 9.06018885757E-08 9.28954863408E-08 9.52471468115E-08
9.76583398524E-08 1.00130572538E-07 1.02665390094E-07 1.05264376864E-07
1.07929157300E-07 1.10661396976E-07 1.13462803631E-07 1.16335128236E-07
1.19280166088E-07 1.22299757931E-07 1.25395791109E-07 1.28570200743E-07
1.31824970942E-07 1.35162136046E-07 1.38583781890E-07 1.42092047115E-07
1.45689124502E-07 1.49377262341E-07 1.53158765838E-07 1.57035998557E-07
1.61011383895E-07 1.65087406597E-07 1.69266614311E-07 1.73551619179E-07
1.77945099467E-07 1.82449801245E-07 1.87068540098E-07 1.91804202890E-07
1.96659749564E-07 2.01638214996E-07 2.06742710888E-07 2.11976427718E-07
2.17342636731E-07 2.22844691981E-07 2.28486032433E-07 2.34270184110E-07
2.40200762296E-07 2.46281473795E-07 2.52516119252E-07 2.58908595524E-07
2.65462898117E-07 2.72183123685E-07 2.79073472589E-07 2.86138251523E-07
2.93381876204E-07 3.00808874136E-07 3.08423887434E-07 3.16231675733E-07
3.24237119154E-07 3.32445221363E-07 3.40861112692E-07 3.49490053349E-07
3.58337436704E-07 3.67408792663E-07 3.76709791120E-07 3.86246245505E-07
3.96024116413E-07 4.06049515335E-07 4.16328708474E-07 4.26868120663E-07
4.37674339381E-07 4.48754118869E-07 4.60114384353E-07 4.71762236372E-07
4.83704955215E-07 4.95950005476E-07 5.08505040712E-07 5.21377908233E-07
5.34576654005E-07 5.48109527678E-07 5.61984987743E-07 5.76211706819E-07
5.90798577073E-07 6.05754715781E-07 6.21089471020E-07 6.36812427519E-07
6.52933412643E-07 6.69462502539E-07 6.86410028433E-07 7.03786583088E-07
7.21603027423E-07 7.39870497306E-07 7.58600410506E-07 7.77804473839E-07
7.97494690479E-07 8.17683367461E-07 8.38383123377E-07 8.59606896258E-07
8.81367951665E-07 9.03679890977E-07 9.26556659896E-07 9.50012557161E-07
9.74062243483E-07 9.98720750715E-07 1.02400349124E-06 1.04992626762E-06
1.07650528243E-06 1.10375714846E-06 1.13169889902E-06 1.16034799863E-06
1.18972235394E-06 1.21984032490E-06 1.25072073624E-06 1.28238288925E-06
1.31484657382E-06 1.34813208085E-06 1.38226021489E-06 1.41725230717E-06
1.45313022890E-06 1.48991640500E-06 1.52763382805E-06 1.56630607271E-06
1.60595731042E-06 1.64661232454E-06 1.68829652583E-06 1.73103596830E-06
1.77485736554E-06 1.81978810741E-06 1.86585627713E-06 1.91309066886E-06
1.96152080568E-06 2.01117695808E-06 2.06209016282E-06 2.11429224238E-06
2.16781582482E-06 2.22269436421E-06 2.27896216148E-06 2.33665438594E-06
2.39580709716E-06 2.45645726763E-06 2.51864280575E-06 2.58240257962E-06
2.64777644126E-06 2.71480525158E-06 2.78353090589E-06 2.85399636006E-06
2.92624565743E-06 3.00032395630E-06 3.07627755814E-06 3.15415393659E-06
3.23400176706E-06 3.31587095720E-06 3.39981267810E-06 3.48587939624E-06
3.57412490631E-06 3.66460436483E-06 3.75737432459E-06 3.85249277008E-06
3.95001915363E-06 4.05001443266E-06 4.15254110772E-06 4.25766326158E-06
4.36544659930E-06 4.47595848925E-06 4.58926800529E-06 4.70544596986E-06
4.82456499831E-06 4.94669954429E-06 5.07192594621E-06 5.20032247507E-06
5.33196938330E-06 5.46694895491E-06 5.60534555701E-06 5.74724569246E-06
5.89273805397E-06 6.04191357953E-06 6.19486550927E-06 6.35168944371E-06
6.51248340354E-06 6.67734789087E-06 6.84638595204E-06 7.01970324209E-06
7.19740809071E-06 7.37961157000E-06 7.56642756393E-06 7.75797283943E-06
7.95436711949E-06 8.15573315787E-06 8.36219681593E-06 8.57388714126E-06
8.79093644833E-06 9.01348040122E-06 9.24165809837E-06 9.47561215961E-06
9.71548881520E-06 9.96143799733E-06 1.02136134338E-05 1.04721727439E-05
1.07372775376E-05 1.10090935155E-05 1.12877905735E-05 1.15735429082E-05
1.18665291262E-05 1.21669323555E-05 1.24749403604E-05 1.27907456580E-05
1.31145456397E-05 1.34465426935E-05 1.37869443312E-05 1.41359633179E-05
1.44938178047E-05 1.48607314658E-05 1.52369336373E-05 1.56226594615E-05
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1.76165863510E-03 1.80626833083E-03 1.85200798611E-03 1.89890623894E-03
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6.46877476801E-03 6.63269326062E-03 6.80076904061E-03 6.97310769965E-03
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1.06715584030E-02 1.09421096216E-02 1.12195278487E-02 1.15039876522E-02
1.17956680416E-02 1.20947525805E-02 1.24014295023E-02 1.27158918278E-02
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3.55184913112E-02 3.64197338088E-02 3.73438139079E-02 3.82913045953E-02
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1.06520544908E-01 1.09184885828E-01 1.11913235339E-01 1.14706917160E-01
1.17567265777E-01 1.20495625143E-01 1.23493347242E-01 1.26561790515E-01
1.29702318149E-01 1.32916296198E-01 1.36205091551E-01 1.39570069725E-01
1.43012592472E-01 1.46534015195E-01 1.50135684168E-01 1.53818933535E-01
1.57585082090E-01 1.61435429827E-01 1.65371254242E-01 1.69393806379E-01
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2.75558709105E-01 2.81682670036E-01 2.87901197250E-01 2.94212912322E-01
3.00616208777E-01 3.07109240332E-01 3.13689909069E-01 3.20355853602E-01
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3.54862150119E-01 3.61973943504E-01 3.69146142016E-01 3.76373873572E-01
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1.01409955607E-01 9.71120296679E-02 9.29326339619E-02 8.88715036554E-02
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5.75397355544E-02 5.46202598803E-02 5.18083129471E-02 4.91022605974E-02
4.65003739655E-02 4.40008342975E-02 4.16017380999E-02 3.93011025824E-02
3.70968713607E-02 3.49869203808E-02 3.29690640249E-02 3.10410613610E-02
2.92006224927E-02 2.74454149726E-02 2.57730702380E-02 2.41811900323E-02
2.26673527759E-02 2.12291198520E-02 1.98640417750E-02 1.85696642136E-02
1.73435338391E-02 1.61832039757E-02 1.50862400310E-02 1.40502246870E-02
1.30727628341E-02 1.21514862367E-02 1.12840579159E-02 1.04681762420E-02
9.70157873035E-03 8.98204553486E-03 8.30740263801E-03 7.67552473655E-03
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5.08693504095E-03 4.67003193177E-03 4.28256066425E-03 3.92285426253E-03
3.58930750035E-03 3.28037706527E-03 2.99458150664E-03 2.73050098022E-03
2.48677680261E-03 2.26211082865E-03 2.05526466540E-03 1.86505873584E-03
1.69037120586E-03 1.53013678744E-03 1.38334543127E-03 1.24904092117E-03
1.12631938275E-03 1.01432771824E-03 9.12261978923E-04 8.19365686056E-04
7.34928110935E-04 6.58282523849E-04 5.88804421313E-04 5.25909739645E-04
4.69053066072E-04 4.17728378133E-04 3.71487312349E-04 3.29888530375E-04
2.92520370171E-04 2.59002034239E-04 2.28981815715E-04 2.02135381136E-04
1.78164111689E-04 1.56793504564E-04 1.37771635761E-04 1.20867685367E-04
1.05870526037E-04 9.25873751735E-05 8.08425110167E-05 7.04760526576E-05
6.13428037802E-05 5.33111597849E-05 4.62608710193E-05 4.00724655475E-05
3.46492495486E-05 2.99052367029E-05 2.57629924892E-05 2.21529161654E-05
1.90125684921E-05 1.62860437614E-05 1.39233845870E-05 1.18800378269E-05
1.01163499432E-05 8.59710004802E-06 7.29106885156E-06 6.17064170128E-06
5.21144389593E-06 4.39200645873E-06 3.69346057077E-06 3.09925888987E-06
2.59492201460E-06 2.16780839645E-06 1.80690605255E-06 1.50264448754E-06
1.24672529426E-06 1.03196996817E-06 8.52183538898E-07 7.02032693153E-07
5.76937135696E-07 4.72973008227E-07 3.86787259533E-07 3.15521933240E-07
2.56747411563E-07 2.08403724216E-07 1.68749100720E-07 1.36315011442E-07
1.09867007821E-07 8.83707351997E-08 7.09625526981E-08 5.69242538362E-08
4.56614396445E-08 3.65228187790E-08 2.91290172810E-08 2.31642615750E-08
1.83664913138E-08 1.45188718530E-08 1.14425312449E-08 8.99036492125E-09
7.04176813767E-09 5.49817182260E-09 4.27927173200E-09 3.31985381376E-09
2.56713048116E-09 1.97851314875E-09 1.51975595966E-09 1.16341420234E-09
8.87568546363E-10 6.74772994155E-10 5.11190418247E-10 3.85884802534E-10
2.90243897148E-10 2.17509995156E-10 1.62400005952E-10 1.20798992353E-10
8.95139094619E-11 6.60764827264E-11 4.85860355175E-11 3.55846643601E-11
2.59584999145E-11 1.88599175358E-11 1.36465026547E-11 9.83335991299E-12
7.05600436959E-12 5.04160869666E-12 3.58681999068E-12 2.54071910564E-12
1.79178760150E-12 1.25798389104E-12 8.79220661494E-13 6.11688351615E-13
4.23591279110E-13 2.91959711593E-13 2.00277554212E-13 1.36725357854E-13
9.28852954010E-14 6.27912767309E-14 4.22356434918E-14 2.82656539682E-14
1.88196439965E-14 1.24654564908E-14 8.21336286009E-15 5.38295981067E-15
3.50896852623E-15 2.27492222780E-15 1.46673801612E-15 9.40388366996E-16
5.99515015482E-16 3.80014376194E-16 2.39483596134E-16 1.50036022273E-16
9.34387850674E-17 5.78413118696E-17 3.55873317155E-17 2.17603398970E-17
1.32225456503E-17 7.98379538651E-18 4.78976254860E-18 2.85491864458E-18
1.69049199973E-18 9.94342835104E-19 5.80933454250E-19 3.37090830943E-19
1.94249740768E-19 1.11155020468E-19 6.31559889927E-20 3.56268999209E-20
1.99517176046E-20 1.10912766622E-20 6.11986037189E-21 3.35134732806E-21
1.82126872318E-21 9.82117559768E-22 5.25466999998E-22 2.78918343435E-22
1.46863868121E-22 7.67034950017E-23 3.97313339103E-23 2.04091011806E-23
1.03954123772E-23
3P 1 0.00 Wavefunction
1.30664920902E-09 1.33972719124E-09 1.37364254656E-09 1.40841647320E-09
1.44407070597E-09 1.48062752995E-09 1.51810979434E-09 1.55654092677E-09
1.59594494794E-09 1.63634648667E-09 1.67777079521E-09 1.72024376512E-09
1.76379194339E-09 1.80844254903E-09 1.85422349014E-09 1.90116338130E-09
1.94929156145E-09 1.99863811229E-09 2.04923387702E-09 2.10111047962E-09
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espresso-5.1/clib/ 0000755 0001750 0001750 00000000000 12341373043 012213 5 ustar mba mba espresso-5.1/clib/indici.c 0000644 0001750 0001750 00000007251 12341373034 013623 0 ustar mba mba /*
Copyright (C) 2002 FPMD group
This file is distributed under the terms of the
GNU General Public License. See the file `License'
in the root directory of the present distribution,
or http://www.gnu.org/copyleft/gpl.txt .
*/
#include
#include
#include "c_defs.h"
#define MAX_INDEX 32768
struct Index { unsigned char i[8]; } ;
static struct Index * P_Index;
static int * P_IndexIndex;
static struct Index * LN;
static int * IG;
static int LN_SIZE;
int IndexCmp( struct Index * A, struct Index * B)
{
int i;
for(i = 7; i>=0 ; i--) {
if(A->i[i] > B->i[i] ) {
return +1;
}
else if(A->i[i] < B->i[i]) {
return -1;
}
}
return 0;
}
int index_comp(unsigned i,unsigned j)
{
int cmp;
cmp = IndexCmp(P_Index + i, P_Index + j);
if ( cmp > 0 ) return 1;
else if ( cmp == 0 ) return 0;
return -1;
}
int index_swap(unsigned i,unsigned j)
{
static struct Index tmp;
static int itmp;
tmp = P_Index[j] ;
P_Index[j] = P_Index[i] ;
P_Index[i] = tmp ;
itmp = P_IndexIndex[j] ;
P_IndexIndex[j] = P_IndexIndex[i] ;
P_IndexIndex[i] = itmp ;
return 1;
}
int IndexSort(struct Index * A, int * IndexIndex, int n)
{
void Qsort(unsigned n,int (*comp)(),int (*swap)());
P_Index = A;
P_IndexIndex = IndexIndex;
Qsort((unsigned)n,index_comp,index_swap);
return 1;
}
int IndexSet( struct Index * A, int I1, int I2, int I3 )
{
unsigned int himask = 0xFF00;
unsigned int lomask = 0x00FF;
if(abs(I1)>=MAX_INDEX || abs(I2)>=MAX_INDEX || abs(I3)>=MAX_INDEX ) {
return -1;
}
if(I1<0) I1 += MAX_INDEX;
if(I2<0) I2 += MAX_INDEX;
if(I3<0) I3 += MAX_INDEX;
A->i[7] = (unsigned char ) 0;
A->i[6] = (unsigned char ) 0;
A->i[5] = (unsigned char ) ((himask & (unsigned int) I1)>>8);
A->i[4] = (unsigned char ) ( lomask & (unsigned int) I1);
A->i[3] = (unsigned char ) ((himask & (unsigned int) I2)>>8);
A->i[2] = (unsigned char ) ( lomask & (unsigned int) I2);
A->i[1] = (unsigned char ) ((himask & (unsigned int) I3)>>8);
A->i[0] = (unsigned char ) ( lomask & (unsigned int) I3);
return 0;
}
int IndexShow(struct Index A)
{
int i;
for(i=7;i>=0;i--) printf("%2x",A.i[i]);
printf("\n");
return 0;
}
int IndexFind(struct Index * A, int n, struct Index * B)
{
int lb, ub, i, cmp;
lb = 0;
ub = n-1;
i = lb;
while(lb<(ub-1)) {
i = lb + (ub - lb)/2;
cmp = IndexCmp(B,&A[i]);
if(cmp>0) {
lb = i;
} else if(cmp<0) {
ub = i;
} else {
ub = lb = i;
}
}
if(lb LN_SIZE) {
exit(*ig);
}
IndexSet( &LN[*ig-1], *IRI1, *IRI2, *IRI3 );
IG[*ig-1] = *ig;
}
int F77_FUNC_(ln_activate,LN_ACTIVATE)()
{
IndexSort(LN,IG,LN_SIZE);
return 0;
}
int F77_FUNC_(ln_ind,LN_IND)(int * IRI1, int * IRI2, int * IRI3)
{
static struct Index B;
static int ib;
IndexSet(&B,*IRI1,*IRI2,*IRI3);
ib = IndexFind(LN,LN_SIZE,&B);
if(ib>=0) return IG[ib];
return -1;
}
espresso-5.1/clib/md5.h 0000644 0001750 0001750 00000006506 12341373034 013060 0 ustar mba mba /*
Copyright (C) 1999, 2002 Aladdin Enterprises. All rights reserved.
This software is provided 'as-is', without any express or implied
warranty. In no event will the authors be held liable for any damages
arising from the use of this software.
Permission is granted to anyone to use this software for any purpose,
including commercial applications, and to alter it and redistribute it
freely, subject to the following restrictions:
1. The origin of this software must not be misrepresented; you must not
claim that you wrote the original software. If you use this software
in a product, an acknowledgment in the product documentation would be
appreciated but is not required.
2. Altered source versions must be plainly marked as such, and must not be
misrepresented as being the original software.
3. This notice may not be removed or altered from any source distribution.
L. Peter Deutsch
ghost@aladdin.com
*/
/* $Id: md5.h,v 1.1 2010-08-13 10:50:08 degironc Exp $ */
/*
Independent implementation of MD5 (RFC 1321).
This code implements the MD5 Algorithm defined in RFC 1321, whose
text is available at
http://www.ietf.org/rfc/rfc1321.txt
The code is derived from the text of the RFC, including the test suite
(section A.5) but excluding the rest of Appendix A. It does not include
any code or documentation that is identified in the RFC as being
copyrighted.
The original and principal author of md5.h is L. Peter Deutsch
. Other authors are noted in the change history
that follows (in reverse chronological order):
2002-04-13 lpd Removed support for non-ANSI compilers; removed
references to Ghostscript; clarified derivation from RFC 1321;
now handles byte order either statically or dynamically.
1999-11-04 lpd Edited comments slightly for automatic TOC extraction.
1999-10-18 lpd Fixed typo in header comment (ansi2knr rather than md5);
added conditionalization for C++ compilation from Martin
Purschke .
1999-05-03 lpd Original version.
*/
#ifndef md5_INCLUDED
# define md5_INCLUDED
/*
* This package supports both compile-time and run-time determination of CPU
* byte order. If ARCH_IS_BIG_ENDIAN is defined as 0, the code will be
* compiled to run only on little-endian CPUs; if ARCH_IS_BIG_ENDIAN is
* defined as non-zero, the code will be compiled to run only on big-endian
* CPUs; if ARCH_IS_BIG_ENDIAN is not defined, the code will be compiled to
* run on either big- or little-endian CPUs, but will run slightly less
* efficiently on either one than if ARCH_IS_BIG_ENDIAN is defined.
*/
typedef unsigned char md5_byte_t; /* 8-bit byte */
typedef unsigned int md5_word_t; /* 32-bit word */
/* Define the state of the MD5 Algorithm. */
typedef struct md5_state_s {
md5_word_t count[2]; /* message length in bits, lsw first */
md5_word_t abcd[4]; /* digest buffer */
md5_byte_t buf[64]; /* accumulate block */
} md5_state_t;
#ifdef __cplusplus
extern "C"
{
#endif
/* Initialize the algorithm. */
void md5_init(md5_state_t *pms);
/* Append a string to the message. */
void md5_append(md5_state_t *pms, const md5_byte_t *data, int nbytes);
/* Finish the message and return the digest. */
void md5_finish(md5_state_t *pms, md5_byte_t digest[16]);
#ifdef __cplusplus
} /* end extern "C" */
#endif
#endif /* md5_INCLUDED */
espresso-5.1/clib/ptrace.c 0000644 0001750 0001750 00000001156 12341373034 013640 0 ustar mba mba #include "c_defs.h"
/*
Print the stack trace
*/
#ifdef __PTRACE
#include
#include
#endif
#include
void F77_FUNC(ptrace,PTRACE)(int *kilobytes)
{
#ifdef __PTRACE
void *array[12];
size_t size;
char **strings;
size_t i;
size = backtrace (array, 12);
strings = backtrace_symbols (array, size);
printf ("Obtained %zd stack frames.\n", size);
printf ("Use 'addr2line -e /where/is/code.x 0x12345' to get the source line number\n");
for (i = 0; i < size; i++)
printf ("%s\n", strings[i]);
free (strings);
#else
printf ("No stack trace available.\n");
#endif
}
espresso-5.1/clib/customize_signals.c 0000644 0001750 0001750 00000001121 12341373034 016114 0 ustar mba mba
#ifdef __TRAP_SIGUSR1
#include
#include
#include
int init_signal(int signum, void (*new_handler)(int))
{
static struct sigaction action;
action.sa_handler = new_handler;
// Don't block anything.
// Not sure if it's the correct behavior (or even if there is one)
sigemptyset(&action.sa_mask);
// This will probably make MPI happy
action.sa_flags = SA_RESTART;
return sigaction(signum, &action, NULL);
}
int init_signal_USR1(void (*new_handler)(int))
{
return init_signal(SIGUSR1, new_handler);
}
#else
void dummy ( ) { }
#endif
espresso-5.1/clib/md5_from_file.c 0000644 0001750 0001750 00000003353 12341373034 015072 0 ustar mba mba /*
Copyright (C) 2011-2013 Quantum ESPRESSO group
This file is distributed under the terms of the
GNU General Public License. See the file `License'
in the root directory of the present distribution,
or http://www.gnu.org/copyleft/gpl.txt .
------------------------------------------------------
*/
#include
#include
#include
#include "c_defs.h"
#include "md5.h"
#define MAX_BUF 1024
static void fatal ( const char * msg )
{
fprintf( stderr , "fatal: %s" , *msg ? msg : "Oops!" ) ;
exit( -1 ) ;
} /* fatal */
static void * xcmalloc ( size_t size )
{
register void * ptr = malloc( size ) ;
if ( ptr == NULL )
fatal( "md5_from_file: virtual memory exhausted" ) ;
else
memset( ptr , 0 , size ) ;
return ptr ;
} /* xcmalloc */
char *readFile( FILE *file )
{
char *out;
unsigned long fileLen;
if (!file)
{
exit(1);
}
fseek(file, 0, SEEK_END);
fileLen=ftell(file);
fseek(file, 0, SEEK_SET);
out=(char *)xcmalloc(fileLen+1);
if (!out)
{
fprintf(stderr, "Memory error!");
fclose(file);
exit(1);
}
fread(out, fileLen, 1, file);
return out;
}
void get_md5(const char *file, char *md5, int err)
{
FILE *fp;
char *data;
int i;
md5_state_t state;
md5_byte_t digest[16];
if(file==NULL) {
err = 1;
return;
}
fp=fopen(file,"rb");
if(fp==NULL) {
err = 2;
return;
}
data=readFile(fp);
if(data==NULL) {
err = 3;
return;
}
md5_init(&state);
md5_append(&state,(const md5_byte_t *)data,strlen(data));
md5_finish(&state,digest);
for(i=0;i<16;i++){
snprintf(md5+i*2,sizeof(md5),"%02x",digest[i]);
}
fclose(fp);
free(data);
err = 0;
return;
}
espresso-5.1/clib/md5.c 0000644 0001750 0001750 00000030424 12341373034 013047 0 ustar mba mba /*
Copyright (C) 1999, 2000, 2002 Aladdin Enterprises. All rights reserved.
This software is provided 'as-is', without any express or implied
warranty. In no event will the authors be held liable for any damages
arising from the use of this software.
Permission is granted to anyone to use this software for any purpose,
including commercial applications, and to alter it and redistribute it
freely, subject to the following restrictions:
1. The origin of this software must not be misrepresented; you must not
claim that you wrote the original software. If you use this software
in a product, an acknowledgment in the product documentation would be
appreciated but is not required.
2. Altered source versions must be plainly marked as such, and must not be
misrepresented as being the original software.
3. This notice may not be removed or altered from any source distribution.
L. Peter Deutsch
ghost@aladdin.com
*/
/* $Id: md5.c,v 1.1 2010-08-13 10:50:08 degironc Exp $ */
/*
Independent implementation of MD5 (RFC 1321).
This code implements the MD5 Algorithm defined in RFC 1321, whose
text is available at
http://www.ietf.org/rfc/rfc1321.txt
The code is derived from the text of the RFC, including the test suite
(section A.5) but excluding the rest of Appendix A. It does not include
any code or documentation that is identified in the RFC as being
copyrighted.
The original and principal author of md5.c is L. Peter Deutsch
. Other authors are noted in the change history
that follows (in reverse chronological order):
2002-04-13 lpd Clarified derivation from RFC 1321; now handles byte order
either statically or dynamically; added missing #include
in library.
2002-03-11 lpd Corrected argument list for main(), and added int return
type, in test program and T value program.
2002-02-21 lpd Added missing #include in test program.
2000-07-03 lpd Patched to eliminate warnings about "constant is
unsigned in ANSI C, signed in traditional"; made test program
self-checking.
1999-11-04 lpd Edited comments slightly for automatic TOC extraction.
1999-10-18 lpd Fixed typo in header comment (ansi2knr rather than md5).
1999-05-03 lpd Original version.
*/
#include "md5.h"
#include
#include
#include
#include
#include
#include
#include
#undef BYTE_ORDER /* 1 = big-endian, -1 = little-endian, 0 = unknown */
#ifdef ARCH_IS_BIG_ENDIAN
# define BYTE_ORDER (ARCH_IS_BIG_ENDIAN ? 1 : -1)
#else
# define BYTE_ORDER 0
#endif
#define T_MASK ((md5_word_t)~0)
#define T1 /* 0xd76aa478 */ (T_MASK ^ 0x28955b87)
#define T2 /* 0xe8c7b756 */ (T_MASK ^ 0x173848a9)
#define T3 0x242070db
#define T4 /* 0xc1bdceee */ (T_MASK ^ 0x3e423111)
#define T5 /* 0xf57c0faf */ (T_MASK ^ 0x0a83f050)
#define T6 0x4787c62a
#define T7 /* 0xa8304613 */ (T_MASK ^ 0x57cfb9ec)
#define T8 /* 0xfd469501 */ (T_MASK ^ 0x02b96afe)
#define T9 0x698098d8
#define T10 /* 0x8b44f7af */ (T_MASK ^ 0x74bb0850)
#define T11 /* 0xffff5bb1 */ (T_MASK ^ 0x0000a44e)
#define T12 /* 0x895cd7be */ (T_MASK ^ 0x76a32841)
#define T13 0x6b901122
#define T14 /* 0xfd987193 */ (T_MASK ^ 0x02678e6c)
#define T15 /* 0xa679438e */ (T_MASK ^ 0x5986bc71)
#define T16 0x49b40821
#define T17 /* 0xf61e2562 */ (T_MASK ^ 0x09e1da9d)
#define T18 /* 0xc040b340 */ (T_MASK ^ 0x3fbf4cbf)
#define T19 0x265e5a51
#define T20 /* 0xe9b6c7aa */ (T_MASK ^ 0x16493855)
#define T21 /* 0xd62f105d */ (T_MASK ^ 0x29d0efa2)
#define T22 0x02441453
#define T23 /* 0xd8a1e681 */ (T_MASK ^ 0x275e197e)
#define T24 /* 0xe7d3fbc8 */ (T_MASK ^ 0x182c0437)
#define T25 0x21e1cde6
#define T26 /* 0xc33707d6 */ (T_MASK ^ 0x3cc8f829)
#define T27 /* 0xf4d50d87 */ (T_MASK ^ 0x0b2af278)
#define T28 0x455a14ed
#define T29 /* 0xa9e3e905 */ (T_MASK ^ 0x561c16fa)
#define T30 /* 0xfcefa3f8 */ (T_MASK ^ 0x03105c07)
#define T31 0x676f02d9
#define T32 /* 0x8d2a4c8a */ (T_MASK ^ 0x72d5b375)
#define T33 /* 0xfffa3942 */ (T_MASK ^ 0x0005c6bd)
#define T34 /* 0x8771f681 */ (T_MASK ^ 0x788e097e)
#define T35 0x6d9d6122
#define T36 /* 0xfde5380c */ (T_MASK ^ 0x021ac7f3)
#define T37 /* 0xa4beea44 */ (T_MASK ^ 0x5b4115bb)
#define T38 0x4bdecfa9
#define T39 /* 0xf6bb4b60 */ (T_MASK ^ 0x0944b49f)
#define T40 /* 0xbebfbc70 */ (T_MASK ^ 0x4140438f)
#define T41 0x289b7ec6
#define T42 /* 0xeaa127fa */ (T_MASK ^ 0x155ed805)
#define T43 /* 0xd4ef3085 */ (T_MASK ^ 0x2b10cf7a)
#define T44 0x04881d05
#define T45 /* 0xd9d4d039 */ (T_MASK ^ 0x262b2fc6)
#define T46 /* 0xe6db99e5 */ (T_MASK ^ 0x1924661a)
#define T47 0x1fa27cf8
#define T48 /* 0xc4ac5665 */ (T_MASK ^ 0x3b53a99a)
#define T49 /* 0xf4292244 */ (T_MASK ^ 0x0bd6ddbb)
#define T50 0x432aff97
#define T51 /* 0xab9423a7 */ (T_MASK ^ 0x546bdc58)
#define T52 /* 0xfc93a039 */ (T_MASK ^ 0x036c5fc6)
#define T53 0x655b59c3
#define T54 /* 0x8f0ccc92 */ (T_MASK ^ 0x70f3336d)
#define T55 /* 0xffeff47d */ (T_MASK ^ 0x00100b82)
#define T56 /* 0x85845dd1 */ (T_MASK ^ 0x7a7ba22e)
#define T57 0x6fa87e4f
#define T58 /* 0xfe2ce6e0 */ (T_MASK ^ 0x01d3191f)
#define T59 /* 0xa3014314 */ (T_MASK ^ 0x5cfebceb)
#define T60 0x4e0811a1
#define T61 /* 0xf7537e82 */ (T_MASK ^ 0x08ac817d)
#define T62 /* 0xbd3af235 */ (T_MASK ^ 0x42c50dca)
#define T63 0x2ad7d2bb
#define T64 /* 0xeb86d391 */ (T_MASK ^ 0x14792c6e)
static void
md5_process(md5_state_t *pms, const md5_byte_t *data /*[64]*/)
{
md5_word_t
a = pms->abcd[0], b = pms->abcd[1],
c = pms->abcd[2], d = pms->abcd[3];
md5_word_t t;
#if BYTE_ORDER > 0
/* Define storage only for big-endian CPUs. */
md5_word_t X[16];
#else
/* Define storage for little-endian or both types of CPUs. */
md5_word_t xbuf[16];
const md5_word_t *X;
#endif
{
#if BYTE_ORDER == 0
/*
* Determine dynamically whether this is a big-endian or
* little-endian machine, since we can use a more efficient
* algorithm on the latter.
*/
static const int w = 1;
if (*((const md5_byte_t *)&w)) /* dynamic little-endian */
#endif
#if BYTE_ORDER <= 0 /* little-endian */
{
/*
* On little-endian machines, we can process properly aligned
* data without copying it.
*/
if (!((data - (const md5_byte_t *)0) & 3)) {
/* data are properly aligned */
X = (const md5_word_t *)data;
} else {
/* not aligned */
memcpy(xbuf, data, 64);
X = xbuf;
}
}
#endif
#if BYTE_ORDER == 0
else /* dynamic big-endian */
#endif
#if BYTE_ORDER >= 0 /* big-endian */
{
/*
* On big-endian machines, we must arrange the bytes in the
* right order.
*/
const md5_byte_t *xp = data;
int i;
# if BYTE_ORDER == 0
X = xbuf; /* (dynamic only) */
# else
# define xbuf X /* (static only) */
# endif
for (i = 0; i < 16; ++i, xp += 4)
xbuf[i] = xp[0] + (xp[1] << 8) + (xp[2] << 16) + (xp[3] << 24);
}
#endif
}
#define ROTATE_LEFT(x, n) (((x) << (n)) | ((x) >> (32 - (n))))
/* Round 1. */
/* Let [abcd k s i] denote the operation
a = b + ((a + F(b,c,d) + X[k] + T[i]) <<< s). */
#define F(x, y, z) (((x) & (y)) | (~(x) & (z)))
#define SET(a, b, c, d, k, s, Ti)\
t = a + F(b,c,d) + X[k] + Ti;\
a = ROTATE_LEFT(t, s) + b
/* Do the following 16 operations. */
SET(a, b, c, d, 0, 7, T1);
SET(d, a, b, c, 1, 12, T2);
SET(c, d, a, b, 2, 17, T3);
SET(b, c, d, a, 3, 22, T4);
SET(a, b, c, d, 4, 7, T5);
SET(d, a, b, c, 5, 12, T6);
SET(c, d, a, b, 6, 17, T7);
SET(b, c, d, a, 7, 22, T8);
SET(a, b, c, d, 8, 7, T9);
SET(d, a, b, c, 9, 12, T10);
SET(c, d, a, b, 10, 17, T11);
SET(b, c, d, a, 11, 22, T12);
SET(a, b, c, d, 12, 7, T13);
SET(d, a, b, c, 13, 12, T14);
SET(c, d, a, b, 14, 17, T15);
SET(b, c, d, a, 15, 22, T16);
#undef SET
/* Round 2. */
/* Let [abcd k s i] denote the operation
a = b + ((a + G(b,c,d) + X[k] + T[i]) <<< s). */
#define G(x, y, z) (((x) & (z)) | ((y) & ~(z)))
#define SET(a, b, c, d, k, s, Ti)\
t = a + G(b,c,d) + X[k] + Ti;\
a = ROTATE_LEFT(t, s) + b
/* Do the following 16 operations. */
SET(a, b, c, d, 1, 5, T17);
SET(d, a, b, c, 6, 9, T18);
SET(c, d, a, b, 11, 14, T19);
SET(b, c, d, a, 0, 20, T20);
SET(a, b, c, d, 5, 5, T21);
SET(d, a, b, c, 10, 9, T22);
SET(c, d, a, b, 15, 14, T23);
SET(b, c, d, a, 4, 20, T24);
SET(a, b, c, d, 9, 5, T25);
SET(d, a, b, c, 14, 9, T26);
SET(c, d, a, b, 3, 14, T27);
SET(b, c, d, a, 8, 20, T28);
SET(a, b, c, d, 13, 5, T29);
SET(d, a, b, c, 2, 9, T30);
SET(c, d, a, b, 7, 14, T31);
SET(b, c, d, a, 12, 20, T32);
#undef SET
/* Round 3. */
/* Let [abcd k s t] denote the operation
a = b + ((a + H(b,c,d) + X[k] + T[i]) <<< s). */
#define H(x, y, z) ((x) ^ (y) ^ (z))
#define SET(a, b, c, d, k, s, Ti)\
t = a + H(b,c,d) + X[k] + Ti;\
a = ROTATE_LEFT(t, s) + b
/* Do the following 16 operations. */
SET(a, b, c, d, 5, 4, T33);
SET(d, a, b, c, 8, 11, T34);
SET(c, d, a, b, 11, 16, T35);
SET(b, c, d, a, 14, 23, T36);
SET(a, b, c, d, 1, 4, T37);
SET(d, a, b, c, 4, 11, T38);
SET(c, d, a, b, 7, 16, T39);
SET(b, c, d, a, 10, 23, T40);
SET(a, b, c, d, 13, 4, T41);
SET(d, a, b, c, 0, 11, T42);
SET(c, d, a, b, 3, 16, T43);
SET(b, c, d, a, 6, 23, T44);
SET(a, b, c, d, 9, 4, T45);
SET(d, a, b, c, 12, 11, T46);
SET(c, d, a, b, 15, 16, T47);
SET(b, c, d, a, 2, 23, T48);
#undef SET
/* Round 4. */
/* Let [abcd k s t] denote the operation
a = b + ((a + I(b,c,d) + X[k] + T[i]) <<< s). */
#define I(x, y, z) ((y) ^ ((x) | ~(z)))
#define SET(a, b, c, d, k, s, Ti)\
t = a + I(b,c,d) + X[k] + Ti;\
a = ROTATE_LEFT(t, s) + b
/* Do the following 16 operations. */
SET(a, b, c, d, 0, 6, T49);
SET(d, a, b, c, 7, 10, T50);
SET(c, d, a, b, 14, 15, T51);
SET(b, c, d, a, 5, 21, T52);
SET(a, b, c, d, 12, 6, T53);
SET(d, a, b, c, 3, 10, T54);
SET(c, d, a, b, 10, 15, T55);
SET(b, c, d, a, 1, 21, T56);
SET(a, b, c, d, 8, 6, T57);
SET(d, a, b, c, 15, 10, T58);
SET(c, d, a, b, 6, 15, T59);
SET(b, c, d, a, 13, 21, T60);
SET(a, b, c, d, 4, 6, T61);
SET(d, a, b, c, 11, 10, T62);
SET(c, d, a, b, 2, 15, T63);
SET(b, c, d, a, 9, 21, T64);
#undef SET
/* Then perform the following additions. (That is increment each
of the four registers by the value it had before this block
was started.) */
pms->abcd[0] += a;
pms->abcd[1] += b;
pms->abcd[2] += c;
pms->abcd[3] += d;
}
void
md5_init(md5_state_t *pms)
{
pms->count[0] = pms->count[1] = 0;
pms->abcd[0] = 0x67452301;
pms->abcd[1] = /*0xefcdab89*/ T_MASK ^ 0x10325476;
pms->abcd[2] = /*0x98badcfe*/ T_MASK ^ 0x67452301;
pms->abcd[3] = 0x10325476;
}
void
md5_append(md5_state_t *pms, const md5_byte_t *data, int nbytes)
{
const md5_byte_t *p = data;
int left = nbytes;
int offset = (pms->count[0] >> 3) & 63;
md5_word_t nbits = (md5_word_t)(nbytes << 3);
if (nbytes <= 0)
return;
/* Update the message length. */
pms->count[1] += nbytes >> 29;
pms->count[0] += nbits;
if (pms->count[0] < nbits)
pms->count[1]++;
/* Process an initial partial block. */
if (offset) {
int copy = (offset + nbytes > 64 ? 64 - offset : nbytes);
memcpy(pms->buf + offset, p, copy);
if (offset + copy < 64)
return;
p += copy;
left -= copy;
md5_process(pms, pms->buf);
}
/* Process full blocks. */
for (; left >= 64; p += 64, left -= 64)
md5_process(pms, p);
/* Process a final partial block. */
if (left)
memcpy(pms->buf, p, left);
}
void
md5_finish(md5_state_t *pms, md5_byte_t digest[16])
{
static const md5_byte_t pad[64] = {
0x80, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0
};
md5_byte_t data[8];
int i;
/* Save the length before padding. */
for (i = 0; i < 8; ++i)
data[i] = (md5_byte_t)(pms->count[i >> 2] >> ((i & 3) << 3));
/* Pad to 56 bytes mod 64. */
md5_append(pms, pad, ((55 - (pms->count[0] >> 3)) & 63) + 1);
/* Append the length. */
md5_append(pms, data, 8);
for (i = 0; i < 16; ++i)
digest[i] = (md5_byte_t)(pms->abcd[i >> 2] >> ((i & 3) << 3));
}
espresso-5.1/clib/eval_infix.c 0000644 0001750 0001750 00000045732 12341373034 014516 0 ustar mba mba /* Copyright (C) 2008 by www.guidealgoritmi.it
Author: Vincenzo Lo Cicero.
e-mail: vincenzolocicero@guidealgoritmi.it
http://www.guidealgoritmi.it
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 2 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, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/
/*
This version of EvalInfix includes a wrapper to allow calls from
fortran code (written by Lorenzo Paulatto, 2008).
An example F90 program follows:
PROGRAM use_ex
implicit none
character(len=256) :: expr
integer :: ierr
real(8) :: result
real(8),external :: eval_infix
expr = "3 * 3"
result = eval_infix(ierr, expr)
if (ierr == 0) then
write(*,*) result, expr
else
stop
endif
END PROGRAM
*/
#include
#include
#include
#include
#include
#include "c_defs.h"
/* #pragma warning( disable : 4996 ) */
#define MAXOP 100 /* dimensione massima di un operando o operatore */
#define MAXSTACK 100 /* dimensione massima dello stack */
typedef int BOOL;
#ifndef FALSE
#define FALSE 0
#endif
#ifndef TRUE
#define TRUE 1
#endif
typedef enum tagTokenType
{
EOL, UNKNOWN, VALUE, OPAREN, CPAREN, EXP, UPLUS, UMINUS, MULT, DIV, PLUS, MINUS
}TokenTypeEnum;
typedef struct tagToken
{
TokenTypeEnum Type;
char str[54];
double Value;
}Token;
struct Precedence
{
int inputSymbol;
int topOfStack;
} PREC_TABLE [ ] =
{
{ 0, -1 }, {-1, -1}, { 0, 0 }, /* EOL, UNKNOWN, VALUE */
{ 100, 0 }, { 0, 99 }, /* OPAREN, CPAREN */
{ 6, 5 }, {6, 5}, {6, 5}, /* EXP, UPLUS, UMINUS */
{ 3, 4 }, { 3, 4 }, /* MULT, DIV */
{ 1, 2 }, { 1, 2 } /* PLUS, MINUS */
};
int nNextPos = 0;
TokenTypeEnum PreviousTokenType = EOL;
int sp_op = 0;
Token stack_op[MAXSTACK]; /* stack degli operatori */
/* Operazioni sullo stack degli operatori */
void push_op(Token, char *);
Token pop_op(char *);
Token top_op(char *);
BOOL is_empty_op();
int sp_val = 0;
double stack_val[MAXSTACK]; /* stack degli operandi */
/* Operazioni sullo stack degli operandi */
void push_val(double, char *);
double pop_val(char *);
double top_val(char *);
BOOL is_empty_val();
TokenTypeEnum GetNextToken(const char *str, Token *token, BOOL bIsInfix);
double BinaryOperation(double left, double right, char op, char *strError);
/*BOOL InfixToPostfix(const char *strInfix, char *strPostfix, char *strError);
double EvalPostfix(const char *strExpression, char *strError); */
double EvalInfix(const char *strExpression, char *strError);
/* inserisce un elemento nello stack degli operatori */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
void push_op(Token Tok, char *strError)
{
strcpy(strError, "");
if (sp_op < MAXSTACK)
stack_op[sp_op++] = Tok;
else
sprintf(strError, "Error: operators stack is full, cannot add more elements %c\n", Tok.str[0]);
}
/* Estrae e ritorna un elemento dallo stack degli operatori */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
Token pop_op(char *strError)
{
Token tok_temp;
strcpy(strError, "");
if (sp_op > 0)
return stack_op[--sp_op];
else
{
sprintf(strError, "Error: missing operator\n");
strcpy(tok_temp.str, "");
tok_temp.Type = UNKNOWN;
return tok_temp;
}
}
/* Ritorna il valore in cima allo stack degli operatori senza estrarlo */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
Token top_op(char *strError)
{
Token tok_temp;
strcpy(strError, "");
if (sp_op >= 0)
return stack_op[sp_op - 1];
else
{
sprintf(strError, "Error: missing operator\n");
strcpy(tok_temp.str, "");
tok_temp.Type = UNKNOWN;
return tok_temp;
}
}
/* Ritorna un valore diverso da zero se lo stack degli operatori è vuoto */
BOOL is_empty_op()
{
if ( sp_op > 0 )
return FALSE;
else
return TRUE;
}
/* Inserisce un elemento nello stack degli operandi */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
void push_val(double c, char *strError)
{
strcpy(strError, "");
if (sp_val < MAXSTACK)
stack_val[sp_val++] = c;
else
sprintf(strError, "Error: values stack is full: cannot add more elements %g\n", c);
}
/* Estrae e ritorna un elemento dallo stack degli operandi */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
double pop_val(char *strError)
{
strcpy(strError, "");
if (sp_val > 0)
return stack_val[--sp_val];
else
{
sprintf(strError, "Error: missing operand\n");
return 0;
}
}
/* ritorna il valore in cima allo stack degli operandi senza estrarlo */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
double top_val(char *strError)
{
strcpy(strError, "");
if (sp_val > 0)
return stack_val[sp_val - 1];
else
{
sprintf(strError, "Error top: values stack is empty\n");
return 0;
}
}
/* ritorna un valore diverso da zero se lo stack degli operandi è vuoto */
BOOL is_empty_val()
{
if ( sp_val > 0 )
return FALSE;
else
return TRUE;
}
/* ritorna un valore diverso da zero per "e", "E", "d o "D", o se il carattere prima lo era */
BOOL is_scientific(char strChar)
{
static BOOL was_scientific = FALSE;
if (was_scientific)
{
was_scientific = FALSE;
return TRUE;
}
else if (strChar == 'e' || strChar == 'E'||
strChar == 'd' || strChar == 'D')
{
was_scientific = TRUE;
return TRUE;
}
else if ( isdigit(strChar) ){
was_scientific = FALSE;
return TRUE;
}
else
{
was_scientific = FALSE;
return FALSE;
}
}
/* Analizzatore lessicale */
TokenTypeEnum GetNextToken(const char *str, Token *token, BOOL bIsInfix)
{
int i;
char strToken[MAXOP];
while ( 1 )
{
while ( str[nNextPos++] == ' ' )
;
--nNextPos;
if ( str[nNextPos] == '\0' )
{
token->Type = EOL;
strcpy(token->str, "\n");
nNextPos = 0;
PreviousTokenType = EOL;
return EOL;
}
else if ( is_scientific(str[nNextPos]) )
{
i = 0;
while ( is_scientific(strToken[i++] = str[nNextPos++]) )
if (strToken[i-1] == 'd' || strToken[i-1] == 'D') strToken[i-1] = 'e';
if ( str[nNextPos - 1] == '.' )
{
while ( is_scientific(strToken[i++] = str[nNextPos++]) )
if (strToken[i-1] == 'd' || strToken[i-1] == 'D') strToken[i-1] = 'e';
strToken[i - 1] = '\0';
--nNextPos;
token->Type = VALUE;
strcpy(token->str, strToken);
token->Value = atof(strToken);
return VALUE;
}
else
{
strToken[i - 1] = '\0';
--nNextPos;
token->Type = VALUE;
strcpy(token->str, strToken);
token->Value = atof(strToken);
return VALUE;
}
}
else if ( str[nNextPos] == '.' )
{
i = 0;
strToken[i++] = str[nNextPos++];
while ( is_scientific(strToken[i++] = str[nNextPos++]) )
if (strToken[i-1] == 'd' || strToken[i-1] == 'D') strToken[i-1] = 'e';
strToken[i - 1] = '\0';
--nNextPos;
token->Type = VALUE;
strcpy(token->str, strToken);
token->Value = atof(strToken);
return VALUE;
}
else if ( str[nNextPos] == '(' )
{
token->Type = OPAREN;
strcpy(token->str, "(");
++nNextPos;
return OPAREN;
}
else if ( str[nNextPos] == ')' )
{
token->Type = CPAREN;
strcpy(token->str, ")");
++nNextPos;
return CPAREN;
}
else if ( str[nNextPos] == '+' )
{
strcpy(token->str, "+");
++nNextPos;
if ( !bIsInfix )
{
token->Type = PLUS;
return PLUS;
}
else
{
if ( PreviousTokenType == CPAREN || PreviousTokenType == VALUE )
{
token->Type = PLUS;
return PLUS;
}
else
{
token->Type = UPLUS;
return UPLUS;
}
}
}
else if ( str[nNextPos] == '-' )
{
strcpy(token->str, "-");
++nNextPos;
if ( !bIsInfix )
{
token->Type = MINUS;
return MINUS;
}
else
{
if ( PreviousTokenType == CPAREN || PreviousTokenType == VALUE )
{
token->Type = MINUS;
return MINUS;
}
else
{
token->Type = UMINUS;
return UMINUS;
}
}
}
else if ( str[nNextPos] == '~' )
{
strcpy(token->str, "~");
++nNextPos;
if ( !bIsInfix )
{
token->Type = UMINUS;
return UMINUS;
}
else
{
token->Type = UNKNOWN;
return UNKNOWN;
}
}
else if ( str[nNextPos] == '*' )
{
token->Type = MULT;
strcpy(token->str, "*");
++nNextPos;
return MULT;
}
else if ( str[nNextPos] == '/' )
{
token->Type = DIV;
strcpy(token->str, "/");
++nNextPos;
return DIV;
}
else if ( str[nNextPos] == '^' )
{
token->Type = EXP;
strcpy(token->str, "^");
++nNextPos;
return EXP;
}
else
{
token->Type = UNKNOWN;
token->str[0] = str[nNextPos];
token->str[1] = '\0';
++nNextPos;
return UNKNOWN;
}
}
return EOL;
}
/* Ritorna il risultato di un'operazione binaria */
/* In caso di errore viene riportato un messaggio nel parametro strError */
/* In assenza di errori, il parametro strError è impostato ala stringa vuota = "" */
double BinaryOperation(double left, double right, char op, char* strError)
{
strcpy(strError, "");
switch ( op )
{
case '-':
return left - right;
case '+':
return left + right;
case '*':
return left * right;
case '/':
if ( right == 0 )
{
sprintf(strError, "Error: division by zero!\n");
return 0.0;
}
else
return left / right;
case '^':
return pow(left, right);
default:
if ( op == '(' )
sprintf(strError, "Error: unbalanced brackets.\n");
else
sprintf(strError, "Error: unknown operator: %c\n", op);
return 0.0;
}
}
/* Calcola e restituisce il risultato di un'espressione in forma infissa */
double EvalInfix(const char *strExpression, char * strError)
{
Token tok;
Token tok_temp;
double left, right;
double dblRet;
strcpy(strError, "");
tok_temp.Type = EOL;
tok_temp.str[0] = '@';
tok_temp.str[1] = '\0';
push_op(tok_temp, strError);
if ( strError[0] != '\0' )
return 0.0;
left = right = 0.0;
while ( (PreviousTokenType = GetNextToken(strExpression, &tok, TRUE)) != EOL )
{
if ( tok.Type == UNKNOWN )
{
sprintf(strError, "Error: invalid token: %s\n", tok.str);
return 0.0;
}
else if ( tok.Type == VALUE )
{
push_val(tok.Value, strError);
if ( strError[0] != '\0' )
return 0.0;
}
else if ( tok.Type == OPAREN || tok.Type == UMINUS || tok.Type == UPLUS )
{
push_op(tok, strError);
if ( strError[0] != '\0' )
return 0.0;
}
else if ( tok.Type == CPAREN )
{
while ( top_op(strError).Type != OPAREN )
{
if ( strError[0] != '\0' )
return 0.0;
tok_temp = pop_op(strError);
if ( strError[0] != '\0' )
return 0.0;
if ( (tok_temp.Type == EOL) || (is_empty_op()) )
{
sprintf(strError, "Error: unbalanced brackets.\n");
return 0.0;
}
right = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
if ( tok_temp.Type != UMINUS )
{
left = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
dblRet = BinaryOperation(left, right, tok_temp.str[0], strError);
if ( strError[0] != '\0' )
return 0.0;
push_val(dblRet, strError);
if ( strError[0] != '\0' )
return 0.0;
}
else
{
push_val( -1 * right, strError );
if ( strError[0] != '\0' )
return 0.0;
}
}
pop_op(strError);
if ( strError[0] != '\0' )
return 0.0;
}
else
{
while ( PREC_TABLE[ top_op(strError).Type ].topOfStack >= PREC_TABLE[ tok.Type ].inputSymbol )
{
if ( strError[0] != '\0' )
return 0.0;
if ( top_op(strError).Type != UMINUS && top_op(strError).Type != UPLUS )
{
if ( strError[0] != '\0' )
return 0.0;
right = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
left = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
tok_temp = pop_op(strError);
if ( strError[0] != '\0' )
return 0.0;
dblRet = BinaryOperation(left, right, tok_temp.str[0], strError);
if ( strError[0] != '\0' )
return 0.0;
push_val(dblRet, strError);
if ( strError[0] != '\0' )
return 0.0;
}
else
{
if ( top_op(strError).Type == UMINUS )
{
if ( strError[0] != '\0' )
return 0.0;
right = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
pop_op(strError);
if ( strError[0] != '\0' )
return 0.0;
push_val(-1 * right, strError);
if ( strError[0] != '\0' )
return 0.0;
}
else
{
pop_op(strError);
if ( strError[0] != '\0' )
return 0.0;
}
}
}
if ( tok.Type != EOL )
{
push_op(tok, strError);
if ( strError[0] != '\0' )
return 0.0;
}
}
}
while ( 1 )
{
tok_temp = pop_op(strError);
if ( strError[0] != '\0' )
return 0.0;
if ( tok_temp.Type == EOL )
break;
if ( tok_temp.Type != UPLUS )
{
right = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
}
if ( tok_temp.Type != UMINUS && tok_temp.Type != UPLUS )
{
left = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
dblRet = BinaryOperation(left, right, tok_temp.str[0], strError);
if ( strError[0] != '\0' )
return 0.0;
push_val(dblRet, strError);
if ( strError[0] != '\0' )
return 0.0;
}
else
{
push_val( -1 * right, strError );
if ( strError[0] != '\0' )
return 0.0;
}
}
dblRet = pop_val(strError);
if ( strError[0] != '\0' )
return 0.0;
if ( is_empty_val() )
{
return dblRet;
}
else
{
sprintf(strError, "Error: malformed expression.\n");
return 0.0;
}
}
double eval_infix( int *ierr, const char *strExpression, int len )
{
double result = 0.0;
char strHelper[257];
char strError[257];
int i;
/* maximum length of strExpression is 256 chars */
if (len>256) {
printf("[eval_infix.c] expression longer than 256 characters\n");
ierr[0] = 1;
return result;
}
/* it's safer to reformat strings for C, with null terminator '\0' */
for(i=0;i
#include
#include
#include
#include
#include
#include
#include "c_defs.h"
#include
#if defined(_WIN32)
#include
#endif
int check_writable_dir(const char *filename) {
struct stat sb;
if (stat(filename, &sb) == -1) {
return -3; /* does not exist */
/* note: this happens also if looking for "dir/" when there is a file called "dir" */
}
if ( (sb.st_mode & S_IFMT) != S_IFDIR) {
fprintf( stderr , "\ncheck_writable_dir fail: file '%s' exists but is NOT a directory\n", filename ) ;
return -2; /* not a directory */
}
/* if ( ! (sb.st_mode & S_IWUSR) ) return -4; */ /* not writeble by owner */
/* return 0 if I can read, write and execute (enter) this directory, -1 otherwise
note: we do not actually need R_OK in Quantum-ESPRESSO;
W_OK is definitely needed, about X_OK I'm not sure */
#if !defined(_WIN32)
if ( access(filename, W_OK|R_OK|X_OK ) ) {
fprintf( stderr , "\ncheck_writable_dir fail: insufficient permissions to access '%s'\n", filename ) ;
return -1; /* no permissions */
}
#endif
return 0;
} /* check_writable_dir */
int c_mkdir_safe( const char * dirname )
{
int retval = -1 ;
/* return directly -1 if directory exists and is writable */
if ( check_writable_dir(dirname) == 0) return -1;
#if defined(_WIN32)
retval = _mkdir( dirname ) ;
#else
mode_t mode = 0777 ;
retval = mkdir( dirname , mode ) ;
#endif
if ( retval == -1 && errno != EEXIST ) {
fprintf( stderr , "\nmkdir fail: [%d] %s\n" , errno , strerror( errno ) ) ;
retval = 1 ;
}
/* double check that the directory is a directory and has the good permissions */
if ( check_writable_dir(dirname) < 0) retval = 1;
return retval ;
}
/* EOF */
espresso-5.1/clib/qsort.c 0000644 0001750 0001750 00000002353 12341373034 013532 0 ustar mba mba /*
Copyright (C) 2002 FPMD group
This file is distributed under the terms of the
GNU General Public License. See the file `License'
in the root directory of the present distribution,
or http://www.gnu.org/copyleft/gpl.txt .
*/
#include
#include
/* qsort - quick sort
qsort(n,comp,swap)
unsigned n;
int (*comp)();
int (*swap)();
***** see bsort for parameters
*/
static unsigned _rearr(unsigned lb,unsigned ub);
static void _quick(unsigned lb,unsigned ub);
static int (*_comp)(unsigned,unsigned), (*_swap)(unsigned,unsigned);
void Qsort(unsigned n,int (*comp)(),int (*swap)())
{
_comp = comp;
_swap = swap;
_quick(0,n-1);
}
static void _quick(unsigned lb,unsigned ub)
{
unsigned j;
if(lb lb && (*_comp)(ub,lb) >=0) ub--;
if(ub != lb)
{
(*_swap)(ub,lb);
while(lb
#include
#include
#else
#include
#include
#endif
#include
#include "c_defs.h"
double F77_FUNC(cclock,CCLOCK)()
/* Return the second elapsed since Epoch (00:00:00 UTC, January 1, 1970)
*/
{
struct timeval tmp;
double sec;
gettimeofday( &tmp, (struct timezone *)0 );
sec = tmp.tv_sec + ((double)tmp.tv_usec)/1000000.0;
return sec;
}
double F77_FUNC(scnds,SCNDS) ( )
/* Return the cpu time associated to the current process
*/
{
double sec=0.0;
#if defined(_WIN32)
// from MSDN docs.
FILETIME ct,et,kt,ut;
union { FILETIME ft; uint64_t ui; } cpu;
if (GetProcessTimes(GetCurrentProcess(),&ct,&et,&kt,&ut)) {
cpu.ft = ut;
sec = cpu.ui * 0.0000001;
}
#else
static struct rusage T;
getrusage(RUSAGE_SELF, &T);
sec = ((double)T.ru_utime.tv_sec + ((double)T.ru_utime.tv_usec)/1000000.0);
#endif
return sec;
}
espresso-5.1/clib/stack.c 0000644 0001750 0001750 00000001644 12341373034 013471 0 ustar mba mba /*
Copyright (C) 2007-2008 Quantum ESPRESSO group
This file is distributed under the terms of the
GNU General Public License. See the file `License'
in the root directory of the present distribution,
or http://www.gnu.org/copyleft/gpl.txt .
*/
#include "c_defs.h"
#include
#include
#ifdef __INTEL
#include
void F77_FUNC_(remove_stack_limit,REMOVE_STACK_LIMIT) (void) {
struct rlimit rlim = { RLIM_INFINITY, RLIM_INFINITY };
/* Modified according to Cesar Da Silva suggestions */
if ( setrlimit(RLIMIT_STACK, &rlim) == -1 ) {
if ( getrlimit(RLIMIT_STACK, &rlim) == 0 ) {
rlim.rlim_cur = rlim.rlim_max;
if ( setrlimit(RLIMIT_STACK, &rlim) == 0 ) {
getrlimit(RLIMIT_STACK, &rlim);
} else {
perror(" Cannot set stack size to new value");
}
}
}
}
#else
void F77_FUNC_(remove_stack_limit,REMOVE_STACK_LIMIT) (void) {
}
#endif
espresso-5.1/clib/fftw.h 0000644 0001750 0001750 00000032674 12341373034 013346 0 ustar mba mba
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* fftw.h -- system-wide definitions */
/* $Id: fftw.h,v 1.2 2006-01-15 20:18:53 giannozz Exp $ */
#ifndef FFTW_H
#define FFTW_H
#include
#include
#ifdef __cplusplus
extern "C" {
#endif /* __cplusplus */
/* our real numbers */
typedef double FFTW_REAL;
/*********************************************
* Complex numbers and operations
*********************************************/
typedef struct {
FFTW_REAL re, im;
} FFTW_COMPLEX;
#define c_re(c) ((c).re)
#define c_im(c) ((c).im)
typedef enum {
FFTW_FORWARD = -1, FFTW_BACKWARD = 1
} fftw_direction;
#ifndef FFTW_1_0_COMPATIBILITY
#define FFTW_1_0_COMPATIBILITY 1
#endif
#if FFTW_1_0_COMPATIBILITY
/* backward compatibility with FFTW-1.0 */
#define REAL FFTW_REAL
#define COMPLEX FFTW_COMPLEX
#endif
/*********************************************
* Success or failure status
*********************************************/
typedef enum {
FFTW_SUCCESS = 0, FFTW_FAILURE = -1
} fftw_status;
/*********************************************
* Codelets
*********************************************/
/*
* There are two kinds of codelets:
*
* NO_TWIDDLE computes the FFT of a certain size, operating
* out-of-place (i.e., take an input and produce a
* separate output)
*
* TWIDDLE like no_twiddle, but operating in place. Moreover,
* multiplies the input by twiddle factors.
*/
typedef void (notw_codelet) (const FFTW_COMPLEX *, FFTW_COMPLEX *, int, int);
typedef void (twiddle_codelet) (FFTW_COMPLEX *, const FFTW_COMPLEX *, int,
int, int);
typedef void (generic_codelet) (FFTW_COMPLEX *, const FFTW_COMPLEX *, int,
int, int, int);
/*********************************************
* Configurations
*********************************************/
/*
* A configuration is a database of all known codelets
*/
typedef struct {
int size; /* size of the problem */
int signature; /* unique codelet id */
notw_codelet *codelet; /*
* pointer to the codelet that solves
* the problem
*/
} config_notw;
extern config_notw fftw_config_notw[];
extern config_notw fftwi_config_notw[];
typedef struct {
int size; /* size of the problem */
int signature; /* unique codelet id */
twiddle_codelet *codelet;
} config_twiddle;
extern config_twiddle fftw_config_twiddle[];
extern config_twiddle fftwi_config_twiddle[];
extern generic_codelet fftw_twiddle_generic;
extern generic_codelet fftwi_twiddle_generic;
extern char *fftw_version;
/*****************************
* Plans
*****************************/
/*
* A plan is a sequence of reductions to compute a FFT of
* a given size. At each step, the FFT algorithm can:
*
* 1) apply a notw codelet, or
* 2) recurse and apply a twiddle codelet, or
* 3) apply the generic codelet.
*/
enum fftw_node_type {
FFTW_NOTW, FFTW_TWIDDLE, FFTW_GENERIC
};
/* structure that contains twiddle factors */
typedef struct fftw_twiddle_struct {
int n;
int r;
int m;
FFTW_COMPLEX *twarray;
struct fftw_twiddle_struct *next;
int refcnt;
} fftw_twiddle;
/* structure that holds all the data needed for a given step */
typedef struct fftw_plan_node_struct {
enum fftw_node_type type;
union {
/* nodes of type FFTW_NOTW */
struct {
int size;
notw_codelet *codelet;
} notw;
/* nodes of type FFTW_TWIDDLE */
struct {
int size;
twiddle_codelet *codelet;
fftw_twiddle *tw;
struct fftw_plan_node_struct *recurse;
} twiddle;
/* nodes of type FFTW_GENERIC */
struct {
int size;
generic_codelet *codelet;
fftw_twiddle *tw;
struct fftw_plan_node_struct *recurse;
} generic;
} nodeu;
int refcnt;
} fftw_plan_node;
struct fftw_plan_struct {
int n;
fftw_direction dir;
fftw_plan_node *root;
double cost;
int flags;
enum fftw_node_type wisdom_type;
int wisdom_signature;
struct fftw_plan_struct *next;
int refcnt;
};
/* a plan is just an array of instructions */
typedef struct fftw_plan_struct *fftw_plan;
/* flags for the planner */
#define FFTW_ESTIMATE (0)
#define FFTW_MEASURE (1)
#define FFTW_IN_PLACE (8)
#define FFTW_USE_WISDOM (16)
extern fftw_plan fftw_create_plan(int n, fftw_direction dir, int flags);
extern fftw_twiddle *fftw_create_twiddle(int n, int r, int m);
extern void fftw_destroy_twiddle(fftw_twiddle * tw);
extern void fftw_print_plan(fftw_plan plan);
extern void fftw_destroy_plan(fftw_plan plan);
extern void fftw_naive(int n, FFTW_COMPLEX *in, FFTW_COMPLEX *out);
extern void fftwi_naive(int n, FFTW_COMPLEX *in, FFTW_COMPLEX *out);
void fftw(fftw_plan plan, int howmany, FFTW_COMPLEX *in, int istride,
int idist, FFTW_COMPLEX *out, int ostride, int odist);
extern double fftw_measure_runtime(fftw_plan plan);
extern void fftw_die(char *s);
extern void *fftw_malloc(size_t n);
extern void fftw_free(void *p);
extern void fftw_check_memory_leaks(void);
extern void fftw_strided_copy(int, FFTW_COMPLEX *, int, FFTW_COMPLEX *);
extern void fftw_executor_simple(int, const FFTW_COMPLEX *, FFTW_COMPLEX *,
fftw_plan_node *, int, int);
extern void *(*fftw_malloc_hook) (size_t n);
extern void (*fftw_free_hook) (void *p);
/* Wisdom: */
#define FFTW_HAS_WISDOM /* define this symbol so that we know we are using
a version of FFTW with wisdom */
extern void fftw_forget_wisdom(void);
extern void fftw_export_wisdom(void (*emitter)(char c, void *), void *data);
extern fftw_status fftw_import_wisdom(int (*g)(void *), void *data);
extern void fftw_export_wisdom_to_file(FILE *output_file);
extern fftw_status fftw_import_wisdom_from_file(FILE *input_file);
extern char *fftw_export_wisdom_to_string(void);
extern fftw_status fftw_import_wisdom_from_string(const char *input_string);
/*
* define symbol so we know this function is available (it is not in
* older FFTWs)
*/
#define FFTW_HAS_FPRINT_PLAN
extern void fftw_fprint_plan(FILE * f, fftw_plan plan);
/* Returns 1 if FFTW is working. Otherwise, its value is undefined: */
#define is_fftw_working() 1
/*****************************
* N-dimensional code
*****************************/
typedef struct {
int is_in_place; /* 1 if for in-place FFT's, 0 otherwise */
int rank; /*
* the rank (number of dimensions) of the
* array to be FFT'ed
*/
int *n; /*
* the dimensions of the array to the
* FFT'ed
*/
int *n_before; /*
* n_before[i] = product of n[j] for j < i
*/
int *n_after; /* n_after[i] = product of n[j] for j > i */
fftw_plan *plans; /* fftw plans for each dimension */
FFTW_COMPLEX *work; /*
* work array for FFT when doing
* "in-place" FFT
*/
} fftwnd_aux_data;
typedef fftwnd_aux_data *fftwnd_plan;
/* Initializing the FFTWND Auxiliary Data */
fftwnd_plan fftw2d_create_plan(int nx, int ny, fftw_direction dir, int flags);
fftwnd_plan fftw3d_create_plan(int nx, int ny, int nz,
fftw_direction dir, int flags);
fftwnd_plan fftwnd_create_plan(int rank, const int *n, fftw_direction dir,
int flags);
/* Freeing the FFTWND Auxiliary Data */
void fftwnd_destroy_plan(fftwnd_plan plan);
/* Computing the N-Dimensional FFT */
void fftwnd(fftwnd_plan plan, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist);
/****************************************************************************/
/********************************** Timers **********************************/
/****************************************************************************/
/*
* Here, you can use all the nice timers available in your machine.
*/
/*
*
Things you should define to include your own clock:
fftw_time -- the data type used to store a time
extern fftw_time fftw_get_time(void);
-- a function returning the current time. (We have
implemented this as a macro in most cases.)
extern fftw_time fftw_time_diff(fftw_time t1, fftw_time t2);
-- returns the time difference (t1 - t2).
If t1 < t2, it may simply return zero (although this
is not required). (We have implemented this as a macro
in most cases.)
extern double fftw_time_to_sec(fftw_time t);
-- returns the time t expressed in seconds, as a double.
(Implemented as a macro in most cases.)
FFTW_TIME_MIN -- a double-precision macro holding the minimum
time interval (in seconds) for accurate time measurements.
This should probably be at least 100 times the precision of
your clock (we use even longer intervals, to be conservative).
This will determine how long the planner takes to measure
the speeds of different possible plans.
Bracket all of your definitions with an appropriate #ifdef so that
they will be enabled on your machine. If you do add your own
high-precision timer code, let us know (at fftw@theory.lcs.mit.edu).
Only declarations should go in this file. Any function definitions
that you need should go into timer.c.
*/
/* define a symbol so that we know that we have the fftw_time_diff
function/macro (it did not exist prior to FFTW 1.2) */
#define FFTW_HAS_TIME_DIFF
#ifdef SOLARIS
/* we use the nanosecond virtual timer */
#include
typedef hrtime_t fftw_time;
#define fftw_get_time() gethrtime()
#define fftw_time_diff(t1,t2) ((t1) - (t2))
#define fftw_time_to_sec(t) ((double) t / 1.0e9)
/*
* a measurement is valid if it runs for at least
* FFTW_TIME_MIN seconds.
*/
#define FFTW_TIME_MIN (1.0e-4) /* for Solaris nanosecond timer */
#endif /* SOLARIS */
#if defined(MAC) || defined(macintosh)
/* Use Macintosh Time Manager routines (maximum resolution is about 20
microseconds). */
typedef struct fftw_time_struct {
unsigned long hi,lo;
} fftw_time;
extern fftw_time get_Mac_microseconds(void);
#define fftw_get_time() get_Mac_microseconds()
/* define as a function instead of a macro: */
extern fftw_time fftw_time_diff(fftw_time t1, fftw_time t2);
#define fftw_time_to_sec(t) ((t).lo * 1.0e-6 + 4294967295.0e-6 * (t).hi)
/* very conservative, since timer should be accurate to 20e-6: */
/* (although this seems not to be the case in practice) */
#define FFTW_TIME_MIN (5.0e-2) /* for MacOS Time Manager timer */
#endif /* Macintosh */
#ifdef __WIN32__
#include
typedef unsigned long fftw_time;
extern unsigned long GetPerfTime(void);
extern double GetPerfSec(double ticks);
#define fftw_get_time() GetPerfTime()
#define fftw_time_diff(t1,t2) ((t1) - (t2))
#define fftw_time_to_sec(t) GetPerfSec(t)
#define FFTW_TIME_MIN (5.0e-2) /* for Win32 timer */
#endif /* __WIN32__ */
#if defined(_CRAYMPP) /* Cray MPP system */
double SECONDR(void); /*
* I think you have to link with -lsci to
* get this
*/
typedef double fftw_time;
#define fftw_get_time() SECONDR()
#define fftw_time_diff(t1,t2) ((t1) - (t2))
#define fftw_time_to_sec(t) (t)
#define FFTW_TIME_MIN (1.0e-1) /* for Cray MPP SECONDR timer */
#endif /* _CRAYMPP */
/***********************************************
* last resort: good old Unix clock()
***********************************************/
#ifndef FFTW_TIME_MIN
#include
typedef clock_t fftw_time;
#ifndef CLOCKS_PER_SEC
#ifdef sun
/* stupid sunos4 prototypes */
#define CLOCKS_PER_SEC 1000000
extern long clock(void);
#else /* not sun, we don't know CLOCKS_PER_SEC */
#error Please define CLOCKS_PER_SEC
#endif
#endif
#if defined(__QK_USER__)
#define fftw_get_time() ((long) (dclock() * 1000000.0L))
#else
#define fftw_get_time() clock()
#endif
#define fftw_time_diff(t1,t2) ((t1) - (t2))
#define fftw_time_to_sec(t) (((double) (t)) / CLOCKS_PER_SEC)
/*
* ***VERY*** conservative constant: this says that a
* measurement must run for 200ms in order to be valid.
* You had better check the manual of your machine
* to discover if it can do better than this
*/
#define FFTW_TIME_MIN (2.0e-1) /* for default clock() timer */
#endif /* UNIX clock() */
/****************************************************************************/
#ifdef __cplusplus
} /* extern "C" */
#endif /* __cplusplus */
#endif /* FFTW_H */
espresso-5.1/clib/fftw.c 0000644 0001750 0001750 00003502053 12341373034 013335 0 ustar mba mba /*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
#include
#include
#if defined(__QK_USER__)
#include
#endif
#include "fftw.h"
/**************** import/export using file ***************/
static void file_emitter(char c, void *data)
{
putc(c,(FILE *) data);
}
void fftw_export_wisdom_to_file(FILE *output_file)
{
if (output_file)
fftw_export_wisdom(file_emitter,(void *) output_file);
}
static int file_get_input(void *data)
{
return getc((FILE *) data);
}
fftw_status fftw_import_wisdom_from_file(FILE *input_file)
{
if (!input_file)
return FFTW_FAILURE;
return fftw_import_wisdom(file_get_input, (void *) input_file);
}
/*************** import/export using string **************/
static void emission_counter(char c, void *data)
{
int *counter = (int *) data;
++*counter;
}
static void string_emitter(char c, void *data)
{
char **output_string = (char **) data;
*((*output_string)++) = c;
**output_string = 0;
}
char *fftw_export_wisdom_to_string(void)
{
int string_length = 0;
char *s, *s2;
fftw_export_wisdom(emission_counter, (void *) &string_length);
s = fftw_malloc(sizeof(char) * (string_length + 1));
if (!s)
return 0;
s2 = s;
fftw_export_wisdom(string_emitter, (void *) &s2);
if (s + string_length != s2)
fftw_die("Unexpected output string length!");
return s;
}
static int string_get_input(void *data)
{
char **input_string = (char **) data;
if (**input_string)
return *((*input_string)++);
else
return 0;
}
fftw_status fftw_import_wisdom_from_string(const char *input_string)
{
const char *s = input_string;
if (!input_string)
return FFTW_FAILURE;
return fftw_import_wisdom(string_get_input, (void *) &s);
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* config.c -- this file contains all the codelets the system knows about */
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#if defined FFTW_USING_CILK
#include
#include
#endif
#include "fftw.h"
/* the signature is the same as the size, for now */
#define NOTW_CODELET(x) { x, x, fftw_no_twiddle_##x }
#define NOTWI_CODELET(x) { x, x, fftwi_no_twiddle_##x }
extern notw_codelet fftw_no_twiddle_1;
extern notw_codelet fftw_no_twiddle_2;
extern notw_codelet fftw_no_twiddle_3;
extern notw_codelet fftw_no_twiddle_4;
extern notw_codelet fftw_no_twiddle_5;
extern notw_codelet fftw_no_twiddle_6;
extern notw_codelet fftw_no_twiddle_7;
extern notw_codelet fftw_no_twiddle_8;
extern notw_codelet fftw_no_twiddle_9;
extern notw_codelet fftw_no_twiddle_10;
extern notw_codelet fftw_no_twiddle_11;
extern notw_codelet fftw_no_twiddle_12;
extern notw_codelet fftw_no_twiddle_13;
extern notw_codelet fftw_no_twiddle_14;
extern notw_codelet fftw_no_twiddle_15;
extern notw_codelet fftw_no_twiddle_16;
extern notw_codelet fftw_no_twiddle_32;
extern notw_codelet fftw_no_twiddle_64;
extern notw_codelet fftwi_no_twiddle_1;
extern notw_codelet fftwi_no_twiddle_2;
extern notw_codelet fftwi_no_twiddle_3;
extern notw_codelet fftwi_no_twiddle_4;
extern notw_codelet fftwi_no_twiddle_5;
extern notw_codelet fftwi_no_twiddle_6;
extern notw_codelet fftwi_no_twiddle_7;
extern notw_codelet fftwi_no_twiddle_8;
extern notw_codelet fftwi_no_twiddle_9;
extern notw_codelet fftwi_no_twiddle_10;
extern notw_codelet fftwi_no_twiddle_11;
extern notw_codelet fftwi_no_twiddle_12;
extern notw_codelet fftwi_no_twiddle_13;
extern notw_codelet fftwi_no_twiddle_14;
extern notw_codelet fftwi_no_twiddle_15;
extern notw_codelet fftwi_no_twiddle_16;
extern notw_codelet fftwi_no_twiddle_32;
extern notw_codelet fftwi_no_twiddle_64;
config_notw fftw_config_notw[] =
{
NOTW_CODELET(1),
NOTW_CODELET(2),
NOTW_CODELET(3),
NOTW_CODELET(4),
NOTW_CODELET(5),
NOTW_CODELET(6),
NOTW_CODELET(7),
NOTW_CODELET(8),
NOTW_CODELET(9),
NOTW_CODELET(10),
NOTW_CODELET(11),
NOTW_CODELET(12),
NOTW_CODELET(13),
NOTW_CODELET(14),
NOTW_CODELET(15),
NOTW_CODELET(16),
NOTW_CODELET(32),
NOTW_CODELET(64),
{0, 0, (notw_codelet *) 0}
};
config_notw fftwi_config_notw[] =
{
NOTWI_CODELET(1),
NOTWI_CODELET(2),
NOTWI_CODELET(3),
NOTWI_CODELET(4),
NOTWI_CODELET(5),
NOTWI_CODELET(6),
NOTWI_CODELET(7),
NOTWI_CODELET(8),
NOTWI_CODELET(9),
NOTWI_CODELET(10),
NOTWI_CODELET(11),
NOTWI_CODELET(12),
NOTWI_CODELET(13),
NOTWI_CODELET(14),
NOTWI_CODELET(15),
NOTWI_CODELET(16),
NOTWI_CODELET(32),
NOTWI_CODELET(64),
{0, 0, (notw_codelet *) 0}
};
/* the signature is the same as the size, for now */
#define TWIDDLE_CODELET(x) { x, x, fftw_twiddle_##x }
#define TWIDDLEI_CODELET(x) { x, x, fftwi_twiddle_##x }
extern twiddle_codelet fftw_twiddle_2;
extern twiddle_codelet fftw_twiddle_3;
extern twiddle_codelet fftw_twiddle_4;
extern twiddle_codelet fftw_twiddle_5;
extern twiddle_codelet fftw_twiddle_6;
extern twiddle_codelet fftw_twiddle_7;
extern twiddle_codelet fftw_twiddle_8;
extern twiddle_codelet fftw_twiddle_9;
extern twiddle_codelet fftw_twiddle_10;
extern twiddle_codelet fftw_twiddle_16;
extern twiddle_codelet fftw_twiddle_32;
extern twiddle_codelet fftw_twiddle_64;
extern twiddle_codelet fftwi_twiddle_2;
extern twiddle_codelet fftwi_twiddle_3;
extern twiddle_codelet fftwi_twiddle_4;
extern twiddle_codelet fftwi_twiddle_5;
extern twiddle_codelet fftwi_twiddle_6;
extern twiddle_codelet fftwi_twiddle_7;
extern twiddle_codelet fftwi_twiddle_8;
extern twiddle_codelet fftwi_twiddle_9;
extern twiddle_codelet fftwi_twiddle_10;
extern twiddle_codelet fftwi_twiddle_16;
extern twiddle_codelet fftwi_twiddle_32;
extern twiddle_codelet fftwi_twiddle_64;
config_twiddle fftw_config_twiddle[] =
{
TWIDDLE_CODELET(2),
TWIDDLE_CODELET(3),
TWIDDLE_CODELET(4),
TWIDDLE_CODELET(5),
TWIDDLE_CODELET(6),
TWIDDLE_CODELET(7),
TWIDDLE_CODELET(8),
TWIDDLE_CODELET(9),
TWIDDLE_CODELET(10),
TWIDDLE_CODELET(16),
TWIDDLE_CODELET(32),
TWIDDLE_CODELET(64),
{0, 0, (twiddle_codelet *) 0}
};
config_twiddle fftwi_config_twiddle[] =
{
TWIDDLEI_CODELET(2),
TWIDDLEI_CODELET(3),
TWIDDLEI_CODELET(4),
TWIDDLEI_CODELET(5),
TWIDDLEI_CODELET(6),
TWIDDLEI_CODELET(7),
TWIDDLEI_CODELET(8),
TWIDDLEI_CODELET(9),
TWIDDLEI_CODELET(10),
TWIDDLEI_CODELET(16),
TWIDDLEI_CODELET(32),
TWIDDLEI_CODELET(64),
{0, 0, (twiddle_codelet *) 0}
};
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* executor.c -- execute the fft
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#include "fftw.h"
#include
#include
char *fftw_version = "FFTW V1.1 ($Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $)";
/*
* This function is called in other files, so we cannot declare
* it as static.
*/
void fftw_strided_copy(int n, FFTW_COMPLEX *in, int ostride,
FFTW_COMPLEX *out)
{
int i;
FFTW_REAL r0, r1, i0, i1;
FFTW_REAL r2, r3, i2, i3;
i = 0;
if (n & 3)
for (; i < (n & 3); ++i) {
out[i * ostride] = in[i];
}
for (; i < n; i += 4) {
r0 = c_re(in[i]);
i0 = c_im(in[i]);
r1 = c_re(in[i + 1]);
i1 = c_im(in[i + 1]);
r2 = c_re(in[i + 2]);
i2 = c_im(in[i + 2]);
r3 = c_re(in[i + 3]);
i3 = c_im(in[i + 3]);
c_re(out[i * ostride]) = r0;
c_im(out[i * ostride]) = i0;
c_re(out[(i + 1) * ostride]) = r1;
c_im(out[(i + 1) * ostride]) = i1;
c_re(out[(i + 2) * ostride]) = r2;
c_im(out[(i + 2) * ostride]) = i2;
c_re(out[(i + 3) * ostride]) = r3;
c_im(out[(i + 3) * ostride]) = i3;
}
}
/*
* Do *not* declare simple executor as static--we need to call it
* from executor_cilk.cilk...also, preface its name with "fftw_"
* to avoid any possible name collisions.
*/
void fftw_executor_simple(int n, const FFTW_COMPLEX *in,
FFTW_COMPLEX *out,
fftw_plan_node *p,
int istride,
int ostride)
{
switch (p->type) {
case FFTW_NOTW:
(p->nodeu.notw.codelet) (in, out, istride, ostride);
break;
case FFTW_TWIDDLE:
{
int r = p->nodeu.twiddle.size;
int m = n / r;
int i;
twiddle_codelet *codelet;
FFTW_COMPLEX *W;
for (i = 0; i < r; ++i) {
fftw_executor_simple(m, in + i * istride,
out + i * (m * ostride),
p->nodeu.twiddle.recurse,
istride * r, ostride);
}
codelet = p->nodeu.twiddle.codelet;
W = p->nodeu.twiddle.tw->twarray;
codelet(out, W, m * ostride, m, ostride);
break;
}
case FFTW_GENERIC:
{
int r = p->nodeu.generic.size;
int m = n / r;
int i;
generic_codelet *codelet;
FFTW_COMPLEX *W;
for (i = 0; i < r; ++i) {
fftw_executor_simple(m, in + i * istride,
out + i * (m * ostride),
p->nodeu.generic.recurse,
istride * r, ostride);
}
codelet = p->nodeu.generic.codelet;
W = p->nodeu.generic.tw->twarray;
codelet(out, W, m, r, n, ostride);
break;
}
default:
fftw_die("BUG in executor: illegal plan\n");
break;
}
}
static void executor_simple_inplace(int n, FFTW_COMPLEX *in,
FFTW_COMPLEX *out,
fftw_plan_node *p,
int istride)
{
switch (p->type) {
case FFTW_NOTW:
(p->nodeu.notw.codelet) (in, in, istride, istride);
break;
default:
{
FFTW_COMPLEX *tmp;
if (out)
tmp = out;
else
tmp = (FFTW_COMPLEX *)
fftw_malloc(n * sizeof(FFTW_COMPLEX));
fftw_executor_simple(n, in, tmp, p, istride, 1);
fftw_strided_copy(n, tmp, istride, in);
if (!out)
fftw_free(tmp);
}
}
}
static void executor_many(int n, const FFTW_COMPLEX *in,
FFTW_COMPLEX *out,
fftw_plan_node *p,
int istride,
int ostride,
int howmany, int idist, int odist)
{
switch (p->type) {
case FFTW_NOTW:
{
int s;
notw_codelet *codelet = p->nodeu.notw.codelet;
for (s = 0; s < howmany; ++s)
codelet(in + s * idist,
out + s * odist,
istride, ostride);
break;
}
default:
{
int s;
for (s = 0; s < howmany; ++s) {
fftw_executor_simple(n, in + s * idist,
out + s * odist,
p, istride, ostride);
}
}
}
}
static void executor_many_inplace(int n, FFTW_COMPLEX *in,
FFTW_COMPLEX *out,
fftw_plan_node *p,
int istride,
int howmany, int idist)
{
switch (p->type) {
case FFTW_NOTW:
{
int s;
notw_codelet *codelet = p->nodeu.notw.codelet;
for (s = 0; s < howmany; ++s)
codelet(in + s * idist,
in + s * idist,
istride, istride);
break;
}
default:
{
int s;
FFTW_COMPLEX *tmp;
if (out)
tmp = out;
else
tmp = (FFTW_COMPLEX *)
fftw_malloc(n * sizeof(FFTW_COMPLEX));
for (s = 0; s < howmany; ++s) {
fftw_executor_simple(n,
in + s * idist,
tmp,
p, istride, 1);
fftw_strided_copy(n, tmp, istride, in + s * idist);
}
if (!out)
fftw_free(tmp);
}
}
}
/* user interface */
void fftw(fftw_plan plan, int howmany, FFTW_COMPLEX *in, int istride,
int idist, FFTW_COMPLEX *out, int ostride, int odist)
{
int n = plan->n;
if (plan->flags & FFTW_IN_PLACE) {
if (howmany == 1) {
executor_simple_inplace(n, in, out, plan->root, istride);
} else {
executor_many_inplace(n, in, out, plan->root, istride, howmany,
idist);
}
} else {
if (howmany == 1) {
fftw_executor_simple(n, in, out, plan->root, istride, ostride);
} else {
executor_many(n, in, out, plan->root, istride, ostride,
howmany, idist, odist);
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#include
#include "fftw.h"
/* Prototypes for functions used internally in this file: */
static void fftw2d_out_of_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist);
static void fftw3d_out_of_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist);
static void fftwnd_out_of_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist);
static void fftw2d_in_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in_out, int istride, int idist);
static void fftw3d_in_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in_out, int istride, int idist);
static void fftwnd_in_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in_out, int istride, int idist);
/*********** Initializing the FFTWND Auxiliary Data **********/
fftwnd_plan fftw2d_create_plan(int nx, int ny, fftw_direction dir, int flags)
{
int n[2];
n[0] = nx;
n[1] = ny;
return fftwnd_create_plan(2, n, dir, flags);
}
fftwnd_plan fftw3d_create_plan(int nx, int ny, int nz, fftw_direction dir,
int flags)
{
int n[3];
n[0] = nx;
n[1] = ny;
n[2] = nz;
return fftwnd_create_plan(3, n, dir, flags);
}
fftwnd_plan fftwnd_create_plan(int rank, const int *n,
fftw_direction dir, int flags)
{
int i, j, max_dim = 0;
fftwnd_plan p;
int cur_flags;
if (rank < 0)
return 0;
for (i = 0; i < rank; ++i)
if (n[i] <= 0)
return 0;
p = (fftwnd_plan) fftw_malloc(sizeof(fftwnd_aux_data));
p->n = 0;
p->n_before = 0;
p->n_after = 0;
p->plans = 0;
p->work = 0;
p->rank = rank;
p->is_in_place = flags & FFTW_IN_PLACE;
if (rank == 0)
return 0;
p->n = (int *) fftw_malloc(sizeof(int) * rank);
p->n_before = (int *) fftw_malloc(sizeof(int) * rank);
p->n_after = (int *) fftw_malloc(sizeof(int) * rank);
p->plans = (fftw_plan *) fftw_malloc(rank * sizeof(fftw_plan));
p->n_before[0] = 1;
p->n_after[rank - 1] = 1;
for (i = 0; i < rank; ++i) {
p->n[i] = n[i];
if (i) {
p->n_before[i] = p->n_before[i - 1] * n[i - 1];
p->n_after[rank - 1 - i] = p->n_after[rank - i] * n[rank - i];
}
if (i < rank - 1 || (flags & FFTW_IN_PLACE)) {
/* fft's except the last dimension are always in-place */
cur_flags = flags | FFTW_IN_PLACE;
for (j = i - 1; j >= 0 && n[i] != n[j]; --j);
if (n[i] > max_dim)
max_dim = n[i];
} else {
cur_flags = flags;
/* we must create a separate plan for the last dimension */
j = -1;
}
if (j >= 0) {
/*
* If a plan already exists for this size
* array, reuse it:
*/
p->plans[i] = p->plans[j];
} else {
/* generate a new plan: */
p->plans[i] = fftw_create_plan(n[i], dir, cur_flags);
if (!p->plans[i]) {
fftwnd_destroy_plan(p);
return 0;
}
}
}
/* Create work array for in-place FFTs: */
if (max_dim > 0)
p->work = (FFTW_COMPLEX *)
fftw_malloc(sizeof(FFTW_COMPLEX) * max_dim);
return p;
}
/************* Freeing the FFTWND Auxiliary Data *************/
void fftwnd_destroy_plan(fftwnd_plan plan)
{
if (plan) {
if (plan->plans) {
int i, j;
for (i = 0; i < plan->rank; ++i) {
for (j = i - 1;
j >= 0 && plan->plans[i] != plan->plans[j];
--j);
if (j < 0 && plan->plans[i])
fftw_destroy_plan(plan->plans[i]);
}
fftw_free(plan->plans);
}
if (plan->n)
fftw_free(plan->n);
if (plan->n_before)
fftw_free(plan->n_before);
if (plan->n_after)
fftw_free(plan->n_after);
if (plan->work)
fftw_free(plan->work);
fftw_free(plan);
}
}
/************** Computing the N-Dimensional FFT **************/
void fftwnd(fftwnd_plan plan, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist)
{
if (plan->is_in_place) /* fft is in-place */
switch (plan->rank) {
case 0:
break;
case 1:
fftw(plan->plans[0], howmany, in, istride, idist,
plan->work, 1, 0);
break;
case 2:
fftw2d_in_place_aux(plan, howmany, in, istride, idist);
break;
case 3:
fftw3d_in_place_aux(plan, howmany, in, istride, idist);
break;
default:
fftwnd_in_place_aux(plan, howmany, in, istride, idist);
} else {
if (in == out || out == 0)
fftw_die("Illegal attempt to perform in-place FFT!\n");
switch (plan->rank) {
case 0:
break;
case 1:
fftw(plan->plans[0], howmany, in, istride, idist,
out, ostride, odist);
break;
case 2:
fftw2d_out_of_place_aux(plan, howmany, in, istride,
idist, out, ostride, odist);
break;
case 3:
fftw3d_out_of_place_aux(plan, howmany, in, istride,
idist, out, ostride, odist);
break;
default:
fftwnd_out_of_place_aux(plan, howmany, in, istride,
idist, out, ostride, odist);
}
}
}
static void fftw2d_out_of_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist)
{
int fft_iter;
fftw_plan p0, p1;
int n0, n1;
p0 = p->plans[0];
p1 = p->plans[1];
n0 = p->n[0];
n1 = p->n[1];
for (fft_iter = 0; fft_iter < howmany; ++fft_iter) {
/* FFT y dimension (out-of-place): */
fftw(p1, n0,
in + fft_iter * idist, istride, n1 * istride,
out + fft_iter * odist, ostride, n1 * ostride);
/* FFT x dimension (in-place): */
fftw(p0, n1,
out + fft_iter * odist, n1 * ostride, ostride,
p->work, 1, 1);
}
}
static void fftw3d_out_of_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist)
{
int fft_iter;
int i;
fftw_plan p0, p1, p2;
int n0, n1, n2;
p0 = p->plans[0];
p1 = p->plans[1];
p2 = p->plans[2];
n0 = p->n[0];
n1 = p->n[1];
n2 = p->n[2];
for (fft_iter = 0; fft_iter < howmany; ++fft_iter) {
/* FFT z dimension (out-of-place): */
fftw(p2, n0 * n1,
in + fft_iter * idist, istride, n2 * istride,
out + fft_iter * odist, ostride, n2 * ostride);
/* FFT y dimension (in-place): */
for (i = 0; i < n0; ++i)
fftw(p1, n2,
out + fft_iter * odist + i * n1 * n2 * ostride,
n2 * ostride, ostride, p->work, 1, 0);
/* FFT x dimension (in-place): */
fftw(p0, n1 * n2,
out + fft_iter * odist, n1 * n2 * ostride, ostride,
p->work, 1, 0);
}
}
static void fftwnd_out_of_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in, int istride, int idist,
FFTW_COMPLEX *out, int ostride, int odist)
{
int fft_iter;
int j, i;
/* Do FFT for rank > 3: */
for (fft_iter = 0; fft_iter < howmany; ++fft_iter) {
/* do last dimension (out-of-place): */
fftw(p->plans[p->rank - 1], p->n_before[p->rank - 1],
in + fft_iter * idist, istride, p->n[p->rank - 1] * istride,
out + fft_iter * odist, ostride, p->n[p->rank - 1] * ostride);
/* do first dimension (in-place): */
fftw(p->plans[0], p->n_after[0],
out + fft_iter * odist, p->n_after[0] * ostride, ostride,
p->work, 1, 0);
/* do other dimensions (in-place): */
for (j = 1; j < p->rank - 1; ++j)
for (i = 0; i < p->n_before[j]; ++i)
fftw(p->plans[j], p->n_after[j],
out + fft_iter * odist + i * ostride * p->n[j] *
p->n_after[j], p->n_after[j] * ostride,
ostride, p->work, 1, 0);
}
}
static void fftw2d_in_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in_out, int istride, int idist)
{
int fft_iter;
fftw_plan p0, p1;
int n0, n1;
p0 = p->plans[0];
p1 = p->plans[1];
n0 = p->n[0];
n1 = p->n[1];
for (fft_iter = 0; fft_iter < howmany; ++fft_iter) {
/* FFT y dimension: */
fftw(p1, n0,
in_out + fft_iter * idist, istride, istride * n1,
p->work, 1, 0);
/* FFT x dimension: */
fftw(p0, n1,
in_out + fft_iter * idist, istride * n1, istride,
p->work, 1, 0);
}
}
static void fftw3d_in_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in_out, int istride, int idist)
{
int i;
int fft_iter;
fftw_plan p0, p1, p2;
int n0, n1, n2;
p0 = p->plans[0];
p1 = p->plans[1];
p2 = p->plans[2];
n0 = p->n[0];
n1 = p->n[1];
n2 = p->n[2];
for (fft_iter = 0; fft_iter < howmany; ++fft_iter) {
/* FFT z dimension: */
fftw(p2, n0 * n1,
in_out + fft_iter * idist, istride, n2 * istride,
p->work, 1, 0);
/* FFT y dimension: */
for (i = 0; i < n0; ++i)
fftw(p1, n2,
in_out + fft_iter * idist + i * n1 *
n2 * istride, n2 * istride, istride, p->work, 1, 0);
/* FFT x dimension: */
fftw(p0, n1 * n2,
in_out + fft_iter * idist, n1 * n2 * istride, istride,
p->work, 1, 0);
}
}
static void fftwnd_in_place_aux(fftwnd_plan p, int howmany,
FFTW_COMPLEX *in_out, int istride, int idist)
/* Do FFT for rank > 3: */
{
int fft_iter;
int j, i;
for (fft_iter = 0; fft_iter < howmany; ++fft_iter) {
/* do last dimension: */
fftw(p->plans[p->rank - 1], p->n_before[p->rank - 1],
in_out + fft_iter * idist, istride, p->n[p->rank - 1] * istride,
p->work, 1, 0);
/* do first dimension: */
fftw(p->plans[0], p->n_after[0],
in_out + fft_iter * idist, p->n_after[0] * istride, istride,
p->work, 1, 0);
/* do other dimensions: */
for (j = 1; j < p->rank - 1; ++j)
for (i = 0; i < p->n_before[j]; ++i)
fftw(p->plans[j], p->n_after[j],
in_out + fft_iter * idist + i * istride * p->n[j] *
p->n_after[j], p->n_after[j] * istride, istride,
p->work, 1, 0);
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 0 FP additions and 0 FP multiplications */
void fftw_no_twiddle_1(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
c_re(out[0]) = tre0_0_0;
c_im(out[0]) = tim0_0_0;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 108 FP additions and 32 FP multiplications */
void fftw_no_twiddle_10(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[4 * istride]);
tim1_0_0 = c_im(in[4 * istride]);
tre1_1_0 = c_re(in[9 * istride]);
tim1_1_0 = c_im(in[9 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[8 * istride]);
tim1_0_0 = c_im(in[8 * istride]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_4 = tre1_0_0 + tre1_1_0;
tim0_0_4 = tim1_0_0 + tim1_1_0;
tre0_1_4 = tre1_0_0 - tre1_1_0;
tim0_1_4 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_1 + tre0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_2 + tre0_0_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_0_1 - tim0_0_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_0_2 - tim0_0_3));
c_re(out[6 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[4 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_1 + tim0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_2 + tim0_0_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_0_4 - tre0_0_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_0_3 - tre0_0_2));
c_im(out[6 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[4 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_2 + tre0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_1 + tre0_0_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_0_1 - tim0_0_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_0_3 - tim0_0_2));
c_re(out[2 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[8 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_2 + tim0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_1 + tim0_0_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_0_4 - tre0_0_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_0_2 - tre0_0_3));
c_im(out[2 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[8 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[5 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4;
c_im(out[5 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_1 + tre0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_2 + tre0_1_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_1 - tim0_1_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_1_2 - tim0_1_3));
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[9 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_1 + tim0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_2 + tim0_1_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_4 - tre0_1_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_1_3 - tre0_1_2));
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[9 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_2 + tre0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_1 + tre0_1_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_1 - tim0_1_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_1_3 - tim0_1_2));
c_re(out[7 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[3 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_2 + tim0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_1 + tim0_1_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_4 - tre0_1_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_1_2 - tre0_1_3));
c_im(out[7 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[3 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 230 FP additions and 100 FP multiplications */
void fftw_no_twiddle_11(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_8_0;
FFTW_REAL tim0_8_0;
FFTW_REAL tre0_9_0;
FFTW_REAL tim0_9_0;
FFTW_REAL tre0_10_0;
FFTW_REAL tim0_10_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
tre0_5_0 = c_re(in[5 * istride]);
tim0_5_0 = c_im(in[5 * istride]);
tre0_6_0 = c_re(in[6 * istride]);
tim0_6_0 = c_im(in[6 * istride]);
tre0_7_0 = c_re(in[7 * istride]);
tim0_7_0 = c_im(in[7 * istride]);
tre0_8_0 = c_re(in[8 * istride]);
tim0_8_0 = c_im(in[8 * istride]);
tre0_9_0 = c_re(in[9 * istride]);
tim0_9_0 = c_im(in[9 * istride]);
tre0_10_0 = c_re(in[10 * istride]);
tim0_10_0 = c_im(in[10 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0 + tre0_7_0 + tre0_8_0 + tre0_9_0 + tre0_10_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0 + tim0_7_0 + tim0_8_0 + tim0_9_0 + tim0_10_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tre0_1_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K415415013) * (tre0_2_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_3_0 + tre0_8_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K540640817) * (tim0_1_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_2_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_3_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_4_0 - tim0_7_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_5_0 - tim0_6_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tim0_1_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K415415013) * (tim0_2_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_3_0 + tim0_8_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K540640817) * (tre0_10_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_9_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_8_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_7_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_6_0 - tre0_5_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tre0_1_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K841253532) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_3_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_2_0 + tre0_9_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K909631995) * (tim0_1_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_2_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_8_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_7_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_6_0 - tim0_5_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[9 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tim0_1_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K841253532) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_3_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_2_0 + tim0_9_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K909631995) * (tre0_10_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_9_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_3_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_4_0 - tre0_7_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_5_0 - tre0_6_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[9 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tre0_3_0 + tre0_8_0)) + (((FFTW_REAL) FFTW_K841253532) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_2_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_1_0 + tre0_10_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K989821441) * (tim0_1_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_9_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_8_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_4_0 - tim0_7_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_5_0 - tim0_6_0));
c_re(out[3 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[8 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tim0_3_0 + tim0_8_0)) + (((FFTW_REAL) FFTW_K841253532) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_2_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_1_0 + tim0_10_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K989821441) * (tre0_10_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_2_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_3_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_7_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_6_0 - tre0_5_0));
c_im(out[3 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[8 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tre0_3_0 + tre0_8_0)) + (((FFTW_REAL) FFTW_K415415013) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_2_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_1_0 + tre0_10_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K755749574) * (tim0_1_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_9_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_3_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_4_0 - tim0_7_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_6_0 - tim0_5_0));
c_re(out[4 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[7 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tim0_3_0 + tim0_8_0)) + (((FFTW_REAL) FFTW_K415415013) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_2_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_1_0 + tim0_10_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K755749574) * (tre0_10_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_2_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_8_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_7_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_5_0 - tre0_6_0));
c_im(out[4 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[7 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tre0_2_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K415415013) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_3_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_1_0 + tre0_10_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K281732556) * (tim0_1_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_9_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_3_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_7_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_5_0 - tim0_6_0));
c_re(out[5 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[6 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tim0_2_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K415415013) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_3_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_1_0 + tim0_10_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K281732556) * (tre0_10_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_2_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_8_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_4_0 - tre0_7_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_6_0 - tre0_5_0));
c_im(out[5 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[6 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 104 FP additions and 16 FP multiplications */
void fftw_no_twiddle_12(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[4 * istride]);
tim1_1_0 = c_im(in[4 * istride]);
tre1_2_0 = c_re(in[8 * istride]);
tim1_2_0 = c_im(in[8 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[3 * istride]);
tim1_0_0 = c_im(in[3 * istride]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre1_2_0 = c_re(in[11 * istride]);
tim1_2_0 = c_im(in[11 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[10 * istride]);
tim1_1_0 = c_im(in[10 * istride]);
tre1_2_0 = c_re(in[2 * istride]);
tim1_2_0 = c_im(in[2 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[9 * istride]);
tim1_0_0 = c_im(in[9 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre1_2_0 = c_re(in[5 * istride]);
tim1_2_0 = c_im(in[5 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_3 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_3 = tre2_0_0 + tre2_1_0;
tre0_2_3 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_3 = tim2_0_0 + tim2_1_0;
tim0_2_3 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(out[0]) = tre1_0_0 + tre1_0_1;
c_im(out[0]) = tim1_0_0 + tim1_0_1;
c_re(out[6 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[6 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[9 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[9 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[3 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[3 * ostride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_1_0 + tre0_1_2;
tim1_0_0 = tim0_1_0 + tim0_1_2;
tre1_1_0 = tre0_1_0 - tre0_1_2;
tim1_1_0 = tim0_1_0 - tim0_1_2;
tre1_0_1 = tre0_1_1 + tre0_1_3;
tim1_0_1 = tim0_1_1 + tim0_1_3;
tre1_1_1 = tre0_1_1 - tre0_1_3;
tim1_1_1 = tim0_1_1 - tim0_1_3;
c_re(out[4 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[4 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[7 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[7 * ostride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_2_0 + tre0_2_2;
tim1_0_0 = tim0_2_0 + tim0_2_2;
tre1_1_0 = tre0_2_0 - tre0_2_2;
tim1_1_0 = tim0_2_0 - tim0_2_2;
tre1_0_1 = tre0_2_1 + tre0_2_3;
tim1_0_1 = tim0_2_1 + tim0_2_3;
tre1_1_1 = tre0_2_1 - tre0_2_3;
tim1_1_1 = tim0_2_1 - tim0_2_3;
c_re(out[8 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[8 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[2 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[2 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[5 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[5 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[11 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[11 * ostride]) = tim1_1_0 + tre1_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 324 FP additions and 144 FP multiplications */
void fftw_no_twiddle_13(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_8_0;
FFTW_REAL tim0_8_0;
FFTW_REAL tre0_9_0;
FFTW_REAL tim0_9_0;
FFTW_REAL tre0_10_0;
FFTW_REAL tim0_10_0;
FFTW_REAL tre0_11_0;
FFTW_REAL tim0_11_0;
FFTW_REAL tre0_12_0;
FFTW_REAL tim0_12_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
tre0_5_0 = c_re(in[5 * istride]);
tim0_5_0 = c_im(in[5 * istride]);
tre0_6_0 = c_re(in[6 * istride]);
tim0_6_0 = c_im(in[6 * istride]);
tre0_7_0 = c_re(in[7 * istride]);
tim0_7_0 = c_im(in[7 * istride]);
tre0_8_0 = c_re(in[8 * istride]);
tim0_8_0 = c_im(in[8 * istride]);
tre0_9_0 = c_re(in[9 * istride]);
tim0_9_0 = c_im(in[9 * istride]);
tre0_10_0 = c_re(in[10 * istride]);
tim0_10_0 = c_im(in[10 * istride]);
tre0_11_0 = c_re(in[11 * istride]);
tim0_11_0 = c_im(in[11 * istride]);
tre0_12_0 = c_re(in[12 * istride]);
tim0_12_0 = c_im(in[12 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0 + tre0_7_0 + tre0_8_0 + tre0_9_0 + tre0_10_0 + tre0_11_0 + tre0_12_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0 + tim0_7_0 + tim0_8_0 + tim0_9_0 + tim0_10_0 + tim0_11_0 + tim0_12_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tre0_1_0 + tre0_12_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_2_0 + tre0_11_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_4_0 + tre0_9_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K464723172) * (tim0_1_0 - tim0_12_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_2_0 - tim0_11_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_3_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_4_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_5_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_6_0 - tim0_7_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[12 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tim0_1_0 + tim0_12_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_2_0 + tim0_11_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_4_0 + tim0_9_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K464723172) * (tre0_12_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_11_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_10_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_9_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_8_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_7_0 - tre0_6_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[12 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K568064746) * (tre0_1_0 + tre0_12_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_5_0 + tre0_8_0)) + (((FFTW_REAL) FFTW_K885456025) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_4_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_2_0 + tre0_11_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K822983865) * (tim0_1_0 - tim0_12_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_2_0 - tim0_11_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_3_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_9_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_8_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_7_0 - tim0_6_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[11 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K568064746) * (tim0_1_0 + tim0_12_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_5_0 + tim0_8_0)) + (((FFTW_REAL) FFTW_K885456025) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_4_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_2_0 + tim0_11_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K822983865) * (tre0_12_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_11_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_10_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_4_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_5_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_6_0 - tre0_7_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[11 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tre0_1_0 + tre0_12_0)) + (((FFTW_REAL) FFTW_K885456025) * (tre0_4_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_2_0 + tre0_11_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K992708874) * (tim0_1_0 - tim0_12_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_2_0 - tim0_11_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_10_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_9_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_5_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_6_0 - tim0_7_0));
c_re(out[3 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tim0_1_0 + tim0_12_0)) + (((FFTW_REAL) FFTW_K885456025) * (tim0_4_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_2_0 + tim0_11_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K992708874) * (tre0_12_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_11_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_3_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_4_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_8_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_7_0 - tre0_6_0));
c_im(out[3 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tre0_3_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_4_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_2_0 + tre0_11_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_1_0 + tre0_12_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K935016242) * (tim0_1_0 - tim0_12_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_11_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_10_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_4_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_8_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_7_0 - tim0_6_0));
c_re(out[4 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[9 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tim0_3_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_4_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_2_0 + tim0_11_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_1_0 + tim0_12_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K935016242) * (tre0_12_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_2_0 - tre0_11_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_3_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_9_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_5_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_6_0 - tre0_7_0));
c_im(out[4 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[9 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tre0_2_0 + tre0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_3_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K885456025) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_4_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_1_0 + tre0_12_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K663122658) * (tim0_1_0 - tim0_12_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_11_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_3_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_9_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_8_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_6_0 - tim0_7_0));
c_re(out[5 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[8 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tim0_2_0 + tim0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_3_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K885456025) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_4_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_1_0 + tim0_12_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K663122658) * (tre0_12_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_2_0 - tre0_11_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_10_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_4_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_5_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_7_0 - tre0_6_0));
c_im(out[5 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[8 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tre0_2_0 + tre0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_4_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_1_0 + tre0_12_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K239315664) * (tim0_1_0 - tim0_12_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_11_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_3_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_9_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_5_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_7_0 - tim0_6_0));
c_re(out[6 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[7 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tim0_2_0 + tim0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_4_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_1_0 + tim0_12_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K239315664) * (tre0_12_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_2_0 - tre0_11_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_10_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_4_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_8_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_6_0 - tre0_7_0));
c_im(out[6 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[7 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 208 FP additions and 72 FP multiplications */
void fftw_no_twiddle_14(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[9 * istride]);
tim1_1_0 = c_im(in[9 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[4 * istride]);
tim1_0_0 = c_im(in[4 * istride]);
tre1_1_0 = c_re(in[11 * istride]);
tim1_1_0 = c_im(in[11 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[13 * istride]);
tim1_1_0 = c_im(in[13 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[8 * istride]);
tim1_0_0 = c_im(in[8 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre0_0_4 = tre1_0_0 + tre1_1_0;
tim0_0_4 = tim1_0_0 + tim1_1_0;
tre0_1_4 = tre1_0_0 - tre1_1_0;
tim0_1_4 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[10 * istride]);
tim1_0_0 = c_im(in[10 * istride]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_5 = tre1_0_0 + tre1_1_0;
tim0_0_5 = tim1_0_0 + tim1_1_0;
tre0_1_5 = tre1_0_0 - tre1_1_0;
tim0_1_5 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[12 * istride]);
tim1_0_0 = c_im(in[12 * istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_6 = tre1_0_0 + tre1_1_0;
tim0_0_6 = tim1_0_0 + tim1_1_0;
tre0_1_6 = tre1_0_0 - tre1_1_0;
tim0_1_6 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4 + tre0_0_5 + tre0_0_6;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4 + tim0_0_5 + tim0_0_6;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_0_1 + tre0_0_6)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_0_3 + tre0_0_4)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_0_2 + tre0_0_5));
tre2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_0_1 - tim0_0_6)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_0_2 - tim0_0_5)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_0_3 - tim0_0_4));
c_re(out[8 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[6 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_0_1 + tim0_0_6)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_0_3 + tim0_0_4)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_0_2 + tim0_0_5));
tim2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_0_6 - tre0_0_1)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_0_5 - tre0_0_2)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_0_4 - tre0_0_3));
c_im(out[8 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[6 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_0_3 + tre0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_0_2 + tre0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_0_1 + tre0_0_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_0_1 - tim0_0_6)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_0_5 - tim0_0_2)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_0_4 - tim0_0_3));
c_re(out[2 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[12 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_0_3 + tim0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_0_2 + tim0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_0_1 + tim0_0_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_0_6 - tre0_0_1)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_0_2 - tre0_0_5)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_0_3 - tre0_0_4));
c_im(out[2 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[12 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_0_2 + tre0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_0_3 + tre0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_0_1 + tre0_0_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_0_1 - tim0_0_6)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_0_5 - tim0_0_2)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_0_3 - tim0_0_4));
c_re(out[10 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[4 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_0_2 + tim0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_0_3 + tim0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_0_1 + tim0_0_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_0_6 - tre0_0_1)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_0_2 - tre0_0_5)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_0_4 - tre0_0_3));
c_im(out[10 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[4 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[7 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4 + tre0_1_5 + tre0_1_6;
c_im(out[7 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4 + tim0_1_5 + tim0_1_6;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_1 + tre0_1_6)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_3 + tre0_1_4)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_2 + tre0_1_5));
tre2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_1_1 - tim0_1_6)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_1_2 - tim0_1_5)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_1_3 - tim0_1_4));
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[13 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_1 + tim0_1_6)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_3 + tim0_1_4)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_2 + tim0_1_5));
tim2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_1_6 - tre0_1_1)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_1_5 - tre0_1_2)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_1_4 - tre0_1_3));
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[13 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_3 + tre0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_2 + tre0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_1 + tre0_1_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_1_1 - tim0_1_6)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_1_5 - tim0_1_2)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_1_4 - tim0_1_3));
c_re(out[9 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[5 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_3 + tim0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_2 + tim0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_1 + tim0_1_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_1_6 - tre0_1_1)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_1_2 - tre0_1_5)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_1_3 - tre0_1_4));
c_im(out[9 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[5 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_2 + tre0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_3 + tre0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_1 + tre0_1_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_1_1 - tim0_1_6)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_1_5 - tim0_1_2)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_1_3 - tim0_1_4));
c_re(out[3 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[11 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_2 + tim0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_3 + tim0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_1 + tim0_1_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_1_6 - tre0_1_1)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_1_2 - tre0_1_5)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_1_4 - tre0_1_3));
c_im(out[3 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[11 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 202 FP additions and 68 FP multiplications */
void fftw_no_twiddle_15(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre1_2_0 = c_re(in[10 * istride]);
tim1_2_0 = c_im(in[10 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[3 * istride]);
tim1_0_0 = c_im(in[3 * istride]);
tre1_1_0 = c_re(in[8 * istride]);
tim1_1_0 = c_im(in[8 * istride]);
tre1_2_0 = c_re(in[13 * istride]);
tim1_2_0 = c_im(in[13 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[11 * istride]);
tim1_1_0 = c_im(in[11 * istride]);
tre1_2_0 = c_re(in[istride]);
tim1_2_0 = c_im(in[istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[9 * istride]);
tim1_0_0 = c_im(in[9 * istride]);
tre1_1_0 = c_re(in[14 * istride]);
tim1_1_0 = c_im(in[14 * istride]);
tre1_2_0 = c_re(in[4 * istride]);
tim1_2_0 = c_im(in[4 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_3 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_3 = tre2_0_0 + tre2_1_0;
tre0_2_3 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_3 = tim2_0_0 + tim2_1_0;
tim0_2_3 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[12 * istride]);
tim1_0_0 = c_im(in[12 * istride]);
tre1_1_0 = c_re(in[2 * istride]);
tim1_1_0 = c_im(in[2 * istride]);
tre1_2_0 = c_re(in[7 * istride]);
tim1_2_0 = c_im(in[7 * istride]);
tre0_0_4 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_4 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_4 = tre2_0_0 + tre2_1_0;
tre0_2_4 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_4 = tim2_0_0 + tim2_1_0;
tim0_2_4 = tim2_0_0 - tim2_1_0;
}
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_1 + tre0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_2 + tre0_0_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_0_1 - tim0_0_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_0_2 - tim0_0_3));
c_re(out[6 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[9 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_1 + tim0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_2 + tim0_0_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_0_4 - tre0_0_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_0_3 - tre0_0_2));
c_im(out[6 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[9 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_2 + tre0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_1 + tre0_0_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_0_1 - tim0_0_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_0_3 - tim0_0_2));
c_re(out[12 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[3 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_2 + tim0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_1 + tim0_0_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_0_4 - tre0_0_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_0_2 - tre0_0_3));
c_im(out[12 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[3 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[10 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4;
c_im(out[10 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_1 + tre0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_2 + tre0_1_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_1 - tim0_1_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_1_2 - tim0_1_3));
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[4 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_1 + tim0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_2 + tim0_1_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_4 - tre0_1_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_1_3 - tre0_1_2));
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[4 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_2 + tre0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_1 + tre0_1_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_1 - tim0_1_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_1_3 - tim0_1_2));
c_re(out[7 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[13 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_2 + tim0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_1 + tim0_1_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_4 - tre0_1_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_1_2 - tre0_1_3));
c_im(out[7 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[13 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[5 * ostride]) = tre0_2_0 + tre0_2_1 + tre0_2_2 + tre0_2_3 + tre0_2_4;
c_im(out[5 * ostride]) = tim0_2_0 + tim0_2_1 + tim0_2_2 + tim0_2_3 + tim0_2_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_1 + tre0_2_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_2 + tre0_2_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_2_1 - tim0_2_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_2_2 - tim0_2_3));
c_re(out[11 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[14 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_1 + tim0_2_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_2 + tim0_2_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_2_4 - tre0_2_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_2_3 - tre0_2_2));
c_im(out[11 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[14 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_2 + tre0_2_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_1 + tre0_2_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_2_1 - tim0_2_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_2_3 - tim0_2_2));
c_re(out[2 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[8 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_2 + tim0_2_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_1 + tim0_2_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_2_4 - tre0_2_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_2_2 - tre0_2_3));
c_im(out[2 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[8 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 144 FP additions and 24 FP multiplications */
void fftw_no_twiddle_16(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[0]);
tim2_0_0 = c_im(in[0]);
tre2_1_0 = c_re(in[8 * istride]);
tim2_1_0 = c_im(in[8 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[4 * istride]);
tim2_0_0 = c_im(in[4 * istride]);
tre2_1_0 = c_re(in[12 * istride]);
tim2_1_0 = c_im(in[12 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 + tim1_1_1;
tim0_1_0 = tim1_1_0 - tre1_1_1;
tre0_3_0 = tre1_1_0 - tim1_1_1;
tim0_3_0 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[istride]);
tim2_0_0 = c_im(in[istride]);
tre2_1_0 = c_re(in[9 * istride]);
tim2_1_0 = c_im(in[9 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[5 * istride]);
tim2_0_0 = c_im(in[5 * istride]);
tre2_1_0 = c_re(in[13 * istride]);
tim2_1_0 = c_im(in[13 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 + tim1_1_1;
tim0_1_1 = tim1_1_0 - tre1_1_1;
tre0_3_1 = tre1_1_0 - tim1_1_1;
tim0_3_1 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[2 * istride]);
tim2_0_0 = c_im(in[2 * istride]);
tre2_1_0 = c_re(in[10 * istride]);
tim2_1_0 = c_im(in[10 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[6 * istride]);
tim2_0_0 = c_im(in[6 * istride]);
tre2_1_0 = c_re(in[14 * istride]);
tim2_1_0 = c_im(in[14 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 + tim1_1_1;
tim0_1_2 = tim1_1_0 - tre1_1_1;
tre0_3_2 = tre1_1_0 - tim1_1_1;
tim0_3_2 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[3 * istride]);
tim2_0_0 = c_im(in[3 * istride]);
tre2_1_0 = c_re(in[11 * istride]);
tim2_1_0 = c_im(in[11 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[7 * istride]);
tim2_0_0 = c_im(in[7 * istride]);
tre2_1_0 = c_re(in[15 * istride]);
tim2_1_0 = c_im(in[15 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 + tim1_1_1;
tim0_1_3 = tim1_1_0 - tre1_1_1;
tre0_3_3 = tre1_1_0 - tim1_1_1;
tim0_3_3 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(out[0]) = tre1_0_0 + tre1_0_1;
c_im(out[0]) = tim1_0_0 + tim1_0_1;
c_re(out[8 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[8 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[4 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[4 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[12 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[12 * ostride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_2 + tim0_1_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_2 - tre0_1_2);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_1) + (((FFTW_REAL) FFTW_K382683432) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_1) - (((FFTW_REAL) FFTW_K382683432) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_3) + (((FFTW_REAL) FFTW_K923879532) * tim0_1_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_1_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(out[ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[9 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[9 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[5 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[5 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[13 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[13 * ostride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_2_0 + tim0_2_2;
tim1_0_0 = tim0_2_0 - tre0_2_2;
tre1_1_0 = tre0_2_0 - tim0_2_2;
tim1_1_0 = tim0_2_0 + tre0_2_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_1 + tim0_2_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_1 - tre0_2_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_3 - tre0_2_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_3 + tre0_2_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
c_re(out[2 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[2 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[6 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[6 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[14 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[14 * ostride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_2 - tre0_3_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_2 + tre0_3_2);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 - tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_1) + (((FFTW_REAL) FFTW_K923879532) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_1) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_3_3) + (((FFTW_REAL) FFTW_K382683432) * tim0_3_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_3);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(out[3 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[3 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[11 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[11 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[7 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[7 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[15 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[15 * ostride]) = tim1_1_0 + tre1_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 4 FP additions and 0 FP multiplications */
void fftw_no_twiddle_2(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0;
c_re(out[ostride]) = tre0_0_0 - tre0_1_0;
c_im(out[ostride]) = tim0_0_0 - tim0_1_0;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 14 FP additions and 4 FP multiplications */
void fftw_no_twiddle_3(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_0 + tre0_2_0));
tre1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_1_0 - tim0_2_0);
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[2 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_0 + tim0_2_0));
tim1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_2_0 - tre0_1_0);
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[2 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 376 FP additions and 88 FP multiplications */
void fftw_no_twiddle_32(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[0]);
tim2_0_0 = c_im(in[0]);
tre2_1_0 = c_re(in[16 * istride]);
tim2_1_0 = c_im(in[16 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[8 * istride]);
tim2_0_0 = c_im(in[8 * istride]);
tre2_1_0 = c_re(in[24 * istride]);
tim2_1_0 = c_im(in[24 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 + tim1_1_1;
tim0_1_0 = tim1_1_0 - tre1_1_1;
tre0_3_0 = tre1_1_0 - tim1_1_1;
tim0_3_0 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[istride]);
tim2_0_0 = c_im(in[istride]);
tre2_1_0 = c_re(in[17 * istride]);
tim2_1_0 = c_im(in[17 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[9 * istride]);
tim2_0_0 = c_im(in[9 * istride]);
tre2_1_0 = c_re(in[25 * istride]);
tim2_1_0 = c_im(in[25 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 + tim1_1_1;
tim0_1_1 = tim1_1_0 - tre1_1_1;
tre0_3_1 = tre1_1_0 - tim1_1_1;
tim0_3_1 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[2 * istride]);
tim2_0_0 = c_im(in[2 * istride]);
tre2_1_0 = c_re(in[18 * istride]);
tim2_1_0 = c_im(in[18 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[10 * istride]);
tim2_0_0 = c_im(in[10 * istride]);
tre2_1_0 = c_re(in[26 * istride]);
tim2_1_0 = c_im(in[26 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 + tim1_1_1;
tim0_1_2 = tim1_1_0 - tre1_1_1;
tre0_3_2 = tre1_1_0 - tim1_1_1;
tim0_3_2 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[3 * istride]);
tim2_0_0 = c_im(in[3 * istride]);
tre2_1_0 = c_re(in[19 * istride]);
tim2_1_0 = c_im(in[19 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[11 * istride]);
tim2_0_0 = c_im(in[11 * istride]);
tre2_1_0 = c_re(in[27 * istride]);
tim2_1_0 = c_im(in[27 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 + tim1_1_1;
tim0_1_3 = tim1_1_0 - tre1_1_1;
tre0_3_3 = tre1_1_0 - tim1_1_1;
tim0_3_3 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[4 * istride]);
tim2_0_0 = c_im(in[4 * istride]);
tre2_1_0 = c_re(in[20 * istride]);
tim2_1_0 = c_im(in[20 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[12 * istride]);
tim2_0_0 = c_im(in[12 * istride]);
tre2_1_0 = c_re(in[28 * istride]);
tim2_1_0 = c_im(in[28 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_4 = tre1_0_0 + tre1_0_1;
tim0_0_4 = tim1_0_0 + tim1_0_1;
tre0_2_4 = tre1_0_0 - tre1_0_1;
tim0_2_4 = tim1_0_0 - tim1_0_1;
tre0_1_4 = tre1_1_0 + tim1_1_1;
tim0_1_4 = tim1_1_0 - tre1_1_1;
tre0_3_4 = tre1_1_0 - tim1_1_1;
tim0_3_4 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[5 * istride]);
tim2_0_0 = c_im(in[5 * istride]);
tre2_1_0 = c_re(in[21 * istride]);
tim2_1_0 = c_im(in[21 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[13 * istride]);
tim2_0_0 = c_im(in[13 * istride]);
tre2_1_0 = c_re(in[29 * istride]);
tim2_1_0 = c_im(in[29 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_5 = tre1_0_0 + tre1_0_1;
tim0_0_5 = tim1_0_0 + tim1_0_1;
tre0_2_5 = tre1_0_0 - tre1_0_1;
tim0_2_5 = tim1_0_0 - tim1_0_1;
tre0_1_5 = tre1_1_0 + tim1_1_1;
tim0_1_5 = tim1_1_0 - tre1_1_1;
tre0_3_5 = tre1_1_0 - tim1_1_1;
tim0_3_5 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[6 * istride]);
tim2_0_0 = c_im(in[6 * istride]);
tre2_1_0 = c_re(in[22 * istride]);
tim2_1_0 = c_im(in[22 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[14 * istride]);
tim2_0_0 = c_im(in[14 * istride]);
tre2_1_0 = c_re(in[30 * istride]);
tim2_1_0 = c_im(in[30 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_6 = tre1_0_0 + tre1_0_1;
tim0_0_6 = tim1_0_0 + tim1_0_1;
tre0_2_6 = tre1_0_0 - tre1_0_1;
tim0_2_6 = tim1_0_0 - tim1_0_1;
tre0_1_6 = tre1_1_0 + tim1_1_1;
tim0_1_6 = tim1_1_0 - tre1_1_1;
tre0_3_6 = tre1_1_0 - tim1_1_1;
tim0_3_6 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[7 * istride]);
tim2_0_0 = c_im(in[7 * istride]);
tre2_1_0 = c_re(in[23 * istride]);
tim2_1_0 = c_im(in[23 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[15 * istride]);
tim2_0_0 = c_im(in[15 * istride]);
tre2_1_0 = c_re(in[31 * istride]);
tim2_1_0 = c_im(in[31 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_7 = tre1_0_0 + tre1_0_1;
tim0_0_7 = tim1_0_0 + tim1_0_1;
tre0_2_7 = tre1_0_0 - tre1_0_1;
tim0_2_7 = tim1_0_0 - tim1_0_1;
tre0_1_7 = tre1_1_0 + tim1_1_1;
tim0_1_7 = tim1_1_0 - tre1_1_1;
tre0_3_7 = tre1_1_0 - tim1_1_1;
tim0_3_7 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[0]) = tre2_0_0 + tre2_0_1;
c_im(out[0]) = tim2_0_0 + tim2_0_1;
c_re(out[16 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[16 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[8 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[8 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[24 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[24 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[4 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[4 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[20 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[20 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[12 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[12 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[28 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[28 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_4 + tim0_1_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_4 - tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_1) + (((FFTW_REAL) FFTW_K195090322) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_1) - (((FFTW_REAL) FFTW_K195090322) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_1_5) + (((FFTW_REAL) FFTW_K831469612) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_1_5) - (((FFTW_REAL) FFTW_K831469612) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_2) + (((FFTW_REAL) FFTW_K382683432) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_2) - (((FFTW_REAL) FFTW_K382683432) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_6) + (((FFTW_REAL) FFTW_K923879532) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_3) + (((FFTW_REAL) FFTW_K555570233) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_3) - (((FFTW_REAL) FFTW_K555570233) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_1_7) + (((FFTW_REAL) FFTW_K980785280) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_1_7) - (((FFTW_REAL) FFTW_K980785280) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[17 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[17 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[9 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[9 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[25 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[25 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[5 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[5 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[21 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[21 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[13 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[13 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[29 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[29 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_2_0 + tim0_2_4;
tim1_0_0 = tim0_2_0 - tre0_2_4;
tre1_1_0 = tre0_2_0 - tim0_2_4;
tim1_1_0 = tim0_2_0 + tre0_2_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_1) + (((FFTW_REAL) FFTW_K382683432) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_1) - (((FFTW_REAL) FFTW_K382683432) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_5) - (((FFTW_REAL) FFTW_K382683432) * tre0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_5) + (((FFTW_REAL) FFTW_K923879532) * tre0_2_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_2 + tim0_2_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_2 - tre0_2_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_6 - tre0_2_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_6 + tre0_2_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_3) + (((FFTW_REAL) FFTW_K923879532) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_7) - (((FFTW_REAL) FFTW_K923879532) * tre0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_7) + (((FFTW_REAL) FFTW_K382683432) * tre0_2_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[2 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[2 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[18 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[18 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[10 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[10 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[26 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[26 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[6 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[6 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[22 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[22 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[14 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[14 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[30 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[30 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_4 - tre0_3_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_4 + tre0_3_4);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 - tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_1) + (((FFTW_REAL) FFTW_K555570233) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_1) - (((FFTW_REAL) FFTW_K555570233) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_3_5) - (((FFTW_REAL) FFTW_K980785280) * tre0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_3_5) + (((FFTW_REAL) FFTW_K195090322) * tre0_3_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_2) + (((FFTW_REAL) FFTW_K923879532) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_2) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_3_6) + (((FFTW_REAL) FFTW_K382683432) * tim0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_3_3) - (((FFTW_REAL) FFTW_K195090322) * tre0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_3_3) + (((FFTW_REAL) FFTW_K980785280) * tre0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_3_7) + (((FFTW_REAL) FFTW_K831469612) * tim0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_7) - (((FFTW_REAL) FFTW_K555570233) * tim0_3_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_1_0 - tim2_0_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = (-(tim2_0_0 + tim2_1_0));
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[3 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[3 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[19 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[19 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[11 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[11 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[27 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[27 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[7 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[7 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[23 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[23 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[15 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[15 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[31 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[31 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 16 FP additions and 0 FP multiplications */
void fftw_no_twiddle_4(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[2 * istride]);
tim1_1_0 = c_im(in[2 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[istride]);
tim1_0_0 = c_im(in[istride]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1;
c_im(out[0]) = tim0_0_0 + tim0_0_1;
c_re(out[2 * ostride]) = tre0_0_0 - tre0_0_1;
c_im(out[2 * ostride]) = tim0_0_0 - tim0_0_1;
c_re(out[ostride]) = tre0_1_0 + tim0_1_1;
c_im(out[ostride]) = tim0_1_0 - tre0_1_1;
c_re(out[3 * ostride]) = tre0_1_0 - tim0_1_1;
c_im(out[3 * ostride]) = tim0_1_0 + tre0_1_1;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 44 FP additions and 16 FP multiplications */
void fftw_no_twiddle_5(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_0 + tre0_3_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_2_0 - tim0_3_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[4 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_0 + tim0_3_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_4_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_3_0 - tre0_2_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[4 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_0 + tre0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_0 + tre0_4_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_3_0 - tim0_2_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[3 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_0 + tim0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_0 + tim0_4_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_4_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_2_0 - tre0_3_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[3 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 40 FP additions and 8 FP multiplications */
void fftw_no_twiddle_6(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[4 * istride]);
tim1_0_0 = c_im(in[4 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_1 - tim0_0_2);
c_re(out[4 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[2 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_2 - tre0_0_1);
c_im(out[4 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[2 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[3 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2;
c_im(out[3 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_1 + tre0_1_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_1_1 - tim0_1_2);
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[5 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_1 + tim0_1_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_1_2 - tre0_1_1);
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[5 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 928 FP additions and 248 FP multiplications */
void fftw_no_twiddle_64(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_4_1;
FFTW_REAL tim0_4_1;
FFTW_REAL tre0_4_2;
FFTW_REAL tim0_4_2;
FFTW_REAL tre0_4_3;
FFTW_REAL tim0_4_3;
FFTW_REAL tre0_4_4;
FFTW_REAL tim0_4_4;
FFTW_REAL tre0_4_5;
FFTW_REAL tim0_4_5;
FFTW_REAL tre0_4_6;
FFTW_REAL tim0_4_6;
FFTW_REAL tre0_4_7;
FFTW_REAL tim0_4_7;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_5_1;
FFTW_REAL tim0_5_1;
FFTW_REAL tre0_5_2;
FFTW_REAL tim0_5_2;
FFTW_REAL tre0_5_3;
FFTW_REAL tim0_5_3;
FFTW_REAL tre0_5_4;
FFTW_REAL tim0_5_4;
FFTW_REAL tre0_5_5;
FFTW_REAL tim0_5_5;
FFTW_REAL tre0_5_6;
FFTW_REAL tim0_5_6;
FFTW_REAL tre0_5_7;
FFTW_REAL tim0_5_7;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_6_1;
FFTW_REAL tim0_6_1;
FFTW_REAL tre0_6_2;
FFTW_REAL tim0_6_2;
FFTW_REAL tre0_6_3;
FFTW_REAL tim0_6_3;
FFTW_REAL tre0_6_4;
FFTW_REAL tim0_6_4;
FFTW_REAL tre0_6_5;
FFTW_REAL tim0_6_5;
FFTW_REAL tre0_6_6;
FFTW_REAL tim0_6_6;
FFTW_REAL tre0_6_7;
FFTW_REAL tim0_6_7;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_7_1;
FFTW_REAL tim0_7_1;
FFTW_REAL tre0_7_2;
FFTW_REAL tim0_7_2;
FFTW_REAL tre0_7_3;
FFTW_REAL tim0_7_3;
FFTW_REAL tre0_7_4;
FFTW_REAL tim0_7_4;
FFTW_REAL tre0_7_5;
FFTW_REAL tim0_7_5;
FFTW_REAL tre0_7_6;
FFTW_REAL tim0_7_6;
FFTW_REAL tre0_7_7;
FFTW_REAL tim0_7_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[0]);
tim2_0_0 = c_im(in[0]);
tre2_1_0 = c_re(in[32 * istride]);
tim2_1_0 = c_im(in[32 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[8 * istride]);
tim2_0_0 = c_im(in[8 * istride]);
tre2_1_0 = c_re(in[40 * istride]);
tim2_1_0 = c_im(in[40 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[16 * istride]);
tim2_0_0 = c_im(in[16 * istride]);
tre2_1_0 = c_re(in[48 * istride]);
tim2_1_0 = c_im(in[48 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[24 * istride]);
tim2_0_0 = c_im(in[24 * istride]);
tre2_1_0 = c_re(in[56 * istride]);
tim2_1_0 = c_im(in[56 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_0 = tre2_0_0 + tre2_0_1;
tim0_0_0 = tim2_0_0 + tim2_0_1;
tre0_4_0 = tre2_0_0 - tre2_0_1;
tim0_4_0 = tim2_0_0 - tim2_0_1;
tre0_2_0 = tre2_1_0 + tim2_1_1;
tim0_2_0 = tim2_1_0 - tre2_1_1;
tre0_6_0 = tre2_1_0 - tim2_1_1;
tim0_6_0 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_0 = tre2_0_0 + tre2_0_1;
tim0_1_0 = tim2_0_0 + tim2_0_1;
tre0_5_0 = tre2_0_0 - tre2_0_1;
tim0_5_0 = tim2_0_0 - tim2_0_1;
tre0_3_0 = tre2_1_0 + tim2_1_1;
tim0_3_0 = tim2_1_0 - tre2_1_1;
tre0_7_0 = tre2_1_0 - tim2_1_1;
tim0_7_0 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[istride]);
tim2_0_0 = c_im(in[istride]);
tre2_1_0 = c_re(in[33 * istride]);
tim2_1_0 = c_im(in[33 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[9 * istride]);
tim2_0_0 = c_im(in[9 * istride]);
tre2_1_0 = c_re(in[41 * istride]);
tim2_1_0 = c_im(in[41 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[17 * istride]);
tim2_0_0 = c_im(in[17 * istride]);
tre2_1_0 = c_re(in[49 * istride]);
tim2_1_0 = c_im(in[49 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[25 * istride]);
tim2_0_0 = c_im(in[25 * istride]);
tre2_1_0 = c_re(in[57 * istride]);
tim2_1_0 = c_im(in[57 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_1 = tre2_0_0 + tre2_0_1;
tim0_0_1 = tim2_0_0 + tim2_0_1;
tre0_4_1 = tre2_0_0 - tre2_0_1;
tim0_4_1 = tim2_0_0 - tim2_0_1;
tre0_2_1 = tre2_1_0 + tim2_1_1;
tim0_2_1 = tim2_1_0 - tre2_1_1;
tre0_6_1 = tre2_1_0 - tim2_1_1;
tim0_6_1 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_1 = tre2_0_0 + tre2_0_1;
tim0_1_1 = tim2_0_0 + tim2_0_1;
tre0_5_1 = tre2_0_0 - tre2_0_1;
tim0_5_1 = tim2_0_0 - tim2_0_1;
tre0_3_1 = tre2_1_0 + tim2_1_1;
tim0_3_1 = tim2_1_0 - tre2_1_1;
tre0_7_1 = tre2_1_0 - tim2_1_1;
tim0_7_1 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[2 * istride]);
tim2_0_0 = c_im(in[2 * istride]);
tre2_1_0 = c_re(in[34 * istride]);
tim2_1_0 = c_im(in[34 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[10 * istride]);
tim2_0_0 = c_im(in[10 * istride]);
tre2_1_0 = c_re(in[42 * istride]);
tim2_1_0 = c_im(in[42 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[18 * istride]);
tim2_0_0 = c_im(in[18 * istride]);
tre2_1_0 = c_re(in[50 * istride]);
tim2_1_0 = c_im(in[50 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[26 * istride]);
tim2_0_0 = c_im(in[26 * istride]);
tre2_1_0 = c_re(in[58 * istride]);
tim2_1_0 = c_im(in[58 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_2 = tre2_0_0 + tre2_0_1;
tim0_0_2 = tim2_0_0 + tim2_0_1;
tre0_4_2 = tre2_0_0 - tre2_0_1;
tim0_4_2 = tim2_0_0 - tim2_0_1;
tre0_2_2 = tre2_1_0 + tim2_1_1;
tim0_2_2 = tim2_1_0 - tre2_1_1;
tre0_6_2 = tre2_1_0 - tim2_1_1;
tim0_6_2 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_2 = tre2_0_0 + tre2_0_1;
tim0_1_2 = tim2_0_0 + tim2_0_1;
tre0_5_2 = tre2_0_0 - tre2_0_1;
tim0_5_2 = tim2_0_0 - tim2_0_1;
tre0_3_2 = tre2_1_0 + tim2_1_1;
tim0_3_2 = tim2_1_0 - tre2_1_1;
tre0_7_2 = tre2_1_0 - tim2_1_1;
tim0_7_2 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[3 * istride]);
tim2_0_0 = c_im(in[3 * istride]);
tre2_1_0 = c_re(in[35 * istride]);
tim2_1_0 = c_im(in[35 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[11 * istride]);
tim2_0_0 = c_im(in[11 * istride]);
tre2_1_0 = c_re(in[43 * istride]);
tim2_1_0 = c_im(in[43 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[19 * istride]);
tim2_0_0 = c_im(in[19 * istride]);
tre2_1_0 = c_re(in[51 * istride]);
tim2_1_0 = c_im(in[51 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[27 * istride]);
tim2_0_0 = c_im(in[27 * istride]);
tre2_1_0 = c_re(in[59 * istride]);
tim2_1_0 = c_im(in[59 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_3 = tre2_0_0 + tre2_0_1;
tim0_0_3 = tim2_0_0 + tim2_0_1;
tre0_4_3 = tre2_0_0 - tre2_0_1;
tim0_4_3 = tim2_0_0 - tim2_0_1;
tre0_2_3 = tre2_1_0 + tim2_1_1;
tim0_2_3 = tim2_1_0 - tre2_1_1;
tre0_6_3 = tre2_1_0 - tim2_1_1;
tim0_6_3 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_3 = tre2_0_0 + tre2_0_1;
tim0_1_3 = tim2_0_0 + tim2_0_1;
tre0_5_3 = tre2_0_0 - tre2_0_1;
tim0_5_3 = tim2_0_0 - tim2_0_1;
tre0_3_3 = tre2_1_0 + tim2_1_1;
tim0_3_3 = tim2_1_0 - tre2_1_1;
tre0_7_3 = tre2_1_0 - tim2_1_1;
tim0_7_3 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[4 * istride]);
tim2_0_0 = c_im(in[4 * istride]);
tre2_1_0 = c_re(in[36 * istride]);
tim2_1_0 = c_im(in[36 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[12 * istride]);
tim2_0_0 = c_im(in[12 * istride]);
tre2_1_0 = c_re(in[44 * istride]);
tim2_1_0 = c_im(in[44 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[20 * istride]);
tim2_0_0 = c_im(in[20 * istride]);
tre2_1_0 = c_re(in[52 * istride]);
tim2_1_0 = c_im(in[52 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[28 * istride]);
tim2_0_0 = c_im(in[28 * istride]);
tre2_1_0 = c_re(in[60 * istride]);
tim2_1_0 = c_im(in[60 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_4 = tre2_0_0 + tre2_0_1;
tim0_0_4 = tim2_0_0 + tim2_0_1;
tre0_4_4 = tre2_0_0 - tre2_0_1;
tim0_4_4 = tim2_0_0 - tim2_0_1;
tre0_2_4 = tre2_1_0 + tim2_1_1;
tim0_2_4 = tim2_1_0 - tre2_1_1;
tre0_6_4 = tre2_1_0 - tim2_1_1;
tim0_6_4 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_4 = tre2_0_0 + tre2_0_1;
tim0_1_4 = tim2_0_0 + tim2_0_1;
tre0_5_4 = tre2_0_0 - tre2_0_1;
tim0_5_4 = tim2_0_0 - tim2_0_1;
tre0_3_4 = tre2_1_0 + tim2_1_1;
tim0_3_4 = tim2_1_0 - tre2_1_1;
tre0_7_4 = tre2_1_0 - tim2_1_1;
tim0_7_4 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[5 * istride]);
tim2_0_0 = c_im(in[5 * istride]);
tre2_1_0 = c_re(in[37 * istride]);
tim2_1_0 = c_im(in[37 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[13 * istride]);
tim2_0_0 = c_im(in[13 * istride]);
tre2_1_0 = c_re(in[45 * istride]);
tim2_1_0 = c_im(in[45 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[21 * istride]);
tim2_0_0 = c_im(in[21 * istride]);
tre2_1_0 = c_re(in[53 * istride]);
tim2_1_0 = c_im(in[53 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[29 * istride]);
tim2_0_0 = c_im(in[29 * istride]);
tre2_1_0 = c_re(in[61 * istride]);
tim2_1_0 = c_im(in[61 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_5 = tre2_0_0 + tre2_0_1;
tim0_0_5 = tim2_0_0 + tim2_0_1;
tre0_4_5 = tre2_0_0 - tre2_0_1;
tim0_4_5 = tim2_0_0 - tim2_0_1;
tre0_2_5 = tre2_1_0 + tim2_1_1;
tim0_2_5 = tim2_1_0 - tre2_1_1;
tre0_6_5 = tre2_1_0 - tim2_1_1;
tim0_6_5 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_5 = tre2_0_0 + tre2_0_1;
tim0_1_5 = tim2_0_0 + tim2_0_1;
tre0_5_5 = tre2_0_0 - tre2_0_1;
tim0_5_5 = tim2_0_0 - tim2_0_1;
tre0_3_5 = tre2_1_0 + tim2_1_1;
tim0_3_5 = tim2_1_0 - tre2_1_1;
tre0_7_5 = tre2_1_0 - tim2_1_1;
tim0_7_5 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[6 * istride]);
tim2_0_0 = c_im(in[6 * istride]);
tre2_1_0 = c_re(in[38 * istride]);
tim2_1_0 = c_im(in[38 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[14 * istride]);
tim2_0_0 = c_im(in[14 * istride]);
tre2_1_0 = c_re(in[46 * istride]);
tim2_1_0 = c_im(in[46 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[22 * istride]);
tim2_0_0 = c_im(in[22 * istride]);
tre2_1_0 = c_re(in[54 * istride]);
tim2_1_0 = c_im(in[54 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[30 * istride]);
tim2_0_0 = c_im(in[30 * istride]);
tre2_1_0 = c_re(in[62 * istride]);
tim2_1_0 = c_im(in[62 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_6 = tre2_0_0 + tre2_0_1;
tim0_0_6 = tim2_0_0 + tim2_0_1;
tre0_4_6 = tre2_0_0 - tre2_0_1;
tim0_4_6 = tim2_0_0 - tim2_0_1;
tre0_2_6 = tre2_1_0 + tim2_1_1;
tim0_2_6 = tim2_1_0 - tre2_1_1;
tre0_6_6 = tre2_1_0 - tim2_1_1;
tim0_6_6 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_6 = tre2_0_0 + tre2_0_1;
tim0_1_6 = tim2_0_0 + tim2_0_1;
tre0_5_6 = tre2_0_0 - tre2_0_1;
tim0_5_6 = tim2_0_0 - tim2_0_1;
tre0_3_6 = tre2_1_0 + tim2_1_1;
tim0_3_6 = tim2_1_0 - tre2_1_1;
tre0_7_6 = tre2_1_0 - tim2_1_1;
tim0_7_6 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[7 * istride]);
tim2_0_0 = c_im(in[7 * istride]);
tre2_1_0 = c_re(in[39 * istride]);
tim2_1_0 = c_im(in[39 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[15 * istride]);
tim2_0_0 = c_im(in[15 * istride]);
tre2_1_0 = c_re(in[47 * istride]);
tim2_1_0 = c_im(in[47 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[23 * istride]);
tim2_0_0 = c_im(in[23 * istride]);
tre2_1_0 = c_re(in[55 * istride]);
tim2_1_0 = c_im(in[55 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[31 * istride]);
tim2_0_0 = c_im(in[31 * istride]);
tre2_1_0 = c_re(in[63 * istride]);
tim2_1_0 = c_im(in[63 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_7 = tre2_0_0 + tre2_0_1;
tim0_0_7 = tim2_0_0 + tim2_0_1;
tre0_4_7 = tre2_0_0 - tre2_0_1;
tim0_4_7 = tim2_0_0 - tim2_0_1;
tre0_2_7 = tre2_1_0 + tim2_1_1;
tim0_2_7 = tim2_1_0 - tre2_1_1;
tre0_6_7 = tre2_1_0 - tim2_1_1;
tim0_6_7 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_7 = tre2_0_0 + tre2_0_1;
tim0_1_7 = tim2_0_0 + tim2_0_1;
tre0_5_7 = tre2_0_0 - tre2_0_1;
tim0_5_7 = tim2_0_0 - tim2_0_1;
tre0_3_7 = tre2_1_0 + tim2_1_1;
tim0_3_7 = tim2_1_0 - tre2_1_1;
tre0_7_7 = tre2_1_0 - tim2_1_1;
tim0_7_7 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[0]) = tre2_0_0 + tre2_0_1;
c_im(out[0]) = tim2_0_0 + tim2_0_1;
c_re(out[32 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[32 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[16 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[16 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[48 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[48 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[8 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[8 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[40 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[40 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[24 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[24 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[56 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[56 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_4) + (((FFTW_REAL) FFTW_K382683432) * tim0_1_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_4) - (((FFTW_REAL) FFTW_K382683432) * tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tre0_1_1) + (((FFTW_REAL) FFTW_K098017140) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tim0_1_1) - (((FFTW_REAL) FFTW_K098017140) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_1_5) + (((FFTW_REAL) FFTW_K471396736) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_1_5) - (((FFTW_REAL) FFTW_K471396736) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_2) + (((FFTW_REAL) FFTW_K195090322) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_2) - (((FFTW_REAL) FFTW_K195090322) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_6) + (((FFTW_REAL) FFTW_K555570233) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_6) - (((FFTW_REAL) FFTW_K555570233) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_1_3) + (((FFTW_REAL) FFTW_K290284677) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_1_3) - (((FFTW_REAL) FFTW_K290284677) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_1_7) + (((FFTW_REAL) FFTW_K634393284) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_1_7) - (((FFTW_REAL) FFTW_K634393284) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[33 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[33 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[17 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[17 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[49 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[49 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[9 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[9 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[41 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[41 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[25 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[25 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[57 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[57 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_4 + tim0_2_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_4 - tre0_2_4);
tre1_0_0 = tre0_2_0 + tre2_1_0;
tim1_0_0 = tim0_2_0 + tim2_1_0;
tre1_1_0 = tre0_2_0 - tre2_1_0;
tim1_1_0 = tim0_2_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_2_1) + (((FFTW_REAL) FFTW_K195090322) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_2_1) - (((FFTW_REAL) FFTW_K195090322) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_2_5) + (((FFTW_REAL) FFTW_K831469612) * tim0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_2_5) - (((FFTW_REAL) FFTW_K831469612) * tre0_2_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_2) + (((FFTW_REAL) FFTW_K382683432) * tim0_2_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_2) - (((FFTW_REAL) FFTW_K382683432) * tre0_2_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_6) + (((FFTW_REAL) FFTW_K923879532) * tim0_2_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_2_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_2_3) + (((FFTW_REAL) FFTW_K555570233) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_2_3) - (((FFTW_REAL) FFTW_K555570233) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_2_7) + (((FFTW_REAL) FFTW_K980785280) * tim0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_2_7) - (((FFTW_REAL) FFTW_K980785280) * tre0_2_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[2 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[2 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[34 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[34 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[18 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[18 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[50 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[50 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[10 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[10 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[42 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[42 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[26 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[26 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[58 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[58 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_4) + (((FFTW_REAL) FFTW_K923879532) * tim0_3_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_4) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_4);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_3_1) + (((FFTW_REAL) FFTW_K290284677) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_3_1) - (((FFTW_REAL) FFTW_K290284677) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_3_5) + (((FFTW_REAL) FFTW_K995184726) * tim0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_3_5) - (((FFTW_REAL) FFTW_K995184726) * tre0_3_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_2) + (((FFTW_REAL) FFTW_K555570233) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_2) - (((FFTW_REAL) FFTW_K555570233) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_3_6) - (((FFTW_REAL) FFTW_K195090322) * tre0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_3_6) + (((FFTW_REAL) FFTW_K980785280) * tre0_3_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tre0_3_3) + (((FFTW_REAL) FFTW_K773010453) * tim0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tim0_3_3) - (((FFTW_REAL) FFTW_K773010453) * tre0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_3_7) - (((FFTW_REAL) FFTW_K471396736) * tre0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K471396736) * tim0_3_7) + (((FFTW_REAL) FFTW_K881921264) * tre0_3_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[3 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[3 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[35 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[35 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[19 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[19 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[51 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[51 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[11 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[11 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[43 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[43 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[27 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[27 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[59 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[59 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_4_0 + tim0_4_4;
tim1_0_0 = tim0_4_0 - tre0_4_4;
tre1_1_0 = tre0_4_0 - tim0_4_4;
tim1_1_0 = tim0_4_0 + tre0_4_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_1) + (((FFTW_REAL) FFTW_K382683432) * tim0_4_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_1) - (((FFTW_REAL) FFTW_K382683432) * tre0_4_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_5) - (((FFTW_REAL) FFTW_K382683432) * tre0_4_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_5) + (((FFTW_REAL) FFTW_K923879532) * tre0_4_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_2 + tim0_4_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_2 - tre0_4_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_6 - tre0_4_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_6 + tre0_4_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_3) + (((FFTW_REAL) FFTW_K923879532) * tim0_4_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_4_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_7) - (((FFTW_REAL) FFTW_K923879532) * tre0_4_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_7) + (((FFTW_REAL) FFTW_K382683432) * tre0_4_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[4 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[4 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[36 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[36 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[20 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[20 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[52 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[52 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[12 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[12 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[44 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[44 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[28 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[28 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[60 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[60 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_5_4) - (((FFTW_REAL) FFTW_K382683432) * tre0_5_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_5_4) + (((FFTW_REAL) FFTW_K923879532) * tre0_5_4);
tre1_0_0 = tre0_5_0 + tre2_1_0;
tim1_0_0 = tim0_5_0 - tim2_1_0;
tre1_1_0 = tre0_5_0 - tre2_1_0;
tim1_1_0 = tim0_5_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_5_1) + (((FFTW_REAL) FFTW_K471396736) * tim0_5_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_5_1) - (((FFTW_REAL) FFTW_K471396736) * tre0_5_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K634393284) * tim0_5_5) - (((FFTW_REAL) FFTW_K773010453) * tre0_5_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_5_5) + (((FFTW_REAL) FFTW_K634393284) * tre0_5_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_5_2) + (((FFTW_REAL) FFTW_K831469612) * tim0_5_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_5_2) - (((FFTW_REAL) FFTW_K831469612) * tre0_5_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_5_6) - (((FFTW_REAL) FFTW_K980785280) * tre0_5_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_5_6) + (((FFTW_REAL) FFTW_K195090322) * tre0_5_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_5_3) + (((FFTW_REAL) FFTW_K995184726) * tim0_5_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_5_3) - (((FFTW_REAL) FFTW_K995184726) * tre0_5_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_5_7) + (((FFTW_REAL) FFTW_K290284677) * tim0_5_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tre0_5_7) - (((FFTW_REAL) FFTW_K956940335) * tim0_5_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[5 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[5 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[37 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[37 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[21 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[21 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[53 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[53 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[13 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[13 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[45 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[45 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[29 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[29 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[61 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[61 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_6_4 - tre0_6_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_6_4 + tre0_6_4);
tre1_0_0 = tre0_6_0 + tre2_1_0;
tim1_0_0 = tim0_6_0 - tim2_1_0;
tre1_1_0 = tre0_6_0 - tre2_1_0;
tim1_1_0 = tim0_6_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_6_1) + (((FFTW_REAL) FFTW_K555570233) * tim0_6_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_6_1) - (((FFTW_REAL) FFTW_K555570233) * tre0_6_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_6_5) - (((FFTW_REAL) FFTW_K980785280) * tre0_6_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_6_5) + (((FFTW_REAL) FFTW_K195090322) * tre0_6_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_6_2) + (((FFTW_REAL) FFTW_K923879532) * tim0_6_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_6_2) - (((FFTW_REAL) FFTW_K923879532) * tre0_6_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_6_6) + (((FFTW_REAL) FFTW_K382683432) * tim0_6_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_6_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_6_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_6_3) - (((FFTW_REAL) FFTW_K195090322) * tre0_6_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_6_3) + (((FFTW_REAL) FFTW_K980785280) * tre0_6_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_6_7) + (((FFTW_REAL) FFTW_K831469612) * tim0_6_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_6_7) - (((FFTW_REAL) FFTW_K555570233) * tim0_6_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_1_0 - tim2_0_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = (-(tim2_0_0 + tim2_1_0));
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[6 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[6 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[38 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[38 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[22 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[22 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[54 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[54 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[14 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[14 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[46 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[46 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[30 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[30 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[62 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[62 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_7_4) - (((FFTW_REAL) FFTW_K923879532) * tre0_7_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_7_4) + (((FFTW_REAL) FFTW_K382683432) * tre0_7_4);
tre1_0_0 = tre0_7_0 + tre2_1_0;
tim1_0_0 = tim0_7_0 - tim2_1_0;
tre1_1_0 = tre0_7_0 - tre2_1_0;
tim1_1_0 = tim0_7_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_7_1) + (((FFTW_REAL) FFTW_K634393284) * tim0_7_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_7_1) - (((FFTW_REAL) FFTW_K634393284) * tre0_7_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_7_5) + (((FFTW_REAL) FFTW_K290284677) * tim0_7_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tre0_7_5) - (((FFTW_REAL) FFTW_K956940335) * tim0_7_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_7_2) + (((FFTW_REAL) FFTW_K980785280) * tim0_7_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_7_2) - (((FFTW_REAL) FFTW_K980785280) * tre0_7_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_7_6) + (((FFTW_REAL) FFTW_K831469612) * tim0_7_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_7_6) - (((FFTW_REAL) FFTW_K555570233) * tim0_7_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_7_3) - (((FFTW_REAL) FFTW_K471396736) * tre0_7_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K471396736) * tim0_7_3) + (((FFTW_REAL) FFTW_K881921264) * tre0_7_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_7_7) - (((FFTW_REAL) FFTW_K995184726) * tim0_7_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_7_7) + (((FFTW_REAL) FFTW_K995184726) * tre0_7_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_1_0 - tim2_0_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = (-(tim2_0_0 + tim2_1_0));
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[7 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[7 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[39 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[39 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[23 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[23 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[55 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[55 * ostride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(out[15 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[15 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[47 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[47 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[31 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[31 * ostride]) = tim2_1_0 - tre2_1_1;
c_re(out[63 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[63 * ostride]) = tim2_1_0 + tre2_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 90 FP additions and 36 FP multiplications */
void fftw_no_twiddle_7(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
tre0_5_0 = c_re(in[5 * istride]);
tim0_5_0 = c_im(in[5 * istride]);
tre0_6_0 = c_re(in[6 * istride]);
tim0_6_0 = c_im(in[6 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_2_0 + tre0_5_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_1_0 - tim0_6_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_2_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_3_0 - tim0_4_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[6 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_2_0 + tim0_5_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_6_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_5_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_4_0 - tre0_3_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[6 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_1_0 - tim0_6_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_5_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_4_0 - tim0_3_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[5 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_6_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_2_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_3_0 - tre0_4_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[5 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_1_0 - tim0_6_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_5_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_3_0 - tim0_4_0));
c_re(out[3 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[4 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_6_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_2_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_4_0 - tre0_3_0));
c_im(out[3 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[4 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 52 FP additions and 4 FP multiplications */
void fftw_no_twiddle_8(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[4 * istride]);
tim1_1_0 = c_im(in[4 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[istride]);
tim1_0_0 = c_im(in[istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[6 * istride]);
tim1_1_0 = c_im(in[6 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[3 * istride]);
tim1_0_0 = c_im(in[3 * istride]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(out[0]) = tre1_0_0 + tre1_0_1;
c_im(out[0]) = tim1_0_0 + tim1_0_1;
c_re(out[4 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[4 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[2 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[2 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[6 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[6 * ostride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_1_0 + tim0_1_2;
tim1_0_0 = tim0_1_0 - tre0_1_2;
tre1_1_0 = tre0_1_0 - tim0_1_2;
tim1_1_0 = tim0_1_0 + tre0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_1 + tim0_1_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_1 - tre0_1_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_3 - tre0_1_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_3 + tre0_1_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
c_re(out[ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[5 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[5 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[3 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[3 * ostride]) = tim1_1_0 - tre1_1_1;
c_re(out[7 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[7 * ostride]) = tim1_1_0 + tre1_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 92 FP additions and 40 FP multiplications */
void fftw_no_twiddle_9(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre1_2_0 = c_re(in[6 * istride]);
tim1_2_0 = c_im(in[6 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[istride]);
tim1_0_0 = c_im(in[istride]);
tre1_1_0 = c_re(in[4 * istride]);
tim1_1_0 = c_im(in[4 * istride]);
tre1_2_0 = c_re(in[7 * istride]);
tim1_2_0 = c_im(in[7 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre1_2_0 = c_re(in[8 * istride]);
tim1_2_0 = c_im(in[8 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_1 - tim0_0_2);
c_re(out[3 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[6 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_2 - tre0_0_1);
c_im(out[3 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[6 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tre0_1_1) + (((FFTW_REAL) FFTW_K642787609) * tim0_1_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tim0_1_1) - (((FFTW_REAL) FFTW_K642787609) * tre0_1_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_1_2) + (((FFTW_REAL) FFTW_K984807753) * tim0_1_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_1_2) - (((FFTW_REAL) FFTW_K984807753) * tre0_1_2);
c_re(out[ostride]) = tre0_1_0 + tre1_1_0 + tre1_2_0;
c_im(out[ostride]) = tim0_1_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
c_re(out[4 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[7 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
c_im(out[4 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[7 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_2_1) + (((FFTW_REAL) FFTW_K984807753) * tim0_2_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_2_1) - (((FFTW_REAL) FFTW_K984807753) * tre0_2_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K342020143) * tim0_2_2) - (((FFTW_REAL) FFTW_K939692620) * tre0_2_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K939692620) * tim0_2_2) + (((FFTW_REAL) FFTW_K342020143) * tre0_2_2);
c_re(out[2 * ostride]) = tre0_2_0 + tre1_1_0 + tre1_2_0;
c_im(out[2 * ostride]) = tim0_2_0 + tim1_1_0 - tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 + tim1_2_0);
c_re(out[5 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[8 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 + (((FFTW_REAL) FFTW_K499999999) * (tim1_2_0 - tim1_1_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
c_im(out[5 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[8 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 0 FP additions and 0 FP multiplications */
void fftwi_no_twiddle_1(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
c_re(out[0]) = tre0_0_0;
c_im(out[0]) = tim0_0_0;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 108 FP additions and 32 FP multiplications */
void fftwi_no_twiddle_10(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[4 * istride]);
tim1_0_0 = c_im(in[4 * istride]);
tre1_1_0 = c_re(in[9 * istride]);
tim1_1_0 = c_im(in[9 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[8 * istride]);
tim1_0_0 = c_im(in[8 * istride]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_4 = tre1_0_0 + tre1_1_0;
tim0_0_4 = tim1_0_0 + tim1_1_0;
tre0_1_4 = tre1_0_0 - tre1_1_0;
tim0_1_4 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_1 + tre0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_2 + tre0_0_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_0_4 - tim0_0_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_0_3 - tim0_0_2));
c_re(out[6 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[4 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_1 + tim0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_2 + tim0_0_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_0_1 - tre0_0_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_0_2 - tre0_0_3));
c_im(out[6 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[4 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_2 + tre0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_1 + tre0_0_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_0_4 - tim0_0_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_0_2 - tim0_0_3));
c_re(out[2 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[8 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_2 + tim0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_1 + tim0_0_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_0_1 - tre0_0_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_0_3 - tre0_0_2));
c_im(out[2 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[8 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[5 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4;
c_im(out[5 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_1 + tre0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_2 + tre0_1_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_4 - tim0_1_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_1_3 - tim0_1_2));
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[9 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_1 + tim0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_2 + tim0_1_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_1 - tre0_1_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_1_2 - tre0_1_3));
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[9 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_2 + tre0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_1 + tre0_1_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_4 - tim0_1_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_1_2 - tim0_1_3));
c_re(out[7 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[3 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_2 + tim0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_1 + tim0_1_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_1 - tre0_1_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_1_3 - tre0_1_2));
c_im(out[7 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[3 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 230 FP additions and 100 FP multiplications */
void fftwi_no_twiddle_11(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_8_0;
FFTW_REAL tim0_8_0;
FFTW_REAL tre0_9_0;
FFTW_REAL tim0_9_0;
FFTW_REAL tre0_10_0;
FFTW_REAL tim0_10_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
tre0_5_0 = c_re(in[5 * istride]);
tim0_5_0 = c_im(in[5 * istride]);
tre0_6_0 = c_re(in[6 * istride]);
tim0_6_0 = c_im(in[6 * istride]);
tre0_7_0 = c_re(in[7 * istride]);
tim0_7_0 = c_im(in[7 * istride]);
tre0_8_0 = c_re(in[8 * istride]);
tim0_8_0 = c_im(in[8 * istride]);
tre0_9_0 = c_re(in[9 * istride]);
tim0_9_0 = c_im(in[9 * istride]);
tre0_10_0 = c_re(in[10 * istride]);
tim0_10_0 = c_im(in[10 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0 + tre0_7_0 + tre0_8_0 + tre0_9_0 + tre0_10_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0 + tim0_7_0 + tim0_8_0 + tim0_9_0 + tim0_10_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tre0_1_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K415415013) * (tre0_2_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_3_0 + tre0_8_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K540640817) * (tim0_10_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_9_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_8_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_7_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_6_0 - tim0_5_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tim0_1_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K415415013) * (tim0_2_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_3_0 + tim0_8_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K540640817) * (tre0_1_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_2_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_3_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_4_0 - tre0_7_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_5_0 - tre0_6_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tre0_1_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K841253532) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_3_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_2_0 + tre0_9_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K909631995) * (tim0_10_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_9_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_3_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_4_0 - tim0_7_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_5_0 - tim0_6_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[9 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tim0_1_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K841253532) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_3_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_2_0 + tim0_9_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K909631995) * (tre0_1_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_2_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_8_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_7_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_6_0 - tre0_5_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[9 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tre0_3_0 + tre0_8_0)) + (((FFTW_REAL) FFTW_K841253532) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_2_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_1_0 + tre0_10_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K989821441) * (tim0_10_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_2_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_3_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_7_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_6_0 - tim0_5_0));
c_re(out[3 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[8 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K415415013) * (tim0_3_0 + tim0_8_0)) + (((FFTW_REAL) FFTW_K841253532) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_2_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_1_0 + tim0_10_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K989821441) * (tre0_1_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_9_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_8_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_4_0 - tre0_7_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_5_0 - tre0_6_0));
c_im(out[3 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[8 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tre0_3_0 + tre0_8_0)) + (((FFTW_REAL) FFTW_K415415013) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_2_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_1_0 + tre0_10_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K755749574) * (tim0_10_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_2_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_8_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K281732556) * (tim0_7_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_5_0 - tim0_6_0));
c_re(out[4 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[7 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tim0_3_0 + tim0_8_0)) + (((FFTW_REAL) FFTW_K415415013) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_2_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_1_0 + tim0_10_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K755749574) * (tre0_1_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_9_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_3_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K281732556) * (tre0_4_0 - tre0_7_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_6_0 - tre0_5_0));
c_im(out[4 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[7 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tre0_2_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K415415013) * (tre0_4_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tre0_5_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tre0_3_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K959492973) * (tre0_1_0 + tre0_10_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K281732556) * (tim0_10_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K540640817) * (tim0_2_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K755749574) * (tim0_8_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K909631995) * (tim0_4_0 - tim0_7_0)) + (((FFTW_REAL) FFTW_K989821441) * (tim0_6_0 - tim0_5_0));
c_re(out[5 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[6 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K841253532) * (tim0_2_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K415415013) * (tim0_4_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K142314838) * (tim0_5_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K654860733) * (tim0_3_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K959492973) * (tim0_1_0 + tim0_10_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K281732556) * (tre0_1_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K540640817) * (tre0_9_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K755749574) * (tre0_3_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K909631995) * (tre0_7_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K989821441) * (tre0_5_0 - tre0_6_0));
c_im(out[5 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[6 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 104 FP additions and 16 FP multiplications */
void fftwi_no_twiddle_12(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[4 * istride]);
tim1_1_0 = c_im(in[4 * istride]);
tre1_2_0 = c_re(in[8 * istride]);
tim1_2_0 = c_im(in[8 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[3 * istride]);
tim1_0_0 = c_im(in[3 * istride]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre1_2_0 = c_re(in[11 * istride]);
tim1_2_0 = c_im(in[11 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[10 * istride]);
tim1_1_0 = c_im(in[10 * istride]);
tre1_2_0 = c_re(in[2 * istride]);
tim1_2_0 = c_im(in[2 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[9 * istride]);
tim1_0_0 = c_im(in[9 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre1_2_0 = c_re(in[5 * istride]);
tim1_2_0 = c_im(in[5 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_3 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_3 = tre2_0_0 + tre2_1_0;
tre0_2_3 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_3 = tim2_0_0 + tim2_1_0;
tim0_2_3 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(out[0]) = tre1_0_0 + tre1_0_1;
c_im(out[0]) = tim1_0_0 + tim1_0_1;
c_re(out[6 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[6 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[9 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[9 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[3 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[3 * ostride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_1_0 + tre0_1_2;
tim1_0_0 = tim0_1_0 + tim0_1_2;
tre1_1_0 = tre0_1_0 - tre0_1_2;
tim1_1_0 = tim0_1_0 - tim0_1_2;
tre1_0_1 = tre0_1_1 + tre0_1_3;
tim1_0_1 = tim0_1_1 + tim0_1_3;
tre1_1_1 = tre0_1_1 - tre0_1_3;
tim1_1_1 = tim0_1_1 - tim0_1_3;
c_re(out[4 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[4 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[7 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[7 * ostride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_2_0 + tre0_2_2;
tim1_0_0 = tim0_2_0 + tim0_2_2;
tre1_1_0 = tre0_2_0 - tre0_2_2;
tim1_1_0 = tim0_2_0 - tim0_2_2;
tre1_0_1 = tre0_2_1 + tre0_2_3;
tim1_0_1 = tim0_2_1 + tim0_2_3;
tre1_1_1 = tre0_2_1 - tre0_2_3;
tim1_1_1 = tim0_2_1 - tim0_2_3;
c_re(out[8 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[8 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[2 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[2 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[5 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[5 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[11 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[11 * ostride]) = tim1_1_0 - tre1_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 324 FP additions and 144 FP multiplications */
void fftwi_no_twiddle_13(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_8_0;
FFTW_REAL tim0_8_0;
FFTW_REAL tre0_9_0;
FFTW_REAL tim0_9_0;
FFTW_REAL tre0_10_0;
FFTW_REAL tim0_10_0;
FFTW_REAL tre0_11_0;
FFTW_REAL tim0_11_0;
FFTW_REAL tre0_12_0;
FFTW_REAL tim0_12_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
tre0_5_0 = c_re(in[5 * istride]);
tim0_5_0 = c_im(in[5 * istride]);
tre0_6_0 = c_re(in[6 * istride]);
tim0_6_0 = c_im(in[6 * istride]);
tre0_7_0 = c_re(in[7 * istride]);
tim0_7_0 = c_im(in[7 * istride]);
tre0_8_0 = c_re(in[8 * istride]);
tim0_8_0 = c_im(in[8 * istride]);
tre0_9_0 = c_re(in[9 * istride]);
tim0_9_0 = c_im(in[9 * istride]);
tre0_10_0 = c_re(in[10 * istride]);
tim0_10_0 = c_im(in[10 * istride]);
tre0_11_0 = c_re(in[11 * istride]);
tim0_11_0 = c_im(in[11 * istride]);
tre0_12_0 = c_re(in[12 * istride]);
tim0_12_0 = c_im(in[12 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0 + tre0_7_0 + tre0_8_0 + tre0_9_0 + tre0_10_0 + tre0_11_0 + tre0_12_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0 + tim0_7_0 + tim0_8_0 + tim0_9_0 + tim0_10_0 + tim0_11_0 + tim0_12_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tre0_1_0 + tre0_12_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_2_0 + tre0_11_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_4_0 + tre0_9_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K464723172) * (tim0_12_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_11_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_10_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_9_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_8_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_7_0 - tim0_6_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[12 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tim0_1_0 + tim0_12_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_2_0 + tim0_11_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_4_0 + tim0_9_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K464723172) * (tre0_1_0 - tre0_12_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_2_0 - tre0_11_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_3_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_4_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_5_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_6_0 - tre0_7_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[12 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K568064746) * (tre0_1_0 + tre0_12_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_5_0 + tre0_8_0)) + (((FFTW_REAL) FFTW_K885456025) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_4_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_2_0 + tre0_11_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K822983865) * (tim0_12_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_11_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_10_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_4_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_5_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_6_0 - tim0_7_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[11 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K568064746) * (tim0_1_0 + tim0_12_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_5_0 + tim0_8_0)) + (((FFTW_REAL) FFTW_K885456025) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_4_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_2_0 + tim0_11_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K822983865) * (tre0_1_0 - tre0_12_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_2_0 - tre0_11_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_3_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_9_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_8_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_7_0 - tre0_6_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[11 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tre0_1_0 + tre0_12_0)) + (((FFTW_REAL) FFTW_K885456025) * (tre0_4_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_2_0 + tre0_11_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K992708874) * (tim0_12_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_11_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_3_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_4_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_8_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_7_0 - tim0_6_0));
c_re(out[3 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tim0_1_0 + tim0_12_0)) + (((FFTW_REAL) FFTW_K885456025) * (tim0_4_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_2_0 + tim0_11_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K992708874) * (tre0_1_0 - tre0_12_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_2_0 - tre0_11_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_10_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_9_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_5_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_6_0 - tre0_7_0));
c_im(out[3 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tre0_3_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_4_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_2_0 + tre0_11_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_1_0 + tre0_12_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K935016242) * (tim0_12_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_2_0 - tim0_11_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_3_0 - tim0_10_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_9_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_5_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_6_0 - tim0_7_0));
c_re(out[4 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[9 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tim0_3_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_4_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_2_0 + tim0_11_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_1_0 + tim0_12_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K935016242) * (tre0_1_0 - tre0_12_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_11_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_10_0 - tre0_3_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_4_0 - tre0_9_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_8_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_7_0 - tre0_6_0));
c_im(out[4 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[9 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tre0_2_0 + tre0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_3_0 + tre0_10_0)) + (((FFTW_REAL) FFTW_K885456025) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_4_0 + tre0_9_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_1_0 + tre0_12_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K663122658) * (tim0_12_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_2_0 - tim0_11_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_10_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K239315664) * (tim0_4_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_5_0 - tim0_8_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_7_0 - tim0_6_0));
c_re(out[5 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[8 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K120536680) * (tim0_2_0 + tim0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_3_0 + tim0_10_0)) + (((FFTW_REAL) FFTW_K885456025) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_4_0 + tim0_9_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_1_0 + tim0_12_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K663122658) * (tre0_1_0 - tre0_12_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_11_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_3_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K239315664) * (tre0_9_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_8_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_6_0 - tre0_7_0));
c_im(out[5 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[8 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tre0_2_0 + tre0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tre0_4_0 + tre0_9_0)) + (((FFTW_REAL) FFTW_K120536680) * (tre0_6_0 + tre0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tre0_5_0 + tre0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tre0_3_0 + tre0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tre0_1_0 + tre0_12_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K239315664) * (tim0_12_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K464723172) * (tim0_2_0 - tim0_11_0)) + (((FFTW_REAL) FFTW_K663122658) * (tim0_10_0 - tim0_3_0)) + (((FFTW_REAL) FFTW_K822983865) * (tim0_4_0 - tim0_9_0)) + (((FFTW_REAL) FFTW_K935016242) * (tim0_8_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K992708874) * (tim0_6_0 - tim0_7_0));
c_re(out[6 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[7 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K885456025) * (tim0_2_0 + tim0_11_0)) + (((FFTW_REAL) FFTW_K568064746) * (tim0_4_0 + tim0_9_0)) + (((FFTW_REAL) FFTW_K120536680) * (tim0_6_0 + tim0_7_0)) - (((FFTW_REAL) FFTW_K354604887) * (tim0_5_0 + tim0_8_0)) - (((FFTW_REAL) FFTW_K748510748) * (tim0_3_0 + tim0_10_0)) - (((FFTW_REAL) FFTW_K970941817) * (tim0_1_0 + tim0_12_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K239315664) * (tre0_1_0 - tre0_12_0)) + (((FFTW_REAL) FFTW_K464723172) * (tre0_11_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K663122658) * (tre0_3_0 - tre0_10_0)) + (((FFTW_REAL) FFTW_K822983865) * (tre0_9_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K935016242) * (tre0_5_0 - tre0_8_0)) + (((FFTW_REAL) FFTW_K992708874) * (tre0_7_0 - tre0_6_0));
c_im(out[6 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[7 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 208 FP additions and 72 FP multiplications */
void fftwi_no_twiddle_14(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[9 * istride]);
tim1_1_0 = c_im(in[9 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[4 * istride]);
tim1_0_0 = c_im(in[4 * istride]);
tre1_1_0 = c_re(in[11 * istride]);
tim1_1_0 = c_im(in[11 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[13 * istride]);
tim1_1_0 = c_im(in[13 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[8 * istride]);
tim1_0_0 = c_im(in[8 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre0_0_4 = tre1_0_0 + tre1_1_0;
tim0_0_4 = tim1_0_0 + tim1_1_0;
tre0_1_4 = tre1_0_0 - tre1_1_0;
tim0_1_4 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[10 * istride]);
tim1_0_0 = c_im(in[10 * istride]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_5 = tre1_0_0 + tre1_1_0;
tim0_0_5 = tim1_0_0 + tim1_1_0;
tre0_1_5 = tre1_0_0 - tre1_1_0;
tim0_1_5 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[12 * istride]);
tim1_0_0 = c_im(in[12 * istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_6 = tre1_0_0 + tre1_1_0;
tim0_0_6 = tim1_0_0 + tim1_1_0;
tre0_1_6 = tre1_0_0 - tre1_1_0;
tim0_1_6 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4 + tre0_0_5 + tre0_0_6;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4 + tim0_0_5 + tim0_0_6;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_0_1 + tre0_0_6)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_0_3 + tre0_0_4)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_0_2 + tre0_0_5));
tre2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_0_6 - tim0_0_1)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_0_5 - tim0_0_2)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_0_4 - tim0_0_3));
c_re(out[8 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[6 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_0_1 + tim0_0_6)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_0_3 + tim0_0_4)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_0_2 + tim0_0_5));
tim2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_0_1 - tre0_0_6)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_0_2 - tre0_0_5)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_0_3 - tre0_0_4));
c_im(out[8 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[6 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_0_3 + tre0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_0_2 + tre0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_0_1 + tre0_0_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_0_6 - tim0_0_1)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_0_2 - tim0_0_5)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_0_3 - tim0_0_4));
c_re(out[2 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[12 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_0_3 + tim0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_0_2 + tim0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_0_1 + tim0_0_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_0_1 - tre0_0_6)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_0_5 - tre0_0_2)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_0_4 - tre0_0_3));
c_im(out[2 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[12 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_0_2 + tre0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_0_3 + tre0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_0_1 + tre0_0_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_0_6 - tim0_0_1)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_0_2 - tim0_0_5)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_0_4 - tim0_0_3));
c_re(out[10 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[4 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_0_2 + tim0_0_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_0_3 + tim0_0_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_0_1 + tim0_0_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_0_1 - tre0_0_6)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_0_5 - tre0_0_2)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_0_3 - tre0_0_4));
c_im(out[10 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[4 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[7 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4 + tre0_1_5 + tre0_1_6;
c_im(out[7 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4 + tim0_1_5 + tim0_1_6;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_1 + tre0_1_6)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_3 + tre0_1_4)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_2 + tre0_1_5));
tre2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_1_6 - tim0_1_1)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_1_5 - tim0_1_2)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_1_4 - tim0_1_3));
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[13 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_1 + tim0_1_6)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_3 + tim0_1_4)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_2 + tim0_1_5));
tim2_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_1_1 - tre0_1_6)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_1_2 - tre0_1_5)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_1_3 - tre0_1_4));
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[13 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_3 + tre0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_2 + tre0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_1 + tre0_1_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_1_6 - tim0_1_1)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_1_2 - tim0_1_5)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_1_3 - tim0_1_4));
c_re(out[9 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[5 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_3 + tim0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_2 + tim0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_1 + tim0_1_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_1_1 - tre0_1_6)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_1_5 - tre0_1_2)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_1_4 - tre0_1_3));
c_im(out[9 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[5 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_2 + tre0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_3 + tre0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_1 + tre0_1_6));
tre2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_1_6 - tim0_1_1)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_1_2 - tim0_1_5)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_1_4 - tim0_1_3));
c_re(out[3 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[11 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_2 + tim0_1_5)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_3 + tim0_1_4)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_1 + tim0_1_6));
tim2_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_1_1 - tre0_1_6)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_1_5 - tre0_1_2)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_1_3 - tre0_1_4));
c_im(out[3 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[11 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 202 FP additions and 68 FP multiplications */
void fftwi_no_twiddle_15(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre1_2_0 = c_re(in[10 * istride]);
tim1_2_0 = c_im(in[10 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[3 * istride]);
tim1_0_0 = c_im(in[3 * istride]);
tre1_1_0 = c_re(in[8 * istride]);
tim1_1_0 = c_im(in[8 * istride]);
tre1_2_0 = c_re(in[13 * istride]);
tim1_2_0 = c_im(in[13 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[6 * istride]);
tim1_0_0 = c_im(in[6 * istride]);
tre1_1_0 = c_re(in[11 * istride]);
tim1_1_0 = c_im(in[11 * istride]);
tre1_2_0 = c_re(in[istride]);
tim1_2_0 = c_im(in[istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[9 * istride]);
tim1_0_0 = c_im(in[9 * istride]);
tre1_1_0 = c_re(in[14 * istride]);
tim1_1_0 = c_im(in[14 * istride]);
tre1_2_0 = c_re(in[4 * istride]);
tim1_2_0 = c_im(in[4 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_3 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_3 = tre2_0_0 + tre2_1_0;
tre0_2_3 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_3 = tim2_0_0 + tim2_1_0;
tim0_2_3 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[12 * istride]);
tim1_0_0 = c_im(in[12 * istride]);
tre1_1_0 = c_re(in[2 * istride]);
tim1_1_0 = c_im(in[2 * istride]);
tre1_2_0 = c_re(in[7 * istride]);
tim1_2_0 = c_im(in[7 * istride]);
tre0_0_4 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_4 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_4 = tre2_0_0 + tre2_1_0;
tre0_2_4 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_4 = tim2_0_0 + tim2_1_0;
tim0_2_4 = tim2_0_0 - tim2_1_0;
}
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_1 + tre0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_2 + tre0_0_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_0_4 - tim0_0_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_0_3 - tim0_0_2));
c_re(out[6 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[9 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_1 + tim0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_2 + tim0_0_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_0_1 - tre0_0_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_0_2 - tre0_0_3));
c_im(out[6 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[9 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_2 + tre0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_1 + tre0_0_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_0_4 - tim0_0_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_0_2 - tim0_0_3));
c_re(out[12 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[3 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_2 + tim0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_1 + tim0_0_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_0_1 - tre0_0_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_0_3 - tre0_0_2));
c_im(out[12 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[3 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[10 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4;
c_im(out[10 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_1 + tre0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_2 + tre0_1_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_4 - tim0_1_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_1_3 - tim0_1_2));
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[4 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_1 + tim0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_2 + tim0_1_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_1 - tre0_1_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_1_2 - tre0_1_3));
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[4 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_2 + tre0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_1 + tre0_1_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_4 - tim0_1_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_1_2 - tim0_1_3));
c_re(out[7 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[13 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_2 + tim0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_1 + tim0_1_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_1 - tre0_1_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_1_3 - tre0_1_2));
c_im(out[7 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[13 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[5 * ostride]) = tre0_2_0 + tre0_2_1 + tre0_2_2 + tre0_2_3 + tre0_2_4;
c_im(out[5 * ostride]) = tim0_2_0 + tim0_2_1 + tim0_2_2 + tim0_2_3 + tim0_2_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_1 + tre0_2_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_2 + tre0_2_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_2_4 - tim0_2_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_2_3 - tim0_2_2));
c_re(out[11 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[14 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_1 + tim0_2_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_2 + tim0_2_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_2_1 - tre0_2_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_2_2 - tre0_2_3));
c_im(out[11 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[14 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_2 + tre0_2_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_1 + tre0_2_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_2_4 - tim0_2_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_2_2 - tim0_2_3));
c_re(out[2 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[8 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_2 + tim0_2_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_1 + tim0_2_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_2_1 - tre0_2_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_2_3 - tre0_2_2));
c_im(out[2 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[8 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 144 FP additions and 24 FP multiplications */
void fftwi_no_twiddle_16(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[0]);
tim2_0_0 = c_im(in[0]);
tre2_1_0 = c_re(in[8 * istride]);
tim2_1_0 = c_im(in[8 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[4 * istride]);
tim2_0_0 = c_im(in[4 * istride]);
tre2_1_0 = c_re(in[12 * istride]);
tim2_1_0 = c_im(in[12 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 - tim1_1_1;
tim0_1_0 = tim1_1_0 + tre1_1_1;
tre0_3_0 = tre1_1_0 + tim1_1_1;
tim0_3_0 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[istride]);
tim2_0_0 = c_im(in[istride]);
tre2_1_0 = c_re(in[9 * istride]);
tim2_1_0 = c_im(in[9 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[5 * istride]);
tim2_0_0 = c_im(in[5 * istride]);
tre2_1_0 = c_re(in[13 * istride]);
tim2_1_0 = c_im(in[13 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 - tim1_1_1;
tim0_1_1 = tim1_1_0 + tre1_1_1;
tre0_3_1 = tre1_1_0 + tim1_1_1;
tim0_3_1 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[2 * istride]);
tim2_0_0 = c_im(in[2 * istride]);
tre2_1_0 = c_re(in[10 * istride]);
tim2_1_0 = c_im(in[10 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[6 * istride]);
tim2_0_0 = c_im(in[6 * istride]);
tre2_1_0 = c_re(in[14 * istride]);
tim2_1_0 = c_im(in[14 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 - tim1_1_1;
tim0_1_2 = tim1_1_0 + tre1_1_1;
tre0_3_2 = tre1_1_0 + tim1_1_1;
tim0_3_2 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[3 * istride]);
tim2_0_0 = c_im(in[3 * istride]);
tre2_1_0 = c_re(in[11 * istride]);
tim2_1_0 = c_im(in[11 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[7 * istride]);
tim2_0_0 = c_im(in[7 * istride]);
tre2_1_0 = c_re(in[15 * istride]);
tim2_1_0 = c_im(in[15 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 - tim1_1_1;
tim0_1_3 = tim1_1_0 + tre1_1_1;
tre0_3_3 = tre1_1_0 + tim1_1_1;
tim0_3_3 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(out[0]) = tre1_0_0 + tre1_0_1;
c_im(out[0]) = tim1_0_0 + tim1_0_1;
c_re(out[8 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[8 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[4 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[4 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[12 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[12 * ostride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_2 - tim0_1_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_2 + tre0_1_2);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_1) - (((FFTW_REAL) FFTW_K382683432) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_1) + (((FFTW_REAL) FFTW_K382683432) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_1_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_3) + (((FFTW_REAL) FFTW_K923879532) * tre0_1_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(out[ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[9 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[9 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[5 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[5 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[13 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[13 * ostride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_2_0 - tim0_2_2;
tim1_0_0 = tim0_2_0 + tre0_2_2;
tre1_1_0 = tre0_2_0 + tim0_2_2;
tim1_1_0 = tim0_2_0 - tre0_2_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_1 - tim0_2_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_1 + tre0_2_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_3 + tim0_2_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_3 - tim0_2_3);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(out[2 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[2 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[10 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[10 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[6 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[6 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[14 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[14 * ostride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_2 + tim0_3_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_2 - tim0_3_2);
tre1_0_0 = tre0_3_0 - tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 + tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_1) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_1) + (((FFTW_REAL) FFTW_K923879532) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_3_3) + (((FFTW_REAL) FFTW_K382683432) * tre0_3_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
c_re(out[3 * ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[3 * ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[11 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[11 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[7 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[7 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[15 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[15 * ostride]) = tim1_1_0 - tre1_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 4 FP additions and 0 FP multiplications */
void fftwi_no_twiddle_2(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0;
c_re(out[ostride]) = tre0_0_0 - tre0_1_0;
c_im(out[ostride]) = tim0_0_0 - tim0_1_0;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 14 FP additions and 4 FP multiplications */
void fftwi_no_twiddle_3(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_0 + tre0_2_0));
tre1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_2_0 - tim0_1_0);
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[2 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_0 + tim0_2_0));
tim1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_1_0 - tre0_2_0);
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[2 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 376 FP additions and 88 FP multiplications */
void fftwi_no_twiddle_32(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[0]);
tim2_0_0 = c_im(in[0]);
tre2_1_0 = c_re(in[16 * istride]);
tim2_1_0 = c_im(in[16 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[8 * istride]);
tim2_0_0 = c_im(in[8 * istride]);
tre2_1_0 = c_re(in[24 * istride]);
tim2_1_0 = c_im(in[24 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 - tim1_1_1;
tim0_1_0 = tim1_1_0 + tre1_1_1;
tre0_3_0 = tre1_1_0 + tim1_1_1;
tim0_3_0 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[istride]);
tim2_0_0 = c_im(in[istride]);
tre2_1_0 = c_re(in[17 * istride]);
tim2_1_0 = c_im(in[17 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[9 * istride]);
tim2_0_0 = c_im(in[9 * istride]);
tre2_1_0 = c_re(in[25 * istride]);
tim2_1_0 = c_im(in[25 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 - tim1_1_1;
tim0_1_1 = tim1_1_0 + tre1_1_1;
tre0_3_1 = tre1_1_0 + tim1_1_1;
tim0_3_1 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[2 * istride]);
tim2_0_0 = c_im(in[2 * istride]);
tre2_1_0 = c_re(in[18 * istride]);
tim2_1_0 = c_im(in[18 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[10 * istride]);
tim2_0_0 = c_im(in[10 * istride]);
tre2_1_0 = c_re(in[26 * istride]);
tim2_1_0 = c_im(in[26 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 - tim1_1_1;
tim0_1_2 = tim1_1_0 + tre1_1_1;
tre0_3_2 = tre1_1_0 + tim1_1_1;
tim0_3_2 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[3 * istride]);
tim2_0_0 = c_im(in[3 * istride]);
tre2_1_0 = c_re(in[19 * istride]);
tim2_1_0 = c_im(in[19 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[11 * istride]);
tim2_0_0 = c_im(in[11 * istride]);
tre2_1_0 = c_re(in[27 * istride]);
tim2_1_0 = c_im(in[27 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 - tim1_1_1;
tim0_1_3 = tim1_1_0 + tre1_1_1;
tre0_3_3 = tre1_1_0 + tim1_1_1;
tim0_3_3 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[4 * istride]);
tim2_0_0 = c_im(in[4 * istride]);
tre2_1_0 = c_re(in[20 * istride]);
tim2_1_0 = c_im(in[20 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[12 * istride]);
tim2_0_0 = c_im(in[12 * istride]);
tre2_1_0 = c_re(in[28 * istride]);
tim2_1_0 = c_im(in[28 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_4 = tre1_0_0 + tre1_0_1;
tim0_0_4 = tim1_0_0 + tim1_0_1;
tre0_2_4 = tre1_0_0 - tre1_0_1;
tim0_2_4 = tim1_0_0 - tim1_0_1;
tre0_1_4 = tre1_1_0 - tim1_1_1;
tim0_1_4 = tim1_1_0 + tre1_1_1;
tre0_3_4 = tre1_1_0 + tim1_1_1;
tim0_3_4 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[5 * istride]);
tim2_0_0 = c_im(in[5 * istride]);
tre2_1_0 = c_re(in[21 * istride]);
tim2_1_0 = c_im(in[21 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[13 * istride]);
tim2_0_0 = c_im(in[13 * istride]);
tre2_1_0 = c_re(in[29 * istride]);
tim2_1_0 = c_im(in[29 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_5 = tre1_0_0 + tre1_0_1;
tim0_0_5 = tim1_0_0 + tim1_0_1;
tre0_2_5 = tre1_0_0 - tre1_0_1;
tim0_2_5 = tim1_0_0 - tim1_0_1;
tre0_1_5 = tre1_1_0 - tim1_1_1;
tim0_1_5 = tim1_1_0 + tre1_1_1;
tre0_3_5 = tre1_1_0 + tim1_1_1;
tim0_3_5 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[6 * istride]);
tim2_0_0 = c_im(in[6 * istride]);
tre2_1_0 = c_re(in[22 * istride]);
tim2_1_0 = c_im(in[22 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[14 * istride]);
tim2_0_0 = c_im(in[14 * istride]);
tre2_1_0 = c_re(in[30 * istride]);
tim2_1_0 = c_im(in[30 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_6 = tre1_0_0 + tre1_0_1;
tim0_0_6 = tim1_0_0 + tim1_0_1;
tre0_2_6 = tre1_0_0 - tre1_0_1;
tim0_2_6 = tim1_0_0 - tim1_0_1;
tre0_1_6 = tre1_1_0 - tim1_1_1;
tim0_1_6 = tim1_1_0 + tre1_1_1;
tre0_3_6 = tre1_1_0 + tim1_1_1;
tim0_3_6 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[7 * istride]);
tim2_0_0 = c_im(in[7 * istride]);
tre2_1_0 = c_re(in[23 * istride]);
tim2_1_0 = c_im(in[23 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[15 * istride]);
tim2_0_0 = c_im(in[15 * istride]);
tre2_1_0 = c_re(in[31 * istride]);
tim2_1_0 = c_im(in[31 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_7 = tre1_0_0 + tre1_0_1;
tim0_0_7 = tim1_0_0 + tim1_0_1;
tre0_2_7 = tre1_0_0 - tre1_0_1;
tim0_2_7 = tim1_0_0 - tim1_0_1;
tre0_1_7 = tre1_1_0 - tim1_1_1;
tim0_1_7 = tim1_1_0 + tre1_1_1;
tre0_3_7 = tre1_1_0 + tim1_1_1;
tim0_3_7 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[0]) = tre2_0_0 + tre2_0_1;
c_im(out[0]) = tim2_0_0 + tim2_0_1;
c_re(out[16 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[16 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[8 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[8 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[24 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[24 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[4 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[4 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[20 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[20 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[12 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[12 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[28 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[28 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_4 - tim0_1_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_4 + tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_1) - (((FFTW_REAL) FFTW_K195090322) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_1) + (((FFTW_REAL) FFTW_K195090322) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_1_5) - (((FFTW_REAL) FFTW_K831469612) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_1_5) + (((FFTW_REAL) FFTW_K831469612) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_2) - (((FFTW_REAL) FFTW_K382683432) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_2) + (((FFTW_REAL) FFTW_K382683432) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_6) + (((FFTW_REAL) FFTW_K923879532) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_3) - (((FFTW_REAL) FFTW_K555570233) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_3) + (((FFTW_REAL) FFTW_K555570233) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_1_7) - (((FFTW_REAL) FFTW_K980785280) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_1_7) + (((FFTW_REAL) FFTW_K980785280) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[17 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[17 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[9 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[9 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[25 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[25 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[5 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[5 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[21 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[21 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[13 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[13 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[29 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[29 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_2_0 - tim0_2_4;
tim1_0_0 = tim0_2_0 + tre0_2_4;
tre1_1_0 = tre0_2_0 + tim0_2_4;
tim1_1_0 = tim0_2_0 - tre0_2_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_1) - (((FFTW_REAL) FFTW_K382683432) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_1) + (((FFTW_REAL) FFTW_K382683432) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_5) + (((FFTW_REAL) FFTW_K923879532) * tim0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_5) - (((FFTW_REAL) FFTW_K382683432) * tim0_2_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_2 - tim0_2_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_2 + tre0_2_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_6 + tim0_2_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_6 - tim0_2_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_3) + (((FFTW_REAL) FFTW_K923879532) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_7) + (((FFTW_REAL) FFTW_K382683432) * tim0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_7) - (((FFTW_REAL) FFTW_K923879532) * tim0_2_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[2 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[2 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[18 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[18 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[10 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[10 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[26 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[26 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[6 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[6 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[22 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[22 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[14 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[14 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[30 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[30 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_4 + tim0_3_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_4 - tim0_3_4);
tre1_0_0 = tre0_3_0 - tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 + tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_1) - (((FFTW_REAL) FFTW_K555570233) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_1) + (((FFTW_REAL) FFTW_K555570233) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_3_5) + (((FFTW_REAL) FFTW_K195090322) * tim0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_3_5) - (((FFTW_REAL) FFTW_K980785280) * tim0_3_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_2) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_2) + (((FFTW_REAL) FFTW_K923879532) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_3_6) + (((FFTW_REAL) FFTW_K382683432) * tre0_3_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_3_3) + (((FFTW_REAL) FFTW_K980785280) * tim0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_3_3) - (((FFTW_REAL) FFTW_K195090322) * tim0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_7) - (((FFTW_REAL) FFTW_K555570233) * tre0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_3_7) + (((FFTW_REAL) FFTW_K831469612) * tre0_3_7);
tre1_0_3 = tre2_1_0 - tre2_0_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = (-(tre2_0_0 + tre2_1_0));
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[3 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[3 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[19 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[19 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[11 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[11 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[27 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[27 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[7 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[7 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[23 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[23 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[15 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[15 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[31 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[31 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 16 FP additions and 0 FP multiplications */
void fftwi_no_twiddle_4(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[2 * istride]);
tim1_1_0 = c_im(in[2 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[istride]);
tim1_0_0 = c_im(in[istride]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1;
c_im(out[0]) = tim0_0_0 + tim0_0_1;
c_re(out[2 * ostride]) = tre0_0_0 - tre0_0_1;
c_im(out[2 * ostride]) = tim0_0_0 - tim0_0_1;
c_re(out[ostride]) = tre0_1_0 - tim0_1_1;
c_im(out[ostride]) = tim0_1_0 + tre0_1_1;
c_re(out[3 * ostride]) = tre0_1_0 + tim0_1_1;
c_im(out[3 * ostride]) = tim0_1_0 - tre0_1_1;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 44 FP additions and 16 FP multiplications */
void fftwi_no_twiddle_5(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_0 + tre0_3_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_4_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_3_0 - tim0_2_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[4 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_0 + tim0_3_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_2_0 - tre0_3_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[4 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_0 + tre0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_0 + tre0_4_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_4_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_2_0 - tim0_3_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[3 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_0 + tim0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_0 + tim0_4_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_3_0 - tre0_2_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[3 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 40 FP additions and 8 FP multiplications */
void fftwi_no_twiddle_6(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[4 * istride]);
tim1_0_0 = c_im(in[4 * istride]);
tre1_1_0 = c_re(in[istride]);
tim1_1_0 = c_im(in[istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_2 - tim0_0_1);
c_re(out[4 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[2 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_1 - tre0_0_2);
c_im(out[4 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[2 * ostride]) = tim2_0_0 - tim2_1_0;
}
c_re(out[3 * ostride]) = tre0_1_0 + tre0_1_1 + tre0_1_2;
c_im(out[3 * ostride]) = tim0_1_0 + tim0_1_1 + tim0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_1 + tre0_1_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_1_2 - tim0_1_1);
c_re(out[ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[5 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_1 + tim0_1_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_1_1 - tre0_1_2);
c_im(out[ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[5 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 928 FP additions and 248 FP multiplications */
void fftwi_no_twiddle_64(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_4_1;
FFTW_REAL tim0_4_1;
FFTW_REAL tre0_4_2;
FFTW_REAL tim0_4_2;
FFTW_REAL tre0_4_3;
FFTW_REAL tim0_4_3;
FFTW_REAL tre0_4_4;
FFTW_REAL tim0_4_4;
FFTW_REAL tre0_4_5;
FFTW_REAL tim0_4_5;
FFTW_REAL tre0_4_6;
FFTW_REAL tim0_4_6;
FFTW_REAL tre0_4_7;
FFTW_REAL tim0_4_7;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_5_1;
FFTW_REAL tim0_5_1;
FFTW_REAL tre0_5_2;
FFTW_REAL tim0_5_2;
FFTW_REAL tre0_5_3;
FFTW_REAL tim0_5_3;
FFTW_REAL tre0_5_4;
FFTW_REAL tim0_5_4;
FFTW_REAL tre0_5_5;
FFTW_REAL tim0_5_5;
FFTW_REAL tre0_5_6;
FFTW_REAL tim0_5_6;
FFTW_REAL tre0_5_7;
FFTW_REAL tim0_5_7;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_6_1;
FFTW_REAL tim0_6_1;
FFTW_REAL tre0_6_2;
FFTW_REAL tim0_6_2;
FFTW_REAL tre0_6_3;
FFTW_REAL tim0_6_3;
FFTW_REAL tre0_6_4;
FFTW_REAL tim0_6_4;
FFTW_REAL tre0_6_5;
FFTW_REAL tim0_6_5;
FFTW_REAL tre0_6_6;
FFTW_REAL tim0_6_6;
FFTW_REAL tre0_6_7;
FFTW_REAL tim0_6_7;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_7_1;
FFTW_REAL tim0_7_1;
FFTW_REAL tre0_7_2;
FFTW_REAL tim0_7_2;
FFTW_REAL tre0_7_3;
FFTW_REAL tim0_7_3;
FFTW_REAL tre0_7_4;
FFTW_REAL tim0_7_4;
FFTW_REAL tre0_7_5;
FFTW_REAL tim0_7_5;
FFTW_REAL tre0_7_6;
FFTW_REAL tim0_7_6;
FFTW_REAL tre0_7_7;
FFTW_REAL tim0_7_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[0]);
tim2_0_0 = c_im(in[0]);
tre2_1_0 = c_re(in[32 * istride]);
tim2_1_0 = c_im(in[32 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[8 * istride]);
tim2_0_0 = c_im(in[8 * istride]);
tre2_1_0 = c_re(in[40 * istride]);
tim2_1_0 = c_im(in[40 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[16 * istride]);
tim2_0_0 = c_im(in[16 * istride]);
tre2_1_0 = c_re(in[48 * istride]);
tim2_1_0 = c_im(in[48 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[24 * istride]);
tim2_0_0 = c_im(in[24 * istride]);
tre2_1_0 = c_re(in[56 * istride]);
tim2_1_0 = c_im(in[56 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_0 = tre2_0_0 + tre2_0_1;
tim0_0_0 = tim2_0_0 + tim2_0_1;
tre0_4_0 = tre2_0_0 - tre2_0_1;
tim0_4_0 = tim2_0_0 - tim2_0_1;
tre0_2_0 = tre2_1_0 - tim2_1_1;
tim0_2_0 = tim2_1_0 + tre2_1_1;
tre0_6_0 = tre2_1_0 + tim2_1_1;
tim0_6_0 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_0 = tre2_0_0 + tre2_0_1;
tim0_1_0 = tim2_0_0 + tim2_0_1;
tre0_5_0 = tre2_0_0 - tre2_0_1;
tim0_5_0 = tim2_0_0 - tim2_0_1;
tre0_3_0 = tre2_1_0 - tim2_1_1;
tim0_3_0 = tim2_1_0 + tre2_1_1;
tre0_7_0 = tre2_1_0 + tim2_1_1;
tim0_7_0 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[istride]);
tim2_0_0 = c_im(in[istride]);
tre2_1_0 = c_re(in[33 * istride]);
tim2_1_0 = c_im(in[33 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[9 * istride]);
tim2_0_0 = c_im(in[9 * istride]);
tre2_1_0 = c_re(in[41 * istride]);
tim2_1_0 = c_im(in[41 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[17 * istride]);
tim2_0_0 = c_im(in[17 * istride]);
tre2_1_0 = c_re(in[49 * istride]);
tim2_1_0 = c_im(in[49 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[25 * istride]);
tim2_0_0 = c_im(in[25 * istride]);
tre2_1_0 = c_re(in[57 * istride]);
tim2_1_0 = c_im(in[57 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_1 = tre2_0_0 + tre2_0_1;
tim0_0_1 = tim2_0_0 + tim2_0_1;
tre0_4_1 = tre2_0_0 - tre2_0_1;
tim0_4_1 = tim2_0_0 - tim2_0_1;
tre0_2_1 = tre2_1_0 - tim2_1_1;
tim0_2_1 = tim2_1_0 + tre2_1_1;
tre0_6_1 = tre2_1_0 + tim2_1_1;
tim0_6_1 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_1 = tre2_0_0 + tre2_0_1;
tim0_1_1 = tim2_0_0 + tim2_0_1;
tre0_5_1 = tre2_0_0 - tre2_0_1;
tim0_5_1 = tim2_0_0 - tim2_0_1;
tre0_3_1 = tre2_1_0 - tim2_1_1;
tim0_3_1 = tim2_1_0 + tre2_1_1;
tre0_7_1 = tre2_1_0 + tim2_1_1;
tim0_7_1 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[2 * istride]);
tim2_0_0 = c_im(in[2 * istride]);
tre2_1_0 = c_re(in[34 * istride]);
tim2_1_0 = c_im(in[34 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[10 * istride]);
tim2_0_0 = c_im(in[10 * istride]);
tre2_1_0 = c_re(in[42 * istride]);
tim2_1_0 = c_im(in[42 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[18 * istride]);
tim2_0_0 = c_im(in[18 * istride]);
tre2_1_0 = c_re(in[50 * istride]);
tim2_1_0 = c_im(in[50 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[26 * istride]);
tim2_0_0 = c_im(in[26 * istride]);
tre2_1_0 = c_re(in[58 * istride]);
tim2_1_0 = c_im(in[58 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_2 = tre2_0_0 + tre2_0_1;
tim0_0_2 = tim2_0_0 + tim2_0_1;
tre0_4_2 = tre2_0_0 - tre2_0_1;
tim0_4_2 = tim2_0_0 - tim2_0_1;
tre0_2_2 = tre2_1_0 - tim2_1_1;
tim0_2_2 = tim2_1_0 + tre2_1_1;
tre0_6_2 = tre2_1_0 + tim2_1_1;
tim0_6_2 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_2 = tre2_0_0 + tre2_0_1;
tim0_1_2 = tim2_0_0 + tim2_0_1;
tre0_5_2 = tre2_0_0 - tre2_0_1;
tim0_5_2 = tim2_0_0 - tim2_0_1;
tre0_3_2 = tre2_1_0 - tim2_1_1;
tim0_3_2 = tim2_1_0 + tre2_1_1;
tre0_7_2 = tre2_1_0 + tim2_1_1;
tim0_7_2 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[3 * istride]);
tim2_0_0 = c_im(in[3 * istride]);
tre2_1_0 = c_re(in[35 * istride]);
tim2_1_0 = c_im(in[35 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[11 * istride]);
tim2_0_0 = c_im(in[11 * istride]);
tre2_1_0 = c_re(in[43 * istride]);
tim2_1_0 = c_im(in[43 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[19 * istride]);
tim2_0_0 = c_im(in[19 * istride]);
tre2_1_0 = c_re(in[51 * istride]);
tim2_1_0 = c_im(in[51 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[27 * istride]);
tim2_0_0 = c_im(in[27 * istride]);
tre2_1_0 = c_re(in[59 * istride]);
tim2_1_0 = c_im(in[59 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_3 = tre2_0_0 + tre2_0_1;
tim0_0_3 = tim2_0_0 + tim2_0_1;
tre0_4_3 = tre2_0_0 - tre2_0_1;
tim0_4_3 = tim2_0_0 - tim2_0_1;
tre0_2_3 = tre2_1_0 - tim2_1_1;
tim0_2_3 = tim2_1_0 + tre2_1_1;
tre0_6_3 = tre2_1_0 + tim2_1_1;
tim0_6_3 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_3 = tre2_0_0 + tre2_0_1;
tim0_1_3 = tim2_0_0 + tim2_0_1;
tre0_5_3 = tre2_0_0 - tre2_0_1;
tim0_5_3 = tim2_0_0 - tim2_0_1;
tre0_3_3 = tre2_1_0 - tim2_1_1;
tim0_3_3 = tim2_1_0 + tre2_1_1;
tre0_7_3 = tre2_1_0 + tim2_1_1;
tim0_7_3 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[4 * istride]);
tim2_0_0 = c_im(in[4 * istride]);
tre2_1_0 = c_re(in[36 * istride]);
tim2_1_0 = c_im(in[36 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[12 * istride]);
tim2_0_0 = c_im(in[12 * istride]);
tre2_1_0 = c_re(in[44 * istride]);
tim2_1_0 = c_im(in[44 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[20 * istride]);
tim2_0_0 = c_im(in[20 * istride]);
tre2_1_0 = c_re(in[52 * istride]);
tim2_1_0 = c_im(in[52 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[28 * istride]);
tim2_0_0 = c_im(in[28 * istride]);
tre2_1_0 = c_re(in[60 * istride]);
tim2_1_0 = c_im(in[60 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_4 = tre2_0_0 + tre2_0_1;
tim0_0_4 = tim2_0_0 + tim2_0_1;
tre0_4_4 = tre2_0_0 - tre2_0_1;
tim0_4_4 = tim2_0_0 - tim2_0_1;
tre0_2_4 = tre2_1_0 - tim2_1_1;
tim0_2_4 = tim2_1_0 + tre2_1_1;
tre0_6_4 = tre2_1_0 + tim2_1_1;
tim0_6_4 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_4 = tre2_0_0 + tre2_0_1;
tim0_1_4 = tim2_0_0 + tim2_0_1;
tre0_5_4 = tre2_0_0 - tre2_0_1;
tim0_5_4 = tim2_0_0 - tim2_0_1;
tre0_3_4 = tre2_1_0 - tim2_1_1;
tim0_3_4 = tim2_1_0 + tre2_1_1;
tre0_7_4 = tre2_1_0 + tim2_1_1;
tim0_7_4 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[5 * istride]);
tim2_0_0 = c_im(in[5 * istride]);
tre2_1_0 = c_re(in[37 * istride]);
tim2_1_0 = c_im(in[37 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[13 * istride]);
tim2_0_0 = c_im(in[13 * istride]);
tre2_1_0 = c_re(in[45 * istride]);
tim2_1_0 = c_im(in[45 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[21 * istride]);
tim2_0_0 = c_im(in[21 * istride]);
tre2_1_0 = c_re(in[53 * istride]);
tim2_1_0 = c_im(in[53 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[29 * istride]);
tim2_0_0 = c_im(in[29 * istride]);
tre2_1_0 = c_re(in[61 * istride]);
tim2_1_0 = c_im(in[61 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_5 = tre2_0_0 + tre2_0_1;
tim0_0_5 = tim2_0_0 + tim2_0_1;
tre0_4_5 = tre2_0_0 - tre2_0_1;
tim0_4_5 = tim2_0_0 - tim2_0_1;
tre0_2_5 = tre2_1_0 - tim2_1_1;
tim0_2_5 = tim2_1_0 + tre2_1_1;
tre0_6_5 = tre2_1_0 + tim2_1_1;
tim0_6_5 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_5 = tre2_0_0 + tre2_0_1;
tim0_1_5 = tim2_0_0 + tim2_0_1;
tre0_5_5 = tre2_0_0 - tre2_0_1;
tim0_5_5 = tim2_0_0 - tim2_0_1;
tre0_3_5 = tre2_1_0 - tim2_1_1;
tim0_3_5 = tim2_1_0 + tre2_1_1;
tre0_7_5 = tre2_1_0 + tim2_1_1;
tim0_7_5 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[6 * istride]);
tim2_0_0 = c_im(in[6 * istride]);
tre2_1_0 = c_re(in[38 * istride]);
tim2_1_0 = c_im(in[38 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[14 * istride]);
tim2_0_0 = c_im(in[14 * istride]);
tre2_1_0 = c_re(in[46 * istride]);
tim2_1_0 = c_im(in[46 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[22 * istride]);
tim2_0_0 = c_im(in[22 * istride]);
tre2_1_0 = c_re(in[54 * istride]);
tim2_1_0 = c_im(in[54 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[30 * istride]);
tim2_0_0 = c_im(in[30 * istride]);
tre2_1_0 = c_re(in[62 * istride]);
tim2_1_0 = c_im(in[62 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_6 = tre2_0_0 + tre2_0_1;
tim0_0_6 = tim2_0_0 + tim2_0_1;
tre0_4_6 = tre2_0_0 - tre2_0_1;
tim0_4_6 = tim2_0_0 - tim2_0_1;
tre0_2_6 = tre2_1_0 - tim2_1_1;
tim0_2_6 = tim2_1_0 + tre2_1_1;
tre0_6_6 = tre2_1_0 + tim2_1_1;
tim0_6_6 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_6 = tre2_0_0 + tre2_0_1;
tim0_1_6 = tim2_0_0 + tim2_0_1;
tre0_5_6 = tre2_0_0 - tre2_0_1;
tim0_5_6 = tim2_0_0 - tim2_0_1;
tre0_3_6 = tre2_1_0 - tim2_1_1;
tim0_3_6 = tim2_1_0 + tre2_1_1;
tre0_7_6 = tre2_1_0 + tim2_1_1;
tim0_7_6 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[7 * istride]);
tim2_0_0 = c_im(in[7 * istride]);
tre2_1_0 = c_re(in[39 * istride]);
tim2_1_0 = c_im(in[39 * istride]);
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[15 * istride]);
tim2_0_0 = c_im(in[15 * istride]);
tre2_1_0 = c_re(in[47 * istride]);
tim2_1_0 = c_im(in[47 * istride]);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[23 * istride]);
tim2_0_0 = c_im(in[23 * istride]);
tre2_1_0 = c_re(in[55 * istride]);
tim2_1_0 = c_im(in[55 * istride]);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(in[31 * istride]);
tim2_0_0 = c_im(in[31 * istride]);
tre2_1_0 = c_re(in[63 * istride]);
tim2_1_0 = c_im(in[63 * istride]);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_7 = tre2_0_0 + tre2_0_1;
tim0_0_7 = tim2_0_0 + tim2_0_1;
tre0_4_7 = tre2_0_0 - tre2_0_1;
tim0_4_7 = tim2_0_0 - tim2_0_1;
tre0_2_7 = tre2_1_0 - tim2_1_1;
tim0_2_7 = tim2_1_0 + tre2_1_1;
tre0_6_7 = tre2_1_0 + tim2_1_1;
tim0_6_7 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_7 = tre2_0_0 + tre2_0_1;
tim0_1_7 = tim2_0_0 + tim2_0_1;
tre0_5_7 = tre2_0_0 - tre2_0_1;
tim0_5_7 = tim2_0_0 - tim2_0_1;
tre0_3_7 = tre2_1_0 - tim2_1_1;
tim0_3_7 = tim2_1_0 + tre2_1_1;
tre0_7_7 = tre2_1_0 + tim2_1_1;
tim0_7_7 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[0]) = tre2_0_0 + tre2_0_1;
c_im(out[0]) = tim2_0_0 + tim2_0_1;
c_re(out[32 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[32 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[16 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[16 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[48 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[48 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[8 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[8 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[40 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[40 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[24 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[24 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[56 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[56 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_4) - (((FFTW_REAL) FFTW_K382683432) * tim0_1_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_4) + (((FFTW_REAL) FFTW_K382683432) * tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tre0_1_1) - (((FFTW_REAL) FFTW_K098017140) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tim0_1_1) + (((FFTW_REAL) FFTW_K098017140) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_1_5) - (((FFTW_REAL) FFTW_K471396736) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_1_5) + (((FFTW_REAL) FFTW_K471396736) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_2) - (((FFTW_REAL) FFTW_K195090322) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_2) + (((FFTW_REAL) FFTW_K195090322) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_6) - (((FFTW_REAL) FFTW_K555570233) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_6) + (((FFTW_REAL) FFTW_K555570233) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_1_3) - (((FFTW_REAL) FFTW_K290284677) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_1_3) + (((FFTW_REAL) FFTW_K290284677) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_1_7) - (((FFTW_REAL) FFTW_K634393284) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_1_7) + (((FFTW_REAL) FFTW_K634393284) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[33 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[33 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[17 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[17 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[49 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[49 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[9 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[9 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[41 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[41 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[25 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[25 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[57 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[57 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_4 - tim0_2_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_4 + tre0_2_4);
tre1_0_0 = tre0_2_0 + tre2_1_0;
tim1_0_0 = tim0_2_0 + tim2_1_0;
tre1_1_0 = tre0_2_0 - tre2_1_0;
tim1_1_0 = tim0_2_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_2_1) - (((FFTW_REAL) FFTW_K195090322) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_2_1) + (((FFTW_REAL) FFTW_K195090322) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_2_5) - (((FFTW_REAL) FFTW_K831469612) * tim0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_2_5) + (((FFTW_REAL) FFTW_K831469612) * tre0_2_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_2) - (((FFTW_REAL) FFTW_K382683432) * tim0_2_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_2) + (((FFTW_REAL) FFTW_K382683432) * tre0_2_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_2_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_6) + (((FFTW_REAL) FFTW_K923879532) * tre0_2_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_2_3) - (((FFTW_REAL) FFTW_K555570233) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_2_3) + (((FFTW_REAL) FFTW_K555570233) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_2_7) - (((FFTW_REAL) FFTW_K980785280) * tim0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_2_7) + (((FFTW_REAL) FFTW_K980785280) * tre0_2_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[2 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[2 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[34 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[34 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[18 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[18 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[50 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[50 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[10 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[10 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[42 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[42 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[26 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[26 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[58 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[58 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_4) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_4) + (((FFTW_REAL) FFTW_K923879532) * tre0_3_4);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_3_1) - (((FFTW_REAL) FFTW_K290284677) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_3_1) + (((FFTW_REAL) FFTW_K290284677) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_3_5) - (((FFTW_REAL) FFTW_K995184726) * tim0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_3_5) + (((FFTW_REAL) FFTW_K995184726) * tre0_3_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_2) - (((FFTW_REAL) FFTW_K555570233) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_2) + (((FFTW_REAL) FFTW_K555570233) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_3_6) + (((FFTW_REAL) FFTW_K980785280) * tim0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_3_6) - (((FFTW_REAL) FFTW_K195090322) * tim0_3_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tre0_3_3) - (((FFTW_REAL) FFTW_K773010453) * tim0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tim0_3_3) + (((FFTW_REAL) FFTW_K773010453) * tre0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K471396736) * tre0_3_7) + (((FFTW_REAL) FFTW_K881921264) * tim0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_3_7) - (((FFTW_REAL) FFTW_K471396736) * tim0_3_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[3 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[3 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[35 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[35 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[19 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[19 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[51 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[51 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[11 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[11 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[43 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[43 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[27 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[27 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[59 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[59 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_4_0 - tim0_4_4;
tim1_0_0 = tim0_4_0 + tre0_4_4;
tre1_1_0 = tre0_4_0 + tim0_4_4;
tim1_1_0 = tim0_4_0 - tre0_4_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_1) - (((FFTW_REAL) FFTW_K382683432) * tim0_4_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_1) + (((FFTW_REAL) FFTW_K382683432) * tre0_4_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_5) + (((FFTW_REAL) FFTW_K923879532) * tim0_4_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_5) - (((FFTW_REAL) FFTW_K382683432) * tim0_4_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_2 - tim0_4_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_2 + tre0_4_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_6 + tim0_4_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_6 - tim0_4_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_4_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_3) + (((FFTW_REAL) FFTW_K923879532) * tre0_4_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_7) + (((FFTW_REAL) FFTW_K382683432) * tim0_4_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_7) - (((FFTW_REAL) FFTW_K923879532) * tim0_4_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[4 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[4 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[36 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[36 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[20 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[20 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[52 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[52 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[12 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[12 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[44 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[44 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[28 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[28 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[60 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[60 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_5_4) + (((FFTW_REAL) FFTW_K923879532) * tim0_5_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_5_4) - (((FFTW_REAL) FFTW_K382683432) * tim0_5_4);
tre1_0_0 = tre0_5_0 - tre2_1_0;
tim1_0_0 = tim0_5_0 + tim2_1_0;
tre1_1_0 = tre0_5_0 + tre2_1_0;
tim1_1_0 = tim0_5_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_5_1) - (((FFTW_REAL) FFTW_K471396736) * tim0_5_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_5_1) + (((FFTW_REAL) FFTW_K471396736) * tre0_5_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_5_5) + (((FFTW_REAL) FFTW_K634393284) * tim0_5_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K634393284) * tre0_5_5) - (((FFTW_REAL) FFTW_K773010453) * tim0_5_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_5_2) - (((FFTW_REAL) FFTW_K831469612) * tim0_5_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_5_2) + (((FFTW_REAL) FFTW_K831469612) * tre0_5_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_5_6) + (((FFTW_REAL) FFTW_K195090322) * tim0_5_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_5_6) - (((FFTW_REAL) FFTW_K980785280) * tim0_5_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_5_3) - (((FFTW_REAL) FFTW_K995184726) * tim0_5_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_5_3) + (((FFTW_REAL) FFTW_K995184726) * tre0_5_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tim0_5_7) - (((FFTW_REAL) FFTW_K956940335) * tre0_5_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_5_7) + (((FFTW_REAL) FFTW_K290284677) * tre0_5_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[5 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[5 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[37 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[37 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[21 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[21 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[53 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[53 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[13 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[13 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[45 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[45 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[29 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[29 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[61 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[61 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_6_4 + tim0_6_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_6_4 - tim0_6_4);
tre1_0_0 = tre0_6_0 - tre2_1_0;
tim1_0_0 = tim0_6_0 + tim2_1_0;
tre1_1_0 = tre0_6_0 + tre2_1_0;
tim1_1_0 = tim0_6_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_6_1) - (((FFTW_REAL) FFTW_K555570233) * tim0_6_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_6_1) + (((FFTW_REAL) FFTW_K555570233) * tre0_6_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_6_5) + (((FFTW_REAL) FFTW_K195090322) * tim0_6_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_6_5) - (((FFTW_REAL) FFTW_K980785280) * tim0_6_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_6_2) - (((FFTW_REAL) FFTW_K923879532) * tim0_6_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_6_2) + (((FFTW_REAL) FFTW_K923879532) * tre0_6_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_6_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_6_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_6_6) + (((FFTW_REAL) FFTW_K382683432) * tre0_6_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_6_3) + (((FFTW_REAL) FFTW_K980785280) * tim0_6_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_6_3) - (((FFTW_REAL) FFTW_K195090322) * tim0_6_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_6_7) - (((FFTW_REAL) FFTW_K555570233) * tre0_6_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_6_7) + (((FFTW_REAL) FFTW_K831469612) * tre0_6_7);
tre1_0_3 = tre2_1_0 - tre2_0_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = (-(tre2_0_0 + tre2_1_0));
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[6 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[6 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[38 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[38 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[22 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[22 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[54 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[54 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[14 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[14 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[46 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[46 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[30 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[30 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[62 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[62 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_7_4) + (((FFTW_REAL) FFTW_K382683432) * tim0_7_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_7_4) - (((FFTW_REAL) FFTW_K923879532) * tim0_7_4);
tre1_0_0 = tre0_7_0 - tre2_1_0;
tim1_0_0 = tim0_7_0 + tim2_1_0;
tre1_1_0 = tre0_7_0 + tre2_1_0;
tim1_1_0 = tim0_7_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_7_1) - (((FFTW_REAL) FFTW_K634393284) * tim0_7_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_7_1) + (((FFTW_REAL) FFTW_K634393284) * tre0_7_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tim0_7_5) - (((FFTW_REAL) FFTW_K956940335) * tre0_7_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_7_5) + (((FFTW_REAL) FFTW_K290284677) * tre0_7_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_7_2) - (((FFTW_REAL) FFTW_K980785280) * tim0_7_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_7_2) + (((FFTW_REAL) FFTW_K980785280) * tre0_7_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_7_6) - (((FFTW_REAL) FFTW_K555570233) * tre0_7_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_7_6) + (((FFTW_REAL) FFTW_K831469612) * tre0_7_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K471396736) * tre0_7_3) + (((FFTW_REAL) FFTW_K881921264) * tim0_7_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_7_3) - (((FFTW_REAL) FFTW_K471396736) * tim0_7_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_7_7) + (((FFTW_REAL) FFTW_K995184726) * tim0_7_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_7_7) - (((FFTW_REAL) FFTW_K995184726) * tre0_7_7);
tre1_0_3 = tre2_1_0 - tre2_0_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = (-(tre2_0_0 + tre2_1_0));
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(out[7 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[7 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[39 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[39 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[23 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[23 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[55 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[55 * ostride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(out[15 * ostride]) = tre2_0_0 + tre2_0_1;
c_im(out[15 * ostride]) = tim2_0_0 + tim2_0_1;
c_re(out[47 * ostride]) = tre2_0_0 - tre2_0_1;
c_im(out[47 * ostride]) = tim2_0_0 - tim2_0_1;
c_re(out[31 * ostride]) = tre2_1_0 - tim2_1_1;
c_im(out[31 * ostride]) = tim2_1_0 + tre2_1_1;
c_re(out[63 * ostride]) = tre2_1_0 + tim2_1_1;
c_im(out[63 * ostride]) = tim2_1_0 - tre2_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 90 FP additions and 36 FP multiplications */
void fftwi_no_twiddle_7(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
tre0_0_0 = c_re(in[0]);
tim0_0_0 = c_im(in[0]);
tre0_1_0 = c_re(in[istride]);
tim0_1_0 = c_im(in[istride]);
tre0_2_0 = c_re(in[2 * istride]);
tim0_2_0 = c_im(in[2 * istride]);
tre0_3_0 = c_re(in[3 * istride]);
tim0_3_0 = c_im(in[3 * istride]);
tre0_4_0 = c_re(in[4 * istride]);
tim0_4_0 = c_im(in[4 * istride]);
tre0_5_0 = c_re(in[5 * istride]);
tim0_5_0 = c_im(in[5 * istride]);
tre0_6_0 = c_re(in[6 * istride]);
tim0_6_0 = c_im(in[6 * istride]);
c_re(out[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0;
c_im(out[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_2_0 + tre0_5_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_6_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_5_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_4_0 - tim0_3_0));
c_re(out[ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[6 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_2_0 + tim0_5_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_1_0 - tre0_6_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_2_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_3_0 - tre0_4_0));
c_im(out[ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[6 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_6_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_2_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_3_0 - tim0_4_0));
c_re(out[2 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[5 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_1_0 - tre0_6_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_5_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_4_0 - tre0_3_0));
c_im(out[2 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[5 * ostride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_6_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_2_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_4_0 - tim0_3_0));
c_re(out[3 * ostride]) = tre1_0_0 + tre1_1_0;
c_re(out[4 * ostride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_1_0 - tre0_6_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_5_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_3_0 - tre0_4_0));
c_im(out[3 * ostride]) = tim1_0_0 + tim1_1_0;
c_im(out[4 * ostride]) = tim1_0_0 - tim1_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 52 FP additions and 4 FP multiplications */
void fftwi_no_twiddle_8(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[4 * istride]);
tim1_1_0 = c_im(in[4 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[istride]);
tim1_0_0 = c_im(in[istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[6 * istride]);
tim1_1_0 = c_im(in[6 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(in[3 * istride]);
tim1_0_0 = c_im(in[3 * istride]);
tre1_1_0 = c_re(in[7 * istride]);
tim1_1_0 = c_im(in[7 * istride]);
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(out[0]) = tre1_0_0 + tre1_0_1;
c_im(out[0]) = tim1_0_0 + tim1_0_1;
c_re(out[4 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[4 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[2 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[2 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[6 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[6 * ostride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_1_0 - tim0_1_2;
tim1_0_0 = tim0_1_0 + tre0_1_2;
tre1_1_0 = tre0_1_0 + tim0_1_2;
tim1_1_0 = tim0_1_0 - tre0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_1 - tim0_1_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_1 + tre0_1_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_3 + tim0_1_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_3 - tim0_1_3);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(out[ostride]) = tre1_0_0 + tre1_0_1;
c_im(out[ostride]) = tim1_0_0 + tim1_0_1;
c_re(out[5 * ostride]) = tre1_0_0 - tre1_0_1;
c_im(out[5 * ostride]) = tim1_0_0 - tim1_0_1;
c_re(out[3 * ostride]) = tre1_1_0 - tim1_1_1;
c_im(out[3 * ostride]) = tim1_1_0 + tre1_1_1;
c_re(out[7 * ostride]) = tre1_1_0 + tim1_1_1;
c_im(out[7 * ostride]) = tim1_1_0 - tre1_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 92 FP additions and 40 FP multiplications */
void fftwi_no_twiddle_9(const FFTW_COMPLEX *in, FFTW_COMPLEX *out, int istride, int ostride)
{
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[0]);
tim1_0_0 = c_im(in[0]);
tre1_1_0 = c_re(in[3 * istride]);
tim1_1_0 = c_im(in[3 * istride]);
tre1_2_0 = c_re(in[6 * istride]);
tim1_2_0 = c_im(in[6 * istride]);
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[istride]);
tim1_0_0 = c_im(in[istride]);
tre1_1_0 = c_re(in[4 * istride]);
tim1_1_0 = c_im(in[4 * istride]);
tre1_2_0 = c_re(in[7 * istride]);
tim1_2_0 = c_im(in[7 * istride]);
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(in[2 * istride]);
tim1_0_0 = c_im(in[2 * istride]);
tre1_1_0 = c_re(in[5 * istride]);
tim1_1_0 = c_im(in[5 * istride]);
tre1_2_0 = c_re(in[8 * istride]);
tim1_2_0 = c_im(in[8 * istride]);
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
c_re(out[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(out[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_2 - tim0_0_1);
c_re(out[3 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[6 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_1 - tre0_0_2);
c_im(out[3 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[6 * ostride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tre0_1_1) - (((FFTW_REAL) FFTW_K642787609) * tim0_1_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tim0_1_1) + (((FFTW_REAL) FFTW_K642787609) * tre0_1_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_1_2) - (((FFTW_REAL) FFTW_K984807753) * tim0_1_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_1_2) + (((FFTW_REAL) FFTW_K984807753) * tre0_1_2);
c_re(out[ostride]) = tre0_1_0 + tre1_1_0 + tre1_2_0;
c_im(out[ostride]) = tim0_1_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
c_re(out[4 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[7 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
c_im(out[4 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[7 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_2_1) - (((FFTW_REAL) FFTW_K984807753) * tim0_2_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_2_1) + (((FFTW_REAL) FFTW_K984807753) * tre0_2_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K939692620) * tre0_2_2) + (((FFTW_REAL) FFTW_K342020143) * tim0_2_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K342020143) * tre0_2_2) - (((FFTW_REAL) FFTW_K939692620) * tim0_2_2);
c_re(out[2 * ostride]) = tre0_2_0 + tre1_1_0 - tre1_2_0;
c_im(out[2 * ostride]) = tim0_2_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 + (((FFTW_REAL) FFTW_K499999999) * (tre1_2_0 - tre1_1_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
c_re(out[5 * ostride]) = tre2_0_0 + tre2_1_0;
c_re(out[8 * ostride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 + tre1_2_0);
c_im(out[5 * ostride]) = tim2_0_0 + tim2_1_0;
c_im(out[8 * ostride]) = tim2_0_0 - tim2_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 126 FP additions and 68 FP multiplications */
void fftw_twiddle_10(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 9) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_4 = tre1_0_0 + tre1_1_0;
tim0_0_4 = tim1_0_0 + tim1_1_0;
tre0_1_4 = tre1_0_0 - tre1_1_0;
tim0_1_4 = tim1_0_0 - tim1_1_0;
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4;
c_im(inout[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_1 + tre0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_2 + tre0_0_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_0_1 - tim0_0_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_0_2 - tim0_0_3));
c_re(inout[6 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[4 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_1 + tim0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_2 + tim0_0_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_0_4 - tre0_0_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_0_3 - tre0_0_2));
c_im(inout[6 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[4 * stride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_2 + tre0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_1 + tre0_0_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_0_1 - tim0_0_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_0_3 - tim0_0_2));
c_re(inout[2 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[8 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_2 + tim0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_1 + tim0_0_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_0_4 - tre0_0_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_0_2 - tre0_0_3));
c_im(inout[2 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[8 * stride]) = tim2_0_0 - tim2_1_0;
}
c_re(inout[5 * stride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4;
c_im(inout[5 * stride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_1 + tre0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_2 + tre0_1_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_1 - tim0_1_4)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_1_2 - tim0_1_3));
c_re(inout[stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[9 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_1 + tim0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_2 + tim0_1_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_4 - tre0_1_1)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_1_3 - tre0_1_2));
c_im(inout[stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[9 * stride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_2 + tre0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_1 + tre0_1_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_1 - tim0_1_4)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_1_3 - tim0_1_2));
c_re(inout[7 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[3 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_2 + tim0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_1 + tim0_1_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_4 - tre0_1_1)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_1_2 - tre0_1_3));
c_im(inout[7 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[3 * stride]) = tim2_0_0 - tim2_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 174 FP additions and 84 FP multiplications */
void fftw_twiddle_16(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 15) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(inout[0]);
tim2_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[12 * stride]);
ti = c_im(inout[12 * stride]);
twr = c_re(W[11]);
twi = c_im(W[11]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 + tim1_1_1;
tim0_1_0 = tim1_1_0 - tre1_1_1;
tre0_3_0 = tre1_1_0 - tim1_1_1;
tim0_3_0 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[13 * stride]);
ti = c_im(inout[13 * stride]);
twr = c_re(W[12]);
twi = c_im(W[12]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 + tim1_1_1;
tim0_1_1 = tim1_1_0 - tre1_1_1;
tre0_3_1 = tre1_1_0 - tim1_1_1;
tim0_3_1 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[10 * stride]);
ti = c_im(inout[10 * stride]);
twr = c_re(W[9]);
twi = c_im(W[9]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[14 * stride]);
ti = c_im(inout[14 * stride]);
twr = c_re(W[13]);
twi = c_im(W[13]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 + tim1_1_1;
tim0_1_2 = tim1_1_0 - tre1_1_1;
tre0_3_2 = tre1_1_0 - tim1_1_1;
tim0_3_2 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[11 * stride]);
ti = c_im(inout[11 * stride]);
twr = c_re(W[10]);
twi = c_im(W[10]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[15 * stride]);
ti = c_im(inout[15 * stride]);
twr = c_re(W[14]);
twi = c_im(W[14]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 + tim1_1_1;
tim0_1_3 = tim1_1_0 - tre1_1_1;
tre0_3_3 = tre1_1_0 - tim1_1_1;
tim0_3_3 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(inout[0]) = tre1_0_0 + tre1_0_1;
c_im(inout[0]) = tim1_0_0 + tim1_0_1;
c_re(inout[8 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[8 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[4 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[4 * stride]) = tim1_1_0 - tre1_1_1;
c_re(inout[12 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[12 * stride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_2 + tim0_1_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_2 - tre0_1_2);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_1) + (((FFTW_REAL) FFTW_K382683432) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_1) - (((FFTW_REAL) FFTW_K382683432) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_3) + (((FFTW_REAL) FFTW_K923879532) * tim0_1_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_1_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(inout[stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[9 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[9 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[5 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[5 * stride]) = tim1_1_0 - tre1_1_1;
c_re(inout[13 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[13 * stride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_2_0 + tim0_2_2;
tim1_0_0 = tim0_2_0 - tre0_2_2;
tre1_1_0 = tre0_2_0 - tim0_2_2;
tim1_1_0 = tim0_2_0 + tre0_2_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_1 + tim0_2_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_1 - tre0_2_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_3 - tre0_2_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_3 + tre0_2_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
c_re(inout[2 * stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[2 * stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[10 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[10 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[6 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[6 * stride]) = tim1_1_0 - tre1_1_1;
c_re(inout[14 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[14 * stride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_2 - tre0_3_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_2 + tre0_3_2);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 - tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_1) + (((FFTW_REAL) FFTW_K923879532) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_1) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_3_3) + (((FFTW_REAL) FFTW_K382683432) * tim0_3_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_3);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(inout[3 * stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[3 * stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[11 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[11 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[7 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[7 * stride]) = tim1_1_0 - tre1_1_1;
c_re(inout[15 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[15 * stride]) = tim1_1_0 + tre1_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 6 FP additions and 4 FP multiplications */
void fftw_twiddle_2(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 1) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) - (ti * twi);
tim0_1_0 = (tr * twi) + (ti * twr);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0;
c_re(inout[stride]) = tre0_0_0 - tre0_1_0;
c_im(inout[stride]) = tim0_0_0 - tim0_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 18 FP additions and 12 FP multiplications */
void fftw_twiddle_3(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 2) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) - (ti * twi);
tim0_1_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre0_2_0 = (tr * twr) - (ti * twi);
tim0_2_0 = (tr * twi) + (ti * twr);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_0 + tre0_2_0));
tre1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_1_0 - tim0_2_0);
c_re(inout[stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[2 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_0 + tim0_2_0));
tim1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_2_0 - tre0_1_0);
c_im(inout[stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[2 * stride]) = tim1_0_0 - tim1_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 438 FP additions and 212 FP multiplications */
void fftw_twiddle_32(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 31) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(inout[0]);
tim2_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[16 * stride]);
ti = c_im(inout[16 * stride]);
twr = c_re(W[15]);
twi = c_im(W[15]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[24 * stride]);
ti = c_im(inout[24 * stride]);
twr = c_re(W[23]);
twi = c_im(W[23]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 + tim1_1_1;
tim0_1_0 = tim1_1_0 - tre1_1_1;
tre0_3_0 = tre1_1_0 - tim1_1_1;
tim0_3_0 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[17 * stride]);
ti = c_im(inout[17 * stride]);
twr = c_re(W[16]);
twi = c_im(W[16]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[25 * stride]);
ti = c_im(inout[25 * stride]);
twr = c_re(W[24]);
twi = c_im(W[24]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 + tim1_1_1;
tim0_1_1 = tim1_1_0 - tre1_1_1;
tre0_3_1 = tre1_1_0 - tim1_1_1;
tim0_3_1 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[18 * stride]);
ti = c_im(inout[18 * stride]);
twr = c_re(W[17]);
twi = c_im(W[17]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[10 * stride]);
ti = c_im(inout[10 * stride]);
twr = c_re(W[9]);
twi = c_im(W[9]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[26 * stride]);
ti = c_im(inout[26 * stride]);
twr = c_re(W[25]);
twi = c_im(W[25]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 + tim1_1_1;
tim0_1_2 = tim1_1_0 - tre1_1_1;
tre0_3_2 = tre1_1_0 - tim1_1_1;
tim0_3_2 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[19 * stride]);
ti = c_im(inout[19 * stride]);
twr = c_re(W[18]);
twi = c_im(W[18]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[11 * stride]);
ti = c_im(inout[11 * stride]);
twr = c_re(W[10]);
twi = c_im(W[10]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[27 * stride]);
ti = c_im(inout[27 * stride]);
twr = c_re(W[26]);
twi = c_im(W[26]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 + tim1_1_1;
tim0_1_3 = tim1_1_0 - tre1_1_1;
tre0_3_3 = tre1_1_0 - tim1_1_1;
tim0_3_3 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[20 * stride]);
ti = c_im(inout[20 * stride]);
twr = c_re(W[19]);
twi = c_im(W[19]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[12 * stride]);
ti = c_im(inout[12 * stride]);
twr = c_re(W[11]);
twi = c_im(W[11]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[28 * stride]);
ti = c_im(inout[28 * stride]);
twr = c_re(W[27]);
twi = c_im(W[27]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_4 = tre1_0_0 + tre1_0_1;
tim0_0_4 = tim1_0_0 + tim1_0_1;
tre0_2_4 = tre1_0_0 - tre1_0_1;
tim0_2_4 = tim1_0_0 - tim1_0_1;
tre0_1_4 = tre1_1_0 + tim1_1_1;
tim0_1_4 = tim1_1_0 - tre1_1_1;
tre0_3_4 = tre1_1_0 - tim1_1_1;
tim0_3_4 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[21 * stride]);
ti = c_im(inout[21 * stride]);
twr = c_re(W[20]);
twi = c_im(W[20]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[13 * stride]);
ti = c_im(inout[13 * stride]);
twr = c_re(W[12]);
twi = c_im(W[12]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[29 * stride]);
ti = c_im(inout[29 * stride]);
twr = c_re(W[28]);
twi = c_im(W[28]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_5 = tre1_0_0 + tre1_0_1;
tim0_0_5 = tim1_0_0 + tim1_0_1;
tre0_2_5 = tre1_0_0 - tre1_0_1;
tim0_2_5 = tim1_0_0 - tim1_0_1;
tre0_1_5 = tre1_1_0 + tim1_1_1;
tim0_1_5 = tim1_1_0 - tre1_1_1;
tre0_3_5 = tre1_1_0 - tim1_1_1;
tim0_3_5 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[22 * stride]);
ti = c_im(inout[22 * stride]);
twr = c_re(W[21]);
twi = c_im(W[21]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[14 * stride]);
ti = c_im(inout[14 * stride]);
twr = c_re(W[13]);
twi = c_im(W[13]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[30 * stride]);
ti = c_im(inout[30 * stride]);
twr = c_re(W[29]);
twi = c_im(W[29]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_6 = tre1_0_0 + tre1_0_1;
tim0_0_6 = tim1_0_0 + tim1_0_1;
tre0_2_6 = tre1_0_0 - tre1_0_1;
tim0_2_6 = tim1_0_0 - tim1_0_1;
tre0_1_6 = tre1_1_0 + tim1_1_1;
tim0_1_6 = tim1_1_0 - tre1_1_1;
tre0_3_6 = tre1_1_0 - tim1_1_1;
tim0_3_6 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[23 * stride]);
ti = c_im(inout[23 * stride]);
twr = c_re(W[22]);
twi = c_im(W[22]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[15 * stride]);
ti = c_im(inout[15 * stride]);
twr = c_re(W[14]);
twi = c_im(W[14]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[31 * stride]);
ti = c_im(inout[31 * stride]);
twr = c_re(W[30]);
twi = c_im(W[30]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_7 = tre1_0_0 + tre1_0_1;
tim0_0_7 = tim1_0_0 + tim1_0_1;
tre0_2_7 = tre1_0_0 - tre1_0_1;
tim0_2_7 = tim1_0_0 - tim1_0_1;
tre0_1_7 = tre1_1_0 + tim1_1_1;
tim0_1_7 = tim1_1_0 - tre1_1_1;
tre0_3_7 = tre1_1_0 - tim1_1_1;
tim0_3_7 = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[0]) = tre2_0_0 + tre2_0_1;
c_im(inout[0]) = tim2_0_0 + tim2_0_1;
c_re(inout[16 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[16 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[8 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[8 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[24 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[24 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[4 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[4 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[20 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[20 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[12 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[12 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[28 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[28 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_4 + tim0_1_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_4 - tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_1) + (((FFTW_REAL) FFTW_K195090322) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_1) - (((FFTW_REAL) FFTW_K195090322) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_1_5) + (((FFTW_REAL) FFTW_K831469612) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_1_5) - (((FFTW_REAL) FFTW_K831469612) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_2) + (((FFTW_REAL) FFTW_K382683432) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_2) - (((FFTW_REAL) FFTW_K382683432) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_6) + (((FFTW_REAL) FFTW_K923879532) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_3) + (((FFTW_REAL) FFTW_K555570233) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_3) - (((FFTW_REAL) FFTW_K555570233) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_1_7) + (((FFTW_REAL) FFTW_K980785280) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_1_7) - (((FFTW_REAL) FFTW_K980785280) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[17 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[17 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[9 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[9 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[25 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[25 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[5 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[5 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[21 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[21 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[13 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[13 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[29 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[29 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_2_0 + tim0_2_4;
tim1_0_0 = tim0_2_0 - tre0_2_4;
tre1_1_0 = tre0_2_0 - tim0_2_4;
tim1_1_0 = tim0_2_0 + tre0_2_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_1) + (((FFTW_REAL) FFTW_K382683432) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_1) - (((FFTW_REAL) FFTW_K382683432) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_5) - (((FFTW_REAL) FFTW_K382683432) * tre0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_5) + (((FFTW_REAL) FFTW_K923879532) * tre0_2_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_2 + tim0_2_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_2 - tre0_2_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_6 - tre0_2_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_6 + tre0_2_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_3) + (((FFTW_REAL) FFTW_K923879532) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_7) - (((FFTW_REAL) FFTW_K923879532) * tre0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_7) + (((FFTW_REAL) FFTW_K382683432) * tre0_2_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[2 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[2 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[18 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[18 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[10 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[10 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[26 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[26 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[6 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[6 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[22 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[22 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[14 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[14 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[30 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[30 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_4 - tre0_3_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_3_4 + tre0_3_4);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 - tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_1) + (((FFTW_REAL) FFTW_K555570233) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_1) - (((FFTW_REAL) FFTW_K555570233) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_3_5) - (((FFTW_REAL) FFTW_K980785280) * tre0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_3_5) + (((FFTW_REAL) FFTW_K195090322) * tre0_3_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_2) + (((FFTW_REAL) FFTW_K923879532) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_2) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_3_6) + (((FFTW_REAL) FFTW_K382683432) * tim0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_3_3) - (((FFTW_REAL) FFTW_K195090322) * tre0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_3_3) + (((FFTW_REAL) FFTW_K980785280) * tre0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_3_7) + (((FFTW_REAL) FFTW_K831469612) * tim0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_7) - (((FFTW_REAL) FFTW_K555570233) * tim0_3_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_1_0 - tim2_0_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = (-(tim2_0_0 + tim2_1_0));
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[3 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[3 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[19 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[19 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[11 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[11 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[27 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[27 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[7 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[7 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[23 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[23 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[15 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[15 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[31 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[31 * stride]) = tim2_1_0 + tre2_1_1;
}
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 22 FP additions and 12 FP multiplications */
void fftw_twiddle_4(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 3) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1;
c_im(inout[0]) = tim0_0_0 + tim0_0_1;
c_re(inout[2 * stride]) = tre0_0_0 - tre0_0_1;
c_im(inout[2 * stride]) = tim0_0_0 - tim0_0_1;
c_re(inout[stride]) = tre0_1_0 + tim0_1_1;
c_im(inout[stride]) = tim0_1_0 - tre0_1_1;
c_re(inout[3 * stride]) = tre0_1_0 - tim0_1_1;
c_im(inout[3 * stride]) = tim0_1_0 + tre0_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 52 FP additions and 32 FP multiplications */
void fftw_twiddle_5(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 4) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) - (ti * twi);
tim0_1_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre0_2_0 = (tr * twr) - (ti * twi);
tim0_2_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre0_3_0 = (tr * twr) - (ti * twi);
tim0_3_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre0_4_0 = (tr * twr) - (ti * twi);
tim0_4_0 = (tr * twi) + (ti * twr);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_0 + tre0_3_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_2_0 - tim0_3_0));
c_re(inout[stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[4 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_0 + tim0_3_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_4_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_3_0 - tre0_2_0));
c_im(inout[stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[4 * stride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_0 + tre0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_0 + tre0_4_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_0 - tim0_4_0)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_3_0 - tim0_2_0));
c_re(inout[2 * stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[3 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_0 + tim0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_0 + tim0_4_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_4_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_2_0 - tre0_3_0));
c_im(inout[2 * stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[3 * stride]) = tim1_0_0 - tim1_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 50 FP additions and 28 FP multiplications */
void fftw_twiddle_6(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 5) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(inout[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_1 - tim0_0_2);
c_re(inout[4 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[2 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_2 - tre0_0_1);
c_im(inout[4 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[2 * stride]) = tim2_0_0 - tim2_1_0;
}
c_re(inout[3 * stride]) = tre0_1_0 + tre0_1_1 + tre0_1_2;
c_im(inout[3 * stride]) = tim0_1_0 + tim0_1_1 + tim0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_1 + tre0_1_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_1_1 - tim0_1_2);
c_re(inout[stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[5 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_1 + tim0_1_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_1_2 - tre0_1_1);
c_im(inout[stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[5 * stride]) = tim2_0_0 - tim2_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 1054 FP additions and 500 FP multiplications */
void fftw_twiddle_64(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 63) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_4_1;
FFTW_REAL tim0_4_1;
FFTW_REAL tre0_4_2;
FFTW_REAL tim0_4_2;
FFTW_REAL tre0_4_3;
FFTW_REAL tim0_4_3;
FFTW_REAL tre0_4_4;
FFTW_REAL tim0_4_4;
FFTW_REAL tre0_4_5;
FFTW_REAL tim0_4_5;
FFTW_REAL tre0_4_6;
FFTW_REAL tim0_4_6;
FFTW_REAL tre0_4_7;
FFTW_REAL tim0_4_7;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_5_1;
FFTW_REAL tim0_5_1;
FFTW_REAL tre0_5_2;
FFTW_REAL tim0_5_2;
FFTW_REAL tre0_5_3;
FFTW_REAL tim0_5_3;
FFTW_REAL tre0_5_4;
FFTW_REAL tim0_5_4;
FFTW_REAL tre0_5_5;
FFTW_REAL tim0_5_5;
FFTW_REAL tre0_5_6;
FFTW_REAL tim0_5_6;
FFTW_REAL tre0_5_7;
FFTW_REAL tim0_5_7;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_6_1;
FFTW_REAL tim0_6_1;
FFTW_REAL tre0_6_2;
FFTW_REAL tim0_6_2;
FFTW_REAL tre0_6_3;
FFTW_REAL tim0_6_3;
FFTW_REAL tre0_6_4;
FFTW_REAL tim0_6_4;
FFTW_REAL tre0_6_5;
FFTW_REAL tim0_6_5;
FFTW_REAL tre0_6_6;
FFTW_REAL tim0_6_6;
FFTW_REAL tre0_6_7;
FFTW_REAL tim0_6_7;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_7_1;
FFTW_REAL tim0_7_1;
FFTW_REAL tre0_7_2;
FFTW_REAL tim0_7_2;
FFTW_REAL tre0_7_3;
FFTW_REAL tim0_7_3;
FFTW_REAL tre0_7_4;
FFTW_REAL tim0_7_4;
FFTW_REAL tre0_7_5;
FFTW_REAL tim0_7_5;
FFTW_REAL tre0_7_6;
FFTW_REAL tim0_7_6;
FFTW_REAL tre0_7_7;
FFTW_REAL tim0_7_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(inout[0]);
tim2_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[32 * stride]);
ti = c_im(inout[32 * stride]);
twr = c_re(W[31]);
twi = c_im(W[31]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[40 * stride]);
ti = c_im(inout[40 * stride]);
twr = c_re(W[39]);
twi = c_im(W[39]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[16 * stride]);
ti = c_im(inout[16 * stride]);
twr = c_re(W[15]);
twi = c_im(W[15]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[48 * stride]);
ti = c_im(inout[48 * stride]);
twr = c_re(W[47]);
twi = c_im(W[47]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[24 * stride]);
ti = c_im(inout[24 * stride]);
twr = c_re(W[23]);
twi = c_im(W[23]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[56 * stride]);
ti = c_im(inout[56 * stride]);
twr = c_re(W[55]);
twi = c_im(W[55]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_0 = tre2_0_0 + tre2_0_1;
tim0_0_0 = tim2_0_0 + tim2_0_1;
tre0_4_0 = tre2_0_0 - tre2_0_1;
tim0_4_0 = tim2_0_0 - tim2_0_1;
tre0_2_0 = tre2_1_0 + tim2_1_1;
tim0_2_0 = tim2_1_0 - tre2_1_1;
tre0_6_0 = tre2_1_0 - tim2_1_1;
tim0_6_0 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_0 = tre2_0_0 + tre2_0_1;
tim0_1_0 = tim2_0_0 + tim2_0_1;
tre0_5_0 = tre2_0_0 - tre2_0_1;
tim0_5_0 = tim2_0_0 - tim2_0_1;
tre0_3_0 = tre2_1_0 + tim2_1_1;
tim0_3_0 = tim2_1_0 - tre2_1_1;
tre0_7_0 = tre2_1_0 - tim2_1_1;
tim0_7_0 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[33 * stride]);
ti = c_im(inout[33 * stride]);
twr = c_re(W[32]);
twi = c_im(W[32]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[41 * stride]);
ti = c_im(inout[41 * stride]);
twr = c_re(W[40]);
twi = c_im(W[40]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[17 * stride]);
ti = c_im(inout[17 * stride]);
twr = c_re(W[16]);
twi = c_im(W[16]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[49 * stride]);
ti = c_im(inout[49 * stride]);
twr = c_re(W[48]);
twi = c_im(W[48]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[25 * stride]);
ti = c_im(inout[25 * stride]);
twr = c_re(W[24]);
twi = c_im(W[24]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[57 * stride]);
ti = c_im(inout[57 * stride]);
twr = c_re(W[56]);
twi = c_im(W[56]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_1 = tre2_0_0 + tre2_0_1;
tim0_0_1 = tim2_0_0 + tim2_0_1;
tre0_4_1 = tre2_0_0 - tre2_0_1;
tim0_4_1 = tim2_0_0 - tim2_0_1;
tre0_2_1 = tre2_1_0 + tim2_1_1;
tim0_2_1 = tim2_1_0 - tre2_1_1;
tre0_6_1 = tre2_1_0 - tim2_1_1;
tim0_6_1 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_1 = tre2_0_0 + tre2_0_1;
tim0_1_1 = tim2_0_0 + tim2_0_1;
tre0_5_1 = tre2_0_0 - tre2_0_1;
tim0_5_1 = tim2_0_0 - tim2_0_1;
tre0_3_1 = tre2_1_0 + tim2_1_1;
tim0_3_1 = tim2_1_0 - tre2_1_1;
tre0_7_1 = tre2_1_0 - tim2_1_1;
tim0_7_1 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[34 * stride]);
ti = c_im(inout[34 * stride]);
twr = c_re(W[33]);
twi = c_im(W[33]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[10 * stride]);
ti = c_im(inout[10 * stride]);
twr = c_re(W[9]);
twi = c_im(W[9]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[42 * stride]);
ti = c_im(inout[42 * stride]);
twr = c_re(W[41]);
twi = c_im(W[41]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[18 * stride]);
ti = c_im(inout[18 * stride]);
twr = c_re(W[17]);
twi = c_im(W[17]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[50 * stride]);
ti = c_im(inout[50 * stride]);
twr = c_re(W[49]);
twi = c_im(W[49]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[26 * stride]);
ti = c_im(inout[26 * stride]);
twr = c_re(W[25]);
twi = c_im(W[25]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[58 * stride]);
ti = c_im(inout[58 * stride]);
twr = c_re(W[57]);
twi = c_im(W[57]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_2 = tre2_0_0 + tre2_0_1;
tim0_0_2 = tim2_0_0 + tim2_0_1;
tre0_4_2 = tre2_0_0 - tre2_0_1;
tim0_4_2 = tim2_0_0 - tim2_0_1;
tre0_2_2 = tre2_1_0 + tim2_1_1;
tim0_2_2 = tim2_1_0 - tre2_1_1;
tre0_6_2 = tre2_1_0 - tim2_1_1;
tim0_6_2 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_2 = tre2_0_0 + tre2_0_1;
tim0_1_2 = tim2_0_0 + tim2_0_1;
tre0_5_2 = tre2_0_0 - tre2_0_1;
tim0_5_2 = tim2_0_0 - tim2_0_1;
tre0_3_2 = tre2_1_0 + tim2_1_1;
tim0_3_2 = tim2_1_0 - tre2_1_1;
tre0_7_2 = tre2_1_0 - tim2_1_1;
tim0_7_2 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[35 * stride]);
ti = c_im(inout[35 * stride]);
twr = c_re(W[34]);
twi = c_im(W[34]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[11 * stride]);
ti = c_im(inout[11 * stride]);
twr = c_re(W[10]);
twi = c_im(W[10]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[43 * stride]);
ti = c_im(inout[43 * stride]);
twr = c_re(W[42]);
twi = c_im(W[42]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[19 * stride]);
ti = c_im(inout[19 * stride]);
twr = c_re(W[18]);
twi = c_im(W[18]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[51 * stride]);
ti = c_im(inout[51 * stride]);
twr = c_re(W[50]);
twi = c_im(W[50]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[27 * stride]);
ti = c_im(inout[27 * stride]);
twr = c_re(W[26]);
twi = c_im(W[26]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[59 * stride]);
ti = c_im(inout[59 * stride]);
twr = c_re(W[58]);
twi = c_im(W[58]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_3 = tre2_0_0 + tre2_0_1;
tim0_0_3 = tim2_0_0 + tim2_0_1;
tre0_4_3 = tre2_0_0 - tre2_0_1;
tim0_4_3 = tim2_0_0 - tim2_0_1;
tre0_2_3 = tre2_1_0 + tim2_1_1;
tim0_2_3 = tim2_1_0 - tre2_1_1;
tre0_6_3 = tre2_1_0 - tim2_1_1;
tim0_6_3 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_3 = tre2_0_0 + tre2_0_1;
tim0_1_3 = tim2_0_0 + tim2_0_1;
tre0_5_3 = tre2_0_0 - tre2_0_1;
tim0_5_3 = tim2_0_0 - tim2_0_1;
tre0_3_3 = tre2_1_0 + tim2_1_1;
tim0_3_3 = tim2_1_0 - tre2_1_1;
tre0_7_3 = tre2_1_0 - tim2_1_1;
tim0_7_3 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[36 * stride]);
ti = c_im(inout[36 * stride]);
twr = c_re(W[35]);
twi = c_im(W[35]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[12 * stride]);
ti = c_im(inout[12 * stride]);
twr = c_re(W[11]);
twi = c_im(W[11]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[44 * stride]);
ti = c_im(inout[44 * stride]);
twr = c_re(W[43]);
twi = c_im(W[43]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[20 * stride]);
ti = c_im(inout[20 * stride]);
twr = c_re(W[19]);
twi = c_im(W[19]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[52 * stride]);
ti = c_im(inout[52 * stride]);
twr = c_re(W[51]);
twi = c_im(W[51]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[28 * stride]);
ti = c_im(inout[28 * stride]);
twr = c_re(W[27]);
twi = c_im(W[27]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[60 * stride]);
ti = c_im(inout[60 * stride]);
twr = c_re(W[59]);
twi = c_im(W[59]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_4 = tre2_0_0 + tre2_0_1;
tim0_0_4 = tim2_0_0 + tim2_0_1;
tre0_4_4 = tre2_0_0 - tre2_0_1;
tim0_4_4 = tim2_0_0 - tim2_0_1;
tre0_2_4 = tre2_1_0 + tim2_1_1;
tim0_2_4 = tim2_1_0 - tre2_1_1;
tre0_6_4 = tre2_1_0 - tim2_1_1;
tim0_6_4 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_4 = tre2_0_0 + tre2_0_1;
tim0_1_4 = tim2_0_0 + tim2_0_1;
tre0_5_4 = tre2_0_0 - tre2_0_1;
tim0_5_4 = tim2_0_0 - tim2_0_1;
tre0_3_4 = tre2_1_0 + tim2_1_1;
tim0_3_4 = tim2_1_0 - tre2_1_1;
tre0_7_4 = tre2_1_0 - tim2_1_1;
tim0_7_4 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[37 * stride]);
ti = c_im(inout[37 * stride]);
twr = c_re(W[36]);
twi = c_im(W[36]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[13 * stride]);
ti = c_im(inout[13 * stride]);
twr = c_re(W[12]);
twi = c_im(W[12]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[45 * stride]);
ti = c_im(inout[45 * stride]);
twr = c_re(W[44]);
twi = c_im(W[44]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[21 * stride]);
ti = c_im(inout[21 * stride]);
twr = c_re(W[20]);
twi = c_im(W[20]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[53 * stride]);
ti = c_im(inout[53 * stride]);
twr = c_re(W[52]);
twi = c_im(W[52]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[29 * stride]);
ti = c_im(inout[29 * stride]);
twr = c_re(W[28]);
twi = c_im(W[28]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[61 * stride]);
ti = c_im(inout[61 * stride]);
twr = c_re(W[60]);
twi = c_im(W[60]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_5 = tre2_0_0 + tre2_0_1;
tim0_0_5 = tim2_0_0 + tim2_0_1;
tre0_4_5 = tre2_0_0 - tre2_0_1;
tim0_4_5 = tim2_0_0 - tim2_0_1;
tre0_2_5 = tre2_1_0 + tim2_1_1;
tim0_2_5 = tim2_1_0 - tre2_1_1;
tre0_6_5 = tre2_1_0 - tim2_1_1;
tim0_6_5 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_5 = tre2_0_0 + tre2_0_1;
tim0_1_5 = tim2_0_0 + tim2_0_1;
tre0_5_5 = tre2_0_0 - tre2_0_1;
tim0_5_5 = tim2_0_0 - tim2_0_1;
tre0_3_5 = tre2_1_0 + tim2_1_1;
tim0_3_5 = tim2_1_0 - tre2_1_1;
tre0_7_5 = tre2_1_0 - tim2_1_1;
tim0_7_5 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[38 * stride]);
ti = c_im(inout[38 * stride]);
twr = c_re(W[37]);
twi = c_im(W[37]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[14 * stride]);
ti = c_im(inout[14 * stride]);
twr = c_re(W[13]);
twi = c_im(W[13]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[46 * stride]);
ti = c_im(inout[46 * stride]);
twr = c_re(W[45]);
twi = c_im(W[45]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[22 * stride]);
ti = c_im(inout[22 * stride]);
twr = c_re(W[21]);
twi = c_im(W[21]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[54 * stride]);
ti = c_im(inout[54 * stride]);
twr = c_re(W[53]);
twi = c_im(W[53]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[30 * stride]);
ti = c_im(inout[30 * stride]);
twr = c_re(W[29]);
twi = c_im(W[29]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[62 * stride]);
ti = c_im(inout[62 * stride]);
twr = c_re(W[61]);
twi = c_im(W[61]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_6 = tre2_0_0 + tre2_0_1;
tim0_0_6 = tim2_0_0 + tim2_0_1;
tre0_4_6 = tre2_0_0 - tre2_0_1;
tim0_4_6 = tim2_0_0 - tim2_0_1;
tre0_2_6 = tre2_1_0 + tim2_1_1;
tim0_2_6 = tim2_1_0 - tre2_1_1;
tre0_6_6 = tre2_1_0 - tim2_1_1;
tim0_6_6 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_6 = tre2_0_0 + tre2_0_1;
tim0_1_6 = tim2_0_0 + tim2_0_1;
tre0_5_6 = tre2_0_0 - tre2_0_1;
tim0_5_6 = tim2_0_0 - tim2_0_1;
tre0_3_6 = tre2_1_0 + tim2_1_1;
tim0_3_6 = tim2_1_0 - tre2_1_1;
tre0_7_6 = tre2_1_0 - tim2_1_1;
tim0_7_6 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[39 * stride]);
ti = c_im(inout[39 * stride]);
twr = c_re(W[38]);
twi = c_im(W[38]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[15 * stride]);
ti = c_im(inout[15 * stride]);
twr = c_re(W[14]);
twi = c_im(W[14]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[47 * stride]);
ti = c_im(inout[47 * stride]);
twr = c_re(W[46]);
twi = c_im(W[46]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[23 * stride]);
ti = c_im(inout[23 * stride]);
twr = c_re(W[22]);
twi = c_im(W[22]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[55 * stride]);
ti = c_im(inout[55 * stride]);
twr = c_re(W[54]);
twi = c_im(W[54]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[31 * stride]);
ti = c_im(inout[31 * stride]);
twr = c_re(W[30]);
twi = c_im(W[30]);
tre2_0_0 = (tr * twr) - (ti * twi);
tim2_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[63 * stride]);
ti = c_im(inout[63 * stride]);
twr = c_re(W[62]);
twi = c_im(W[62]);
tre2_1_0 = (tr * twr) - (ti * twi);
tim2_1_0 = (tr * twi) + (ti * twr);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_7 = tre2_0_0 + tre2_0_1;
tim0_0_7 = tim2_0_0 + tim2_0_1;
tre0_4_7 = tre2_0_0 - tre2_0_1;
tim0_4_7 = tim2_0_0 - tim2_0_1;
tre0_2_7 = tre2_1_0 + tim2_1_1;
tim0_2_7 = tim2_1_0 - tre2_1_1;
tre0_6_7 = tre2_1_0 - tim2_1_1;
tim0_6_7 = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
tre0_1_7 = tre2_0_0 + tre2_0_1;
tim0_1_7 = tim2_0_0 + tim2_0_1;
tre0_5_7 = tre2_0_0 - tre2_0_1;
tim0_5_7 = tim2_0_0 - tim2_0_1;
tre0_3_7 = tre2_1_0 + tim2_1_1;
tim0_3_7 = tim2_1_0 - tre2_1_1;
tre0_7_7 = tre2_1_0 - tim2_1_1;
tim0_7_7 = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[0]) = tre2_0_0 + tre2_0_1;
c_im(inout[0]) = tim2_0_0 + tim2_0_1;
c_re(inout[32 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[32 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[16 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[16 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[48 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[48 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[8 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[8 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[40 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[40 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[24 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[24 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[56 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[56 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_4) + (((FFTW_REAL) FFTW_K382683432) * tim0_1_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_4) - (((FFTW_REAL) FFTW_K382683432) * tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tre0_1_1) + (((FFTW_REAL) FFTW_K098017140) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tim0_1_1) - (((FFTW_REAL) FFTW_K098017140) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_1_5) + (((FFTW_REAL) FFTW_K471396736) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_1_5) - (((FFTW_REAL) FFTW_K471396736) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_2) + (((FFTW_REAL) FFTW_K195090322) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_2) - (((FFTW_REAL) FFTW_K195090322) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_6) + (((FFTW_REAL) FFTW_K555570233) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_6) - (((FFTW_REAL) FFTW_K555570233) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_1_3) + (((FFTW_REAL) FFTW_K290284677) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_1_3) - (((FFTW_REAL) FFTW_K290284677) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_1_7) + (((FFTW_REAL) FFTW_K634393284) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_1_7) - (((FFTW_REAL) FFTW_K634393284) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[33 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[33 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[17 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[17 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[49 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[49 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[9 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[9 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[41 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[41 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[25 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[25 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[57 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[57 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_4 + tim0_2_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_4 - tre0_2_4);
tre1_0_0 = tre0_2_0 + tre2_1_0;
tim1_0_0 = tim0_2_0 + tim2_1_0;
tre1_1_0 = tre0_2_0 - tre2_1_0;
tim1_1_0 = tim0_2_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_2_1) + (((FFTW_REAL) FFTW_K195090322) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_2_1) - (((FFTW_REAL) FFTW_K195090322) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_2_5) + (((FFTW_REAL) FFTW_K831469612) * tim0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_2_5) - (((FFTW_REAL) FFTW_K831469612) * tre0_2_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_2) + (((FFTW_REAL) FFTW_K382683432) * tim0_2_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_2) - (((FFTW_REAL) FFTW_K382683432) * tre0_2_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_6) + (((FFTW_REAL) FFTW_K923879532) * tim0_2_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_2_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_2_3) + (((FFTW_REAL) FFTW_K555570233) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_2_3) - (((FFTW_REAL) FFTW_K555570233) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_2_7) + (((FFTW_REAL) FFTW_K980785280) * tim0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_2_7) - (((FFTW_REAL) FFTW_K980785280) * tre0_2_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[2 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[2 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[34 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[34 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[18 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[18 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[50 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[50 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[10 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[10 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[42 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[42 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[26 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[26 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[58 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[58 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_4) + (((FFTW_REAL) FFTW_K923879532) * tim0_3_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_4) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_4);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_3_1) + (((FFTW_REAL) FFTW_K290284677) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_3_1) - (((FFTW_REAL) FFTW_K290284677) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_3_5) + (((FFTW_REAL) FFTW_K995184726) * tim0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_3_5) - (((FFTW_REAL) FFTW_K995184726) * tre0_3_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_2) + (((FFTW_REAL) FFTW_K555570233) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_2) - (((FFTW_REAL) FFTW_K555570233) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_3_6) - (((FFTW_REAL) FFTW_K195090322) * tre0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_3_6) + (((FFTW_REAL) FFTW_K980785280) * tre0_3_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tre0_3_3) + (((FFTW_REAL) FFTW_K773010453) * tim0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tim0_3_3) - (((FFTW_REAL) FFTW_K773010453) * tre0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_3_7) - (((FFTW_REAL) FFTW_K471396736) * tre0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K471396736) * tim0_3_7) + (((FFTW_REAL) FFTW_K881921264) * tre0_3_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[3 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[3 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[35 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[35 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[19 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[19 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[51 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[51 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[11 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[11 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[43 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[43 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[27 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[27 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[59 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[59 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_4_0 + tim0_4_4;
tim1_0_0 = tim0_4_0 - tre0_4_4;
tre1_1_0 = tre0_4_0 - tim0_4_4;
tim1_1_0 = tim0_4_0 + tre0_4_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_1) + (((FFTW_REAL) FFTW_K382683432) * tim0_4_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_1) - (((FFTW_REAL) FFTW_K382683432) * tre0_4_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_5) - (((FFTW_REAL) FFTW_K382683432) * tre0_4_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_5) + (((FFTW_REAL) FFTW_K923879532) * tre0_4_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_2 + tim0_4_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_2 - tre0_4_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_6 - tre0_4_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_6 + tre0_4_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_3) + (((FFTW_REAL) FFTW_K923879532) * tim0_4_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_4_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_7) - (((FFTW_REAL) FFTW_K923879532) * tre0_4_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_7) + (((FFTW_REAL) FFTW_K382683432) * tre0_4_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[4 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[4 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[36 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[36 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[20 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[20 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[52 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[52 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[12 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[12 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[44 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[44 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[28 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[28 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[60 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[60 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_5_4) - (((FFTW_REAL) FFTW_K382683432) * tre0_5_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_5_4) + (((FFTW_REAL) FFTW_K923879532) * tre0_5_4);
tre1_0_0 = tre0_5_0 + tre2_1_0;
tim1_0_0 = tim0_5_0 - tim2_1_0;
tre1_1_0 = tre0_5_0 - tre2_1_0;
tim1_1_0 = tim0_5_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_5_1) + (((FFTW_REAL) FFTW_K471396736) * tim0_5_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_5_1) - (((FFTW_REAL) FFTW_K471396736) * tre0_5_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K634393284) * tim0_5_5) - (((FFTW_REAL) FFTW_K773010453) * tre0_5_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_5_5) + (((FFTW_REAL) FFTW_K634393284) * tre0_5_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_5_2) + (((FFTW_REAL) FFTW_K831469612) * tim0_5_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_5_2) - (((FFTW_REAL) FFTW_K831469612) * tre0_5_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_5_6) - (((FFTW_REAL) FFTW_K980785280) * tre0_5_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_5_6) + (((FFTW_REAL) FFTW_K195090322) * tre0_5_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_5_3) + (((FFTW_REAL) FFTW_K995184726) * tim0_5_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_5_3) - (((FFTW_REAL) FFTW_K995184726) * tre0_5_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_5_7) + (((FFTW_REAL) FFTW_K290284677) * tim0_5_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tre0_5_7) - (((FFTW_REAL) FFTW_K956940335) * tim0_5_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[5 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[5 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[37 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[37 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[21 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[21 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[53 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[53 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[13 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[13 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[45 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[45 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[29 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[29 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[61 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[61 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_6_4 - tre0_6_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_6_4 + tre0_6_4);
tre1_0_0 = tre0_6_0 + tre2_1_0;
tim1_0_0 = tim0_6_0 - tim2_1_0;
tre1_1_0 = tre0_6_0 - tre2_1_0;
tim1_1_0 = tim0_6_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_6_1) + (((FFTW_REAL) FFTW_K555570233) * tim0_6_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_6_1) - (((FFTW_REAL) FFTW_K555570233) * tre0_6_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_6_5) - (((FFTW_REAL) FFTW_K980785280) * tre0_6_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_6_5) + (((FFTW_REAL) FFTW_K195090322) * tre0_6_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_6_2) + (((FFTW_REAL) FFTW_K923879532) * tim0_6_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_6_2) - (((FFTW_REAL) FFTW_K923879532) * tre0_6_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_6_6) + (((FFTW_REAL) FFTW_K382683432) * tim0_6_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_6_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_6_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_6_3) - (((FFTW_REAL) FFTW_K195090322) * tre0_6_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_6_3) + (((FFTW_REAL) FFTW_K980785280) * tre0_6_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_6_7) + (((FFTW_REAL) FFTW_K831469612) * tim0_6_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_6_7) - (((FFTW_REAL) FFTW_K555570233) * tim0_6_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_1_0 - tim2_0_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = (-(tim2_0_0 + tim2_1_0));
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[6 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[6 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[38 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[38 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[22 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[22 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[54 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[54 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[14 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[14 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[46 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[46 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[30 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[30 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[62 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[62 * stride]) = tim2_1_0 + tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_7_4) - (((FFTW_REAL) FFTW_K923879532) * tre0_7_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_7_4) + (((FFTW_REAL) FFTW_K382683432) * tre0_7_4);
tre1_0_0 = tre0_7_0 + tre2_1_0;
tim1_0_0 = tim0_7_0 - tim2_1_0;
tre1_1_0 = tre0_7_0 - tre2_1_0;
tim1_1_0 = tim0_7_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_7_1) + (((FFTW_REAL) FFTW_K634393284) * tim0_7_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_7_1) - (((FFTW_REAL) FFTW_K634393284) * tre0_7_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_7_5) + (((FFTW_REAL) FFTW_K290284677) * tim0_7_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tre0_7_5) - (((FFTW_REAL) FFTW_K956940335) * tim0_7_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_7_2) + (((FFTW_REAL) FFTW_K980785280) * tim0_7_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_7_2) - (((FFTW_REAL) FFTW_K980785280) * tre0_7_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_7_6) + (((FFTW_REAL) FFTW_K831469612) * tim0_7_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_7_6) - (((FFTW_REAL) FFTW_K555570233) * tim0_7_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_7_3) - (((FFTW_REAL) FFTW_K471396736) * tre0_7_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K471396736) * tim0_7_3) + (((FFTW_REAL) FFTW_K881921264) * tre0_7_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_7_7) - (((FFTW_REAL) FFTW_K995184726) * tim0_7_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_7_7) + (((FFTW_REAL) FFTW_K995184726) * tre0_7_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_1_0 - tim2_0_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = (-(tim2_0_0 + tim2_1_0));
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[7 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[7 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[39 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[39 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[23 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[23 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[55 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[55 * stride]) = tim2_1_0 + tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 + tim1_1_2;
tim2_0_0 = tim1_1_0 - tre1_1_2;
tre2_1_0 = tre1_1_0 - tim1_1_2;
tim2_1_0 = tim1_1_0 + tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 + tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 - tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 - tre1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_3 + tre1_1_3);
tre2_0_1 = tre3_0_0 + tre3_1_0;
tim2_0_1 = tim3_0_0 - tim3_1_0;
tre2_1_1 = tre3_0_0 - tre3_1_0;
tim2_1_1 = tim3_0_0 + tim3_1_0;
}
c_re(inout[15 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[15 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[47 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[47 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[31 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[31 * stride]) = tim2_1_0 - tre2_1_1;
c_re(inout[63 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[63 * stride]) = tim2_1_0 + tre2_1_1;
}
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 102 FP additions and 60 FP multiplications */
void fftw_twiddle_7(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 6) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) - (ti * twi);
tim0_1_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre0_2_0 = (tr * twr) - (ti * twi);
tim0_2_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre0_3_0 = (tr * twr) - (ti * twi);
tim0_3_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre0_4_0 = (tr * twr) - (ti * twi);
tim0_4_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre0_5_0 = (tr * twr) - (ti * twi);
tim0_5_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre0_6_0 = (tr * twr) - (ti * twi);
tim0_6_0 = (tr * twi) + (ti * twr);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_2_0 + tre0_5_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_1_0 - tim0_6_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_2_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_3_0 - tim0_4_0));
c_re(inout[stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[6 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_2_0 + tim0_5_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_6_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_5_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_4_0 - tre0_3_0));
c_im(inout[stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[6 * stride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_1_0 - tim0_6_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_5_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_4_0 - tim0_3_0));
c_re(inout[2 * stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[5 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_6_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_2_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_3_0 - tre0_4_0));
c_im(inout[2 * stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[5 * stride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_1_0 - tim0_6_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_5_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_3_0 - tim0_4_0));
c_re(inout[3 * stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[4 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_6_0 - tre0_1_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_2_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_4_0 - tre0_3_0));
c_im(inout[3 * stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[4 * stride]) = tim1_0_0 - tim1_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 66 FP additions and 32 FP multiplications */
void fftw_twiddle_8(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 7) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(inout[0]) = tre1_0_0 + tre1_0_1;
c_im(inout[0]) = tim1_0_0 + tim1_0_1;
c_re(inout[4 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[4 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[2 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[2 * stride]) = tim1_1_0 - tre1_1_1;
c_re(inout[6 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[6 * stride]) = tim1_1_0 + tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_1_0 + tim0_1_2;
tim1_0_0 = tim0_1_0 - tre0_1_2;
tre1_1_0 = tre0_1_0 - tim0_1_2;
tim1_1_0 = tim0_1_0 + tre0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_1 + tim0_1_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_1 - tre0_1_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_3 - tre0_1_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_3 + tre0_1_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
c_re(inout[stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[5 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[5 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[3 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[3 * stride]) = tim1_1_0 - tre1_1_1;
c_re(inout[7 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[7 * stride]) = tim1_1_0 + tre1_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 108 FP additions and 72 FP multiplications */
void fftw_twiddle_9(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 8) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre1_2_0 = (tr * twr) - (ti * twi);
tim1_2_0 = (tr * twi) + (ti * twr);
}
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre1_2_0 = (tr * twr) - (ti * twi);
tim1_2_0 = (tr * twi) + (ti * twr);
}
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) - (ti * twi);
tim1_0_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) - (ti * twi);
tim1_1_0 = (tr * twi) + (ti * twr);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre1_2_0 = (tr * twr) - (ti * twi);
tim1_2_0 = (tr * twi) + (ti * twr);
}
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(inout[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_1 - tim0_0_2);
c_re(inout[3 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[6 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_2 - tre0_0_1);
c_im(inout[3 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[6 * stride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tre0_1_1) + (((FFTW_REAL) FFTW_K642787609) * tim0_1_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tim0_1_1) - (((FFTW_REAL) FFTW_K642787609) * tre0_1_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_1_2) + (((FFTW_REAL) FFTW_K984807753) * tim0_1_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_1_2) - (((FFTW_REAL) FFTW_K984807753) * tre0_1_2);
c_re(inout[stride]) = tre0_1_0 + tre1_1_0 + tre1_2_0;
c_im(inout[stride]) = tim0_1_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 - tim1_2_0);
c_re(inout[4 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[7 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
c_im(inout[4 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[7 * stride]) = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_2_1) + (((FFTW_REAL) FFTW_K984807753) * tim0_2_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_2_1) - (((FFTW_REAL) FFTW_K984807753) * tre0_2_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K342020143) * tim0_2_2) - (((FFTW_REAL) FFTW_K939692620) * tre0_2_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K939692620) * tim0_2_2) + (((FFTW_REAL) FFTW_K342020143) * tre0_2_2);
c_re(inout[2 * stride]) = tre0_2_0 + tre1_1_0 + tre1_2_0;
c_im(inout[2 * stride]) = tim0_2_0 + tim1_1_0 - tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_1_0 + tim1_2_0);
c_re(inout[5 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[8 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 + (((FFTW_REAL) FFTW_K499999999) * (tim1_2_0 - tim1_1_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_2_0 - tre1_1_0);
c_im(inout[5 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[8 * stride]) = tim2_0_0 - tim2_1_0;
}
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 126 FP additions and 68 FP multiplications */
void fftwi_twiddle_10(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 9) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_4 = tre1_0_0 + tre1_1_0;
tim0_0_4 = tim1_0_0 + tim1_1_0;
tre0_1_4 = tre1_0_0 - tre1_1_0;
tim0_1_4 = tim1_0_0 - tim1_1_0;
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2 + tre0_0_3 + tre0_0_4;
c_im(inout[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2 + tim0_0_3 + tim0_0_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_1 + tre0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_2 + tre0_0_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_0_4 - tim0_0_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_0_3 - tim0_0_2));
c_re(inout[6 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[4 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_1 + tim0_0_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_2 + tim0_0_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_0_1 - tre0_0_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_0_2 - tre0_0_3));
c_im(inout[6 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[4 * stride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_0_2 + tre0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_0_1 + tre0_0_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_0_4 - tim0_0_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_0_2 - tim0_0_3));
c_re(inout[2 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[8 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_0_2 + tim0_0_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_0_1 + tim0_0_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_0_1 - tre0_0_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_0_3 - tre0_0_2));
c_im(inout[2 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[8 * stride]) = tim2_0_0 - tim2_1_0;
}
c_re(inout[5 * stride]) = tre0_1_0 + tre0_1_1 + tre0_1_2 + tre0_1_3 + tre0_1_4;
c_im(inout[5 * stride]) = tim0_1_0 + tim0_1_1 + tim0_1_2 + tim0_1_3 + tim0_1_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_1 + tre0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_2 + tre0_1_3));
tre2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_1_4 - tim0_1_1)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_1_3 - tim0_1_2));
c_re(inout[stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[9 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_1 + tim0_1_4)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_2 + tim0_1_3));
tim2_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_1 - tre0_1_4)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_1_2 - tre0_1_3));
c_im(inout[stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[9 * stride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_2 + tre0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_1 + tre0_1_4));
tre2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_1_4 - tim0_1_1)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_1_2 - tim0_1_3));
c_re(inout[7 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[3 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_2 + tim0_1_3)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_1 + tim0_1_4));
tim2_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_1 - tre0_1_4)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_1_3 - tre0_1_2));
c_im(inout[7 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[3 * stride]) = tim2_0_0 - tim2_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 174 FP additions and 84 FP multiplications */
void fftwi_twiddle_16(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 15) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(inout[0]);
tim2_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[12 * stride]);
ti = c_im(inout[12 * stride]);
twr = c_re(W[11]);
twi = c_im(W[11]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 - tim1_1_1;
tim0_1_0 = tim1_1_0 + tre1_1_1;
tre0_3_0 = tre1_1_0 + tim1_1_1;
tim0_3_0 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[13 * stride]);
ti = c_im(inout[13 * stride]);
twr = c_re(W[12]);
twi = c_im(W[12]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 - tim1_1_1;
tim0_1_1 = tim1_1_0 + tre1_1_1;
tre0_3_1 = tre1_1_0 + tim1_1_1;
tim0_3_1 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[10 * stride]);
ti = c_im(inout[10 * stride]);
twr = c_re(W[9]);
twi = c_im(W[9]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[14 * stride]);
ti = c_im(inout[14 * stride]);
twr = c_re(W[13]);
twi = c_im(W[13]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 - tim1_1_1;
tim0_1_2 = tim1_1_0 + tre1_1_1;
tre0_3_2 = tre1_1_0 + tim1_1_1;
tim0_3_2 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[11 * stride]);
ti = c_im(inout[11 * stride]);
twr = c_re(W[10]);
twi = c_im(W[10]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[15 * stride]);
ti = c_im(inout[15 * stride]);
twr = c_re(W[14]);
twi = c_im(W[14]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 - tim1_1_1;
tim0_1_3 = tim1_1_0 + tre1_1_1;
tre0_3_3 = tre1_1_0 + tim1_1_1;
tim0_3_3 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(inout[0]) = tre1_0_0 + tre1_0_1;
c_im(inout[0]) = tim1_0_0 + tim1_0_1;
c_re(inout[8 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[8 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[4 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[4 * stride]) = tim1_1_0 + tre1_1_1;
c_re(inout[12 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[12 * stride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_2 - tim0_1_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_2 + tre0_1_2);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_1) - (((FFTW_REAL) FFTW_K382683432) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_1) + (((FFTW_REAL) FFTW_K382683432) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_1_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_3) + (((FFTW_REAL) FFTW_K923879532) * tre0_1_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(inout[stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[9 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[9 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[5 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[5 * stride]) = tim1_1_0 + tre1_1_1;
c_re(inout[13 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[13 * stride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_2_0 - tim0_2_2;
tim1_0_0 = tim0_2_0 + tre0_2_2;
tre1_1_0 = tre0_2_0 + tim0_2_2;
tim1_1_0 = tim0_2_0 - tre0_2_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_1 - tim0_2_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_1 + tre0_2_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_3 + tim0_2_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_3 - tim0_2_3);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(inout[2 * stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[2 * stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[10 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[10 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[6 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[6 * stride]) = tim1_1_0 + tre1_1_1;
c_re(inout[14 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[14 * stride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_2 + tim0_3_2);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_2 - tim0_3_2);
tre1_0_0 = tre0_3_0 - tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 + tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_1) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_1) + (((FFTW_REAL) FFTW_K923879532) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_3) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_3);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_3_3) + (((FFTW_REAL) FFTW_K382683432) * tre0_3_3);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
c_re(inout[3 * stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[3 * stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[11 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[11 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[7 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[7 * stride]) = tim1_1_0 + tre1_1_1;
c_re(inout[15 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[15 * stride]) = tim1_1_0 - tre1_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 6 FP additions and 4 FP multiplications */
void fftwi_twiddle_2(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 1) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) + (ti * twi);
tim0_1_0 = (ti * twr) - (tr * twi);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0;
c_re(inout[stride]) = tre0_0_0 - tre0_1_0;
c_im(inout[stride]) = tim0_0_0 - tim0_1_0;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 18 FP additions and 12 FP multiplications */
void fftwi_twiddle_3(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 2) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) + (ti * twi);
tim0_1_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre0_2_0 = (tr * twr) + (ti * twi);
tim0_2_0 = (ti * twr) - (tr * twi);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_0 + tre0_2_0));
tre1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_2_0 - tim0_1_0);
c_re(inout[stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[2 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_0 + tim0_2_0));
tim1_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_1_0 - tre0_2_0);
c_im(inout[stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[2 * stride]) = tim1_0_0 - tim1_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 438 FP additions and 212 FP multiplications */
void fftwi_twiddle_32(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 31) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(inout[0]);
tim2_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[16 * stride]);
ti = c_im(inout[16 * stride]);
twr = c_re(W[15]);
twi = c_im(W[15]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[24 * stride]);
ti = c_im(inout[24 * stride]);
twr = c_re(W[23]);
twi = c_im(W[23]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_0 = tre1_0_0 + tre1_0_1;
tim0_0_0 = tim1_0_0 + tim1_0_1;
tre0_2_0 = tre1_0_0 - tre1_0_1;
tim0_2_0 = tim1_0_0 - tim1_0_1;
tre0_1_0 = tre1_1_0 - tim1_1_1;
tim0_1_0 = tim1_1_0 + tre1_1_1;
tre0_3_0 = tre1_1_0 + tim1_1_1;
tim0_3_0 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[17 * stride]);
ti = c_im(inout[17 * stride]);
twr = c_re(W[16]);
twi = c_im(W[16]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[25 * stride]);
ti = c_im(inout[25 * stride]);
twr = c_re(W[24]);
twi = c_im(W[24]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_1 = tre1_0_0 + tre1_0_1;
tim0_0_1 = tim1_0_0 + tim1_0_1;
tre0_2_1 = tre1_0_0 - tre1_0_1;
tim0_2_1 = tim1_0_0 - tim1_0_1;
tre0_1_1 = tre1_1_0 - tim1_1_1;
tim0_1_1 = tim1_1_0 + tre1_1_1;
tre0_3_1 = tre1_1_0 + tim1_1_1;
tim0_3_1 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[18 * stride]);
ti = c_im(inout[18 * stride]);
twr = c_re(W[17]);
twi = c_im(W[17]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[10 * stride]);
ti = c_im(inout[10 * stride]);
twr = c_re(W[9]);
twi = c_im(W[9]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[26 * stride]);
ti = c_im(inout[26 * stride]);
twr = c_re(W[25]);
twi = c_im(W[25]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_2 = tre1_0_0 + tre1_0_1;
tim0_0_2 = tim1_0_0 + tim1_0_1;
tre0_2_2 = tre1_0_0 - tre1_0_1;
tim0_2_2 = tim1_0_0 - tim1_0_1;
tre0_1_2 = tre1_1_0 - tim1_1_1;
tim0_1_2 = tim1_1_0 + tre1_1_1;
tre0_3_2 = tre1_1_0 + tim1_1_1;
tim0_3_2 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[19 * stride]);
ti = c_im(inout[19 * stride]);
twr = c_re(W[18]);
twi = c_im(W[18]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[11 * stride]);
ti = c_im(inout[11 * stride]);
twr = c_re(W[10]);
twi = c_im(W[10]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[27 * stride]);
ti = c_im(inout[27 * stride]);
twr = c_re(W[26]);
twi = c_im(W[26]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_3 = tre1_0_0 + tre1_0_1;
tim0_0_3 = tim1_0_0 + tim1_0_1;
tre0_2_3 = tre1_0_0 - tre1_0_1;
tim0_2_3 = tim1_0_0 - tim1_0_1;
tre0_1_3 = tre1_1_0 - tim1_1_1;
tim0_1_3 = tim1_1_0 + tre1_1_1;
tre0_3_3 = tre1_1_0 + tim1_1_1;
tim0_3_3 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[20 * stride]);
ti = c_im(inout[20 * stride]);
twr = c_re(W[19]);
twi = c_im(W[19]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[12 * stride]);
ti = c_im(inout[12 * stride]);
twr = c_re(W[11]);
twi = c_im(W[11]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[28 * stride]);
ti = c_im(inout[28 * stride]);
twr = c_re(W[27]);
twi = c_im(W[27]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_4 = tre1_0_0 + tre1_0_1;
tim0_0_4 = tim1_0_0 + tim1_0_1;
tre0_2_4 = tre1_0_0 - tre1_0_1;
tim0_2_4 = tim1_0_0 - tim1_0_1;
tre0_1_4 = tre1_1_0 - tim1_1_1;
tim0_1_4 = tim1_1_0 + tre1_1_1;
tre0_3_4 = tre1_1_0 + tim1_1_1;
tim0_3_4 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[21 * stride]);
ti = c_im(inout[21 * stride]);
twr = c_re(W[20]);
twi = c_im(W[20]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[13 * stride]);
ti = c_im(inout[13 * stride]);
twr = c_re(W[12]);
twi = c_im(W[12]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[29 * stride]);
ti = c_im(inout[29 * stride]);
twr = c_re(W[28]);
twi = c_im(W[28]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_5 = tre1_0_0 + tre1_0_1;
tim0_0_5 = tim1_0_0 + tim1_0_1;
tre0_2_5 = tre1_0_0 - tre1_0_1;
tim0_2_5 = tim1_0_0 - tim1_0_1;
tre0_1_5 = tre1_1_0 - tim1_1_1;
tim0_1_5 = tim1_1_0 + tre1_1_1;
tre0_3_5 = tre1_1_0 + tim1_1_1;
tim0_3_5 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[22 * stride]);
ti = c_im(inout[22 * stride]);
twr = c_re(W[21]);
twi = c_im(W[21]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[14 * stride]);
ti = c_im(inout[14 * stride]);
twr = c_re(W[13]);
twi = c_im(W[13]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[30 * stride]);
ti = c_im(inout[30 * stride]);
twr = c_re(W[29]);
twi = c_im(W[29]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_6 = tre1_0_0 + tre1_0_1;
tim0_0_6 = tim1_0_0 + tim1_0_1;
tre0_2_6 = tre1_0_0 - tre1_0_1;
tim0_2_6 = tim1_0_0 - tim1_0_1;
tre0_1_6 = tre1_1_0 - tim1_1_1;
tim0_1_6 = tim1_1_0 + tre1_1_1;
tre0_3_6 = tre1_1_0 + tim1_1_1;
tim0_3_6 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[23 * stride]);
ti = c_im(inout[23 * stride]);
twr = c_re(W[22]);
twi = c_im(W[22]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[15 * stride]);
ti = c_im(inout[15 * stride]);
twr = c_re(W[14]);
twi = c_im(W[14]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[31 * stride]);
ti = c_im(inout[31 * stride]);
twr = c_re(W[30]);
twi = c_im(W[30]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
tre0_0_7 = tre1_0_0 + tre1_0_1;
tim0_0_7 = tim1_0_0 + tim1_0_1;
tre0_2_7 = tre1_0_0 - tre1_0_1;
tim0_2_7 = tim1_0_0 - tim1_0_1;
tre0_1_7 = tre1_1_0 - tim1_1_1;
tim0_1_7 = tim1_1_0 + tre1_1_1;
tre0_3_7 = tre1_1_0 + tim1_1_1;
tim0_3_7 = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[0]) = tre2_0_0 + tre2_0_1;
c_im(inout[0]) = tim2_0_0 + tim2_0_1;
c_re(inout[16 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[16 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[8 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[8 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[24 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[24 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[4 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[4 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[20 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[20 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[12 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[12 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[28 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[28 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_4 - tim0_1_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_4 + tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_1) - (((FFTW_REAL) FFTW_K195090322) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_1) + (((FFTW_REAL) FFTW_K195090322) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_1_5) - (((FFTW_REAL) FFTW_K831469612) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_1_5) + (((FFTW_REAL) FFTW_K831469612) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_2) - (((FFTW_REAL) FFTW_K382683432) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_2) + (((FFTW_REAL) FFTW_K382683432) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_1_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_1_6) + (((FFTW_REAL) FFTW_K923879532) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_3) - (((FFTW_REAL) FFTW_K555570233) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_3) + (((FFTW_REAL) FFTW_K555570233) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_1_7) - (((FFTW_REAL) FFTW_K980785280) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_1_7) + (((FFTW_REAL) FFTW_K980785280) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[17 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[17 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[9 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[9 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[25 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[25 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[5 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[5 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[21 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[21 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[13 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[13 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[29 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[29 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_2_0 - tim0_2_4;
tim1_0_0 = tim0_2_0 + tre0_2_4;
tre1_1_0 = tre0_2_0 + tim0_2_4;
tim1_1_0 = tim0_2_0 - tre0_2_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_1) - (((FFTW_REAL) FFTW_K382683432) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_1) + (((FFTW_REAL) FFTW_K382683432) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_5) + (((FFTW_REAL) FFTW_K923879532) * tim0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_5) - (((FFTW_REAL) FFTW_K382683432) * tim0_2_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_2 - tim0_2_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_2 + tre0_2_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_6 + tim0_2_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_6 - tim0_2_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_3) + (((FFTW_REAL) FFTW_K923879532) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_7) + (((FFTW_REAL) FFTW_K382683432) * tim0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_7) - (((FFTW_REAL) FFTW_K923879532) * tim0_2_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[2 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[2 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[18 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[18 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[10 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[10 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[26 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[26 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[6 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[6 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[22 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[22 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[14 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[14 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[30 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[30 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_4 + tim0_3_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_3_4 - tim0_3_4);
tre1_0_0 = tre0_3_0 - tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 + tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_1) - (((FFTW_REAL) FFTW_K555570233) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_1) + (((FFTW_REAL) FFTW_K555570233) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_3_5) + (((FFTW_REAL) FFTW_K195090322) * tim0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_3_5) - (((FFTW_REAL) FFTW_K980785280) * tim0_3_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_2) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_2) + (((FFTW_REAL) FFTW_K923879532) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_3_6) + (((FFTW_REAL) FFTW_K382683432) * tre0_3_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_3_3) + (((FFTW_REAL) FFTW_K980785280) * tim0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_3_3) - (((FFTW_REAL) FFTW_K195090322) * tim0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_7) - (((FFTW_REAL) FFTW_K555570233) * tre0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_3_7) + (((FFTW_REAL) FFTW_K831469612) * tre0_3_7);
tre1_0_3 = tre2_1_0 - tre2_0_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = (-(tre2_0_0 + tre2_1_0));
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[3 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[3 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[19 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[19 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[11 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[11 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[27 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[27 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[7 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[7 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[23 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[23 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[15 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[15 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[31 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[31 * stride]) = tim2_1_0 - tre2_1_1;
}
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 22 FP additions and 12 FP multiplications */
void fftwi_twiddle_4(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 3) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1;
c_im(inout[0]) = tim0_0_0 + tim0_0_1;
c_re(inout[2 * stride]) = tre0_0_0 - tre0_0_1;
c_im(inout[2 * stride]) = tim0_0_0 - tim0_0_1;
c_re(inout[stride]) = tre0_1_0 - tim0_1_1;
c_im(inout[stride]) = tim0_1_0 + tre0_1_1;
c_re(inout[3 * stride]) = tre0_1_0 + tim0_1_1;
c_im(inout[3 * stride]) = tim0_1_0 - tre0_1_1;
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 52 FP additions and 32 FP multiplications */
void fftwi_twiddle_5(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 4) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) + (ti * twi);
tim0_1_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre0_2_0 = (tr * twr) + (ti * twi);
tim0_2_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre0_3_0 = (tr * twr) + (ti * twi);
tim0_3_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre0_4_0 = (tr * twr) + (ti * twi);
tim0_4_0 = (ti * twr) - (tr * twi);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_1_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_2_0 + tre0_3_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tim0_4_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K587785252) * (tim0_3_0 - tim0_2_0));
c_re(inout[stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[4 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_1_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_2_0 + tim0_3_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K951056516) * (tre0_1_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K587785252) * (tre0_2_0 - tre0_3_0));
c_im(inout[stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[4 * stride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tre0_2_0 + tre0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tre0_1_0 + tre0_4_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tim0_4_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K951056516) * (tim0_2_0 - tim0_3_0));
c_re(inout[2 * stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[3 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K309016994) * (tim0_2_0 + tim0_3_0)) - (((FFTW_REAL) FFTW_K809016994) * (tim0_1_0 + tim0_4_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K587785252) * (tre0_1_0 - tre0_4_0)) + (((FFTW_REAL) FFTW_K951056516) * (tre0_3_0 - tre0_2_0));
c_im(inout[2 * stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[3 * stride]) = tim1_0_0 - tim1_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 50 FP additions and 28 FP multiplications */
void fftwi_twiddle_6(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 5) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(inout[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_2 - tim0_0_1);
c_re(inout[4 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[2 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_1 - tre0_0_2);
c_im(inout[4 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[2 * stride]) = tim2_0_0 - tim2_1_0;
}
c_re(inout[3 * stride]) = tre0_1_0 + tre0_1_1 + tre0_1_2;
c_im(inout[3 * stride]) = tim0_1_0 + tim0_1_1 + tim0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_1_1 + tre0_1_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_1_2 - tim0_1_1);
c_re(inout[stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[5 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_1_1 + tim0_1_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_1_1 - tre0_1_2);
c_im(inout[stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[5 * stride]) = tim2_0_0 - tim2_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 1054 FP additions and 500 FP multiplications */
void fftwi_twiddle_64(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 63) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_0_4;
FFTW_REAL tim0_0_4;
FFTW_REAL tre0_0_5;
FFTW_REAL tim0_0_5;
FFTW_REAL tre0_0_6;
FFTW_REAL tim0_0_6;
FFTW_REAL tre0_0_7;
FFTW_REAL tim0_0_7;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
FFTW_REAL tre0_1_4;
FFTW_REAL tim0_1_4;
FFTW_REAL tre0_1_5;
FFTW_REAL tim0_1_5;
FFTW_REAL tre0_1_6;
FFTW_REAL tim0_1_6;
FFTW_REAL tre0_1_7;
FFTW_REAL tim0_1_7;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
FFTW_REAL tre0_2_3;
FFTW_REAL tim0_2_3;
FFTW_REAL tre0_2_4;
FFTW_REAL tim0_2_4;
FFTW_REAL tre0_2_5;
FFTW_REAL tim0_2_5;
FFTW_REAL tre0_2_6;
FFTW_REAL tim0_2_6;
FFTW_REAL tre0_2_7;
FFTW_REAL tim0_2_7;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_3_1;
FFTW_REAL tim0_3_1;
FFTW_REAL tre0_3_2;
FFTW_REAL tim0_3_2;
FFTW_REAL tre0_3_3;
FFTW_REAL tim0_3_3;
FFTW_REAL tre0_3_4;
FFTW_REAL tim0_3_4;
FFTW_REAL tre0_3_5;
FFTW_REAL tim0_3_5;
FFTW_REAL tre0_3_6;
FFTW_REAL tim0_3_6;
FFTW_REAL tre0_3_7;
FFTW_REAL tim0_3_7;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_4_1;
FFTW_REAL tim0_4_1;
FFTW_REAL tre0_4_2;
FFTW_REAL tim0_4_2;
FFTW_REAL tre0_4_3;
FFTW_REAL tim0_4_3;
FFTW_REAL tre0_4_4;
FFTW_REAL tim0_4_4;
FFTW_REAL tre0_4_5;
FFTW_REAL tim0_4_5;
FFTW_REAL tre0_4_6;
FFTW_REAL tim0_4_6;
FFTW_REAL tre0_4_7;
FFTW_REAL tim0_4_7;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_5_1;
FFTW_REAL tim0_5_1;
FFTW_REAL tre0_5_2;
FFTW_REAL tim0_5_2;
FFTW_REAL tre0_5_3;
FFTW_REAL tim0_5_3;
FFTW_REAL tre0_5_4;
FFTW_REAL tim0_5_4;
FFTW_REAL tre0_5_5;
FFTW_REAL tim0_5_5;
FFTW_REAL tre0_5_6;
FFTW_REAL tim0_5_6;
FFTW_REAL tre0_5_7;
FFTW_REAL tim0_5_7;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
FFTW_REAL tre0_6_1;
FFTW_REAL tim0_6_1;
FFTW_REAL tre0_6_2;
FFTW_REAL tim0_6_2;
FFTW_REAL tre0_6_3;
FFTW_REAL tim0_6_3;
FFTW_REAL tre0_6_4;
FFTW_REAL tim0_6_4;
FFTW_REAL tre0_6_5;
FFTW_REAL tim0_6_5;
FFTW_REAL tre0_6_6;
FFTW_REAL tim0_6_6;
FFTW_REAL tre0_6_7;
FFTW_REAL tim0_6_7;
FFTW_REAL tre0_7_0;
FFTW_REAL tim0_7_0;
FFTW_REAL tre0_7_1;
FFTW_REAL tim0_7_1;
FFTW_REAL tre0_7_2;
FFTW_REAL tim0_7_2;
FFTW_REAL tre0_7_3;
FFTW_REAL tim0_7_3;
FFTW_REAL tre0_7_4;
FFTW_REAL tim0_7_4;
FFTW_REAL tre0_7_5;
FFTW_REAL tim0_7_5;
FFTW_REAL tre0_7_6;
FFTW_REAL tim0_7_6;
FFTW_REAL tre0_7_7;
FFTW_REAL tim0_7_7;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = c_re(inout[0]);
tim2_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[32 * stride]);
ti = c_im(inout[32 * stride]);
twr = c_re(W[31]);
twi = c_im(W[31]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[40 * stride]);
ti = c_im(inout[40 * stride]);
twr = c_re(W[39]);
twi = c_im(W[39]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[16 * stride]);
ti = c_im(inout[16 * stride]);
twr = c_re(W[15]);
twi = c_im(W[15]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[48 * stride]);
ti = c_im(inout[48 * stride]);
twr = c_re(W[47]);
twi = c_im(W[47]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[24 * stride]);
ti = c_im(inout[24 * stride]);
twr = c_re(W[23]);
twi = c_im(W[23]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[56 * stride]);
ti = c_im(inout[56 * stride]);
twr = c_re(W[55]);
twi = c_im(W[55]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_0 = tre2_0_0 + tre2_0_1;
tim0_0_0 = tim2_0_0 + tim2_0_1;
tre0_4_0 = tre2_0_0 - tre2_0_1;
tim0_4_0 = tim2_0_0 - tim2_0_1;
tre0_2_0 = tre2_1_0 - tim2_1_1;
tim0_2_0 = tim2_1_0 + tre2_1_1;
tre0_6_0 = tre2_1_0 + tim2_1_1;
tim0_6_0 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_0 = tre2_0_0 + tre2_0_1;
tim0_1_0 = tim2_0_0 + tim2_0_1;
tre0_5_0 = tre2_0_0 - tre2_0_1;
tim0_5_0 = tim2_0_0 - tim2_0_1;
tre0_3_0 = tre2_1_0 - tim2_1_1;
tim0_3_0 = tim2_1_0 + tre2_1_1;
tre0_7_0 = tre2_1_0 + tim2_1_1;
tim0_7_0 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[33 * stride]);
ti = c_im(inout[33 * stride]);
twr = c_re(W[32]);
twi = c_im(W[32]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[9 * stride]);
ti = c_im(inout[9 * stride]);
twr = c_re(W[8]);
twi = c_im(W[8]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[41 * stride]);
ti = c_im(inout[41 * stride]);
twr = c_re(W[40]);
twi = c_im(W[40]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[17 * stride]);
ti = c_im(inout[17 * stride]);
twr = c_re(W[16]);
twi = c_im(W[16]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[49 * stride]);
ti = c_im(inout[49 * stride]);
twr = c_re(W[48]);
twi = c_im(W[48]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[25 * stride]);
ti = c_im(inout[25 * stride]);
twr = c_re(W[24]);
twi = c_im(W[24]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[57 * stride]);
ti = c_im(inout[57 * stride]);
twr = c_re(W[56]);
twi = c_im(W[56]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_1 = tre2_0_0 + tre2_0_1;
tim0_0_1 = tim2_0_0 + tim2_0_1;
tre0_4_1 = tre2_0_0 - tre2_0_1;
tim0_4_1 = tim2_0_0 - tim2_0_1;
tre0_2_1 = tre2_1_0 - tim2_1_1;
tim0_2_1 = tim2_1_0 + tre2_1_1;
tre0_6_1 = tre2_1_0 + tim2_1_1;
tim0_6_1 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_1 = tre2_0_0 + tre2_0_1;
tim0_1_1 = tim2_0_0 + tim2_0_1;
tre0_5_1 = tre2_0_0 - tre2_0_1;
tim0_5_1 = tim2_0_0 - tim2_0_1;
tre0_3_1 = tre2_1_0 - tim2_1_1;
tim0_3_1 = tim2_1_0 + tre2_1_1;
tre0_7_1 = tre2_1_0 + tim2_1_1;
tim0_7_1 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[34 * stride]);
ti = c_im(inout[34 * stride]);
twr = c_re(W[33]);
twi = c_im(W[33]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[10 * stride]);
ti = c_im(inout[10 * stride]);
twr = c_re(W[9]);
twi = c_im(W[9]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[42 * stride]);
ti = c_im(inout[42 * stride]);
twr = c_re(W[41]);
twi = c_im(W[41]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[18 * stride]);
ti = c_im(inout[18 * stride]);
twr = c_re(W[17]);
twi = c_im(W[17]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[50 * stride]);
ti = c_im(inout[50 * stride]);
twr = c_re(W[49]);
twi = c_im(W[49]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[26 * stride]);
ti = c_im(inout[26 * stride]);
twr = c_re(W[25]);
twi = c_im(W[25]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[58 * stride]);
ti = c_im(inout[58 * stride]);
twr = c_re(W[57]);
twi = c_im(W[57]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_2 = tre2_0_0 + tre2_0_1;
tim0_0_2 = tim2_0_0 + tim2_0_1;
tre0_4_2 = tre2_0_0 - tre2_0_1;
tim0_4_2 = tim2_0_0 - tim2_0_1;
tre0_2_2 = tre2_1_0 - tim2_1_1;
tim0_2_2 = tim2_1_0 + tre2_1_1;
tre0_6_2 = tre2_1_0 + tim2_1_1;
tim0_6_2 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_2 = tre2_0_0 + tre2_0_1;
tim0_1_2 = tim2_0_0 + tim2_0_1;
tre0_5_2 = tre2_0_0 - tre2_0_1;
tim0_5_2 = tim2_0_0 - tim2_0_1;
tre0_3_2 = tre2_1_0 - tim2_1_1;
tim0_3_2 = tim2_1_0 + tre2_1_1;
tre0_7_2 = tre2_1_0 + tim2_1_1;
tim0_7_2 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[35 * stride]);
ti = c_im(inout[35 * stride]);
twr = c_re(W[34]);
twi = c_im(W[34]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[11 * stride]);
ti = c_im(inout[11 * stride]);
twr = c_re(W[10]);
twi = c_im(W[10]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[43 * stride]);
ti = c_im(inout[43 * stride]);
twr = c_re(W[42]);
twi = c_im(W[42]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[19 * stride]);
ti = c_im(inout[19 * stride]);
twr = c_re(W[18]);
twi = c_im(W[18]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[51 * stride]);
ti = c_im(inout[51 * stride]);
twr = c_re(W[50]);
twi = c_im(W[50]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[27 * stride]);
ti = c_im(inout[27 * stride]);
twr = c_re(W[26]);
twi = c_im(W[26]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[59 * stride]);
ti = c_im(inout[59 * stride]);
twr = c_re(W[58]);
twi = c_im(W[58]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_3 = tre2_0_0 + tre2_0_1;
tim0_0_3 = tim2_0_0 + tim2_0_1;
tre0_4_3 = tre2_0_0 - tre2_0_1;
tim0_4_3 = tim2_0_0 - tim2_0_1;
tre0_2_3 = tre2_1_0 - tim2_1_1;
tim0_2_3 = tim2_1_0 + tre2_1_1;
tre0_6_3 = tre2_1_0 + tim2_1_1;
tim0_6_3 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_3 = tre2_0_0 + tre2_0_1;
tim0_1_3 = tim2_0_0 + tim2_0_1;
tre0_5_3 = tre2_0_0 - tre2_0_1;
tim0_5_3 = tim2_0_0 - tim2_0_1;
tre0_3_3 = tre2_1_0 - tim2_1_1;
tim0_3_3 = tim2_1_0 + tre2_1_1;
tre0_7_3 = tre2_1_0 + tim2_1_1;
tim0_7_3 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[36 * stride]);
ti = c_im(inout[36 * stride]);
twr = c_re(W[35]);
twi = c_im(W[35]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[12 * stride]);
ti = c_im(inout[12 * stride]);
twr = c_re(W[11]);
twi = c_im(W[11]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[44 * stride]);
ti = c_im(inout[44 * stride]);
twr = c_re(W[43]);
twi = c_im(W[43]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[20 * stride]);
ti = c_im(inout[20 * stride]);
twr = c_re(W[19]);
twi = c_im(W[19]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[52 * stride]);
ti = c_im(inout[52 * stride]);
twr = c_re(W[51]);
twi = c_im(W[51]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[28 * stride]);
ti = c_im(inout[28 * stride]);
twr = c_re(W[27]);
twi = c_im(W[27]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[60 * stride]);
ti = c_im(inout[60 * stride]);
twr = c_re(W[59]);
twi = c_im(W[59]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_4 = tre2_0_0 + tre2_0_1;
tim0_0_4 = tim2_0_0 + tim2_0_1;
tre0_4_4 = tre2_0_0 - tre2_0_1;
tim0_4_4 = tim2_0_0 - tim2_0_1;
tre0_2_4 = tre2_1_0 - tim2_1_1;
tim0_2_4 = tim2_1_0 + tre2_1_1;
tre0_6_4 = tre2_1_0 + tim2_1_1;
tim0_6_4 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_4 = tre2_0_0 + tre2_0_1;
tim0_1_4 = tim2_0_0 + tim2_0_1;
tre0_5_4 = tre2_0_0 - tre2_0_1;
tim0_5_4 = tim2_0_0 - tim2_0_1;
tre0_3_4 = tre2_1_0 - tim2_1_1;
tim0_3_4 = tim2_1_0 + tre2_1_1;
tre0_7_4 = tre2_1_0 + tim2_1_1;
tim0_7_4 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[37 * stride]);
ti = c_im(inout[37 * stride]);
twr = c_re(W[36]);
twi = c_im(W[36]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[13 * stride]);
ti = c_im(inout[13 * stride]);
twr = c_re(W[12]);
twi = c_im(W[12]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[45 * stride]);
ti = c_im(inout[45 * stride]);
twr = c_re(W[44]);
twi = c_im(W[44]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[21 * stride]);
ti = c_im(inout[21 * stride]);
twr = c_re(W[20]);
twi = c_im(W[20]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[53 * stride]);
ti = c_im(inout[53 * stride]);
twr = c_re(W[52]);
twi = c_im(W[52]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[29 * stride]);
ti = c_im(inout[29 * stride]);
twr = c_re(W[28]);
twi = c_im(W[28]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[61 * stride]);
ti = c_im(inout[61 * stride]);
twr = c_re(W[60]);
twi = c_im(W[60]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_5 = tre2_0_0 + tre2_0_1;
tim0_0_5 = tim2_0_0 + tim2_0_1;
tre0_4_5 = tre2_0_0 - tre2_0_1;
tim0_4_5 = tim2_0_0 - tim2_0_1;
tre0_2_5 = tre2_1_0 - tim2_1_1;
tim0_2_5 = tim2_1_0 + tre2_1_1;
tre0_6_5 = tre2_1_0 + tim2_1_1;
tim0_6_5 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_5 = tre2_0_0 + tre2_0_1;
tim0_1_5 = tim2_0_0 + tim2_0_1;
tre0_5_5 = tre2_0_0 - tre2_0_1;
tim0_5_5 = tim2_0_0 - tim2_0_1;
tre0_3_5 = tre2_1_0 - tim2_1_1;
tim0_3_5 = tim2_1_0 + tre2_1_1;
tre0_7_5 = tre2_1_0 + tim2_1_1;
tim0_7_5 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[38 * stride]);
ti = c_im(inout[38 * stride]);
twr = c_re(W[37]);
twi = c_im(W[37]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[14 * stride]);
ti = c_im(inout[14 * stride]);
twr = c_re(W[13]);
twi = c_im(W[13]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[46 * stride]);
ti = c_im(inout[46 * stride]);
twr = c_re(W[45]);
twi = c_im(W[45]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[22 * stride]);
ti = c_im(inout[22 * stride]);
twr = c_re(W[21]);
twi = c_im(W[21]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[54 * stride]);
ti = c_im(inout[54 * stride]);
twr = c_re(W[53]);
twi = c_im(W[53]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[30 * stride]);
ti = c_im(inout[30 * stride]);
twr = c_re(W[29]);
twi = c_im(W[29]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[62 * stride]);
ti = c_im(inout[62 * stride]);
twr = c_re(W[61]);
twi = c_im(W[61]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_6 = tre2_0_0 + tre2_0_1;
tim0_0_6 = tim2_0_0 + tim2_0_1;
tre0_4_6 = tre2_0_0 - tre2_0_1;
tim0_4_6 = tim2_0_0 - tim2_0_1;
tre0_2_6 = tre2_1_0 - tim2_1_1;
tim0_2_6 = tim2_1_0 + tre2_1_1;
tre0_6_6 = tre2_1_0 + tim2_1_1;
tim0_6_6 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_6 = tre2_0_0 + tre2_0_1;
tim0_1_6 = tim2_0_0 + tim2_0_1;
tre0_5_6 = tre2_0_0 - tre2_0_1;
tim0_5_6 = tim2_0_0 - tim2_0_1;
tre0_3_6 = tre2_1_0 - tim2_1_1;
tim0_3_6 = tim2_1_0 + tre2_1_1;
tre0_7_6 = tre2_1_0 + tim2_1_1;
tim0_7_6 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[39 * stride]);
ti = c_im(inout[39 * stride]);
twr = c_re(W[38]);
twi = c_im(W[38]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_0 = tre2_0_0 + tre2_1_0;
tim1_0_0 = tim2_0_0 + tim2_1_0;
tre1_1_0 = tre2_0_0 - tre2_1_0;
tim1_1_0 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[15 * stride]);
ti = c_im(inout[15 * stride]);
twr = c_re(W[14]);
twi = c_im(W[14]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[47 * stride]);
ti = c_im(inout[47 * stride]);
twr = c_re(W[46]);
twi = c_im(W[46]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[23 * stride]);
ti = c_im(inout[23 * stride]);
twr = c_re(W[22]);
twi = c_im(W[22]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[55 * stride]);
ti = c_im(inout[55 * stride]);
twr = c_re(W[54]);
twi = c_im(W[54]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[31 * stride]);
ti = c_im(inout[31 * stride]);
twr = c_re(W[30]);
twi = c_im(W[30]);
tre2_0_0 = (tr * twr) + (ti * twi);
tim2_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[63 * stride]);
ti = c_im(inout[63 * stride]);
twr = c_re(W[62]);
twi = c_im(W[62]);
tre2_1_0 = (tr * twr) + (ti * twi);
tim2_1_0 = (ti * twr) - (tr * twi);
}
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
tre0_0_7 = tre2_0_0 + tre2_0_1;
tim0_0_7 = tim2_0_0 + tim2_0_1;
tre0_4_7 = tre2_0_0 - tre2_0_1;
tim0_4_7 = tim2_0_0 - tim2_0_1;
tre0_2_7 = tre2_1_0 - tim2_1_1;
tim0_2_7 = tim2_1_0 + tre2_1_1;
tre0_6_7 = tre2_1_0 + tim2_1_1;
tim0_6_7 = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
tre0_1_7 = tre2_0_0 + tre2_0_1;
tim0_1_7 = tim2_0_0 + tim2_0_1;
tre0_5_7 = tre2_0_0 - tre2_0_1;
tim0_5_7 = tim2_0_0 - tim2_0_1;
tre0_3_7 = tre2_1_0 - tim2_1_1;
tim0_3_7 = tim2_1_0 + tre2_1_1;
tre0_7_7 = tre2_1_0 + tim2_1_1;
tim0_7_7 = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_0_0 + tre0_0_4;
tim1_0_0 = tim0_0_0 + tim0_0_4;
tre1_1_0 = tre0_0_0 - tre0_0_4;
tim1_1_0 = tim0_0_0 - tim0_0_4;
tre1_0_1 = tre0_0_1 + tre0_0_5;
tim1_0_1 = tim0_0_1 + tim0_0_5;
tre1_1_1 = tre0_0_1 - tre0_0_5;
tim1_1_1 = tim0_0_1 - tim0_0_5;
tre1_0_2 = tre0_0_2 + tre0_0_6;
tim1_0_2 = tim0_0_2 + tim0_0_6;
tre1_1_2 = tre0_0_2 - tre0_0_6;
tim1_1_2 = tim0_0_2 - tim0_0_6;
tre1_0_3 = tre0_0_3 + tre0_0_7;
tim1_0_3 = tim0_0_3 + tim0_0_7;
tre1_1_3 = tre0_0_3 - tre0_0_7;
tim1_1_3 = tim0_0_3 - tim0_0_7;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[0]) = tre2_0_0 + tre2_0_1;
c_im(inout[0]) = tim2_0_0 + tim2_0_1;
c_re(inout[32 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[32 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[16 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[16 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[48 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[48 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[8 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[8 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[40 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[40 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[24 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[24 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[56 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[56 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_1_4) - (((FFTW_REAL) FFTW_K382683432) * tim0_1_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_1_4) + (((FFTW_REAL) FFTW_K382683432) * tre0_1_4);
tre1_0_0 = tre0_1_0 + tre2_1_0;
tim1_0_0 = tim0_1_0 + tim2_1_0;
tre1_1_0 = tre0_1_0 - tre2_1_0;
tim1_1_0 = tim0_1_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tre0_1_1) - (((FFTW_REAL) FFTW_K098017140) * tim0_1_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K995184726) * tim0_1_1) + (((FFTW_REAL) FFTW_K098017140) * tre0_1_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_1_5) - (((FFTW_REAL) FFTW_K471396736) * tim0_1_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_1_5) + (((FFTW_REAL) FFTW_K471396736) * tre0_1_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_1_2) - (((FFTW_REAL) FFTW_K195090322) * tim0_1_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_1_2) + (((FFTW_REAL) FFTW_K195090322) * tre0_1_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_1_6) - (((FFTW_REAL) FFTW_K555570233) * tim0_1_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_1_6) + (((FFTW_REAL) FFTW_K555570233) * tre0_1_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_1_3) - (((FFTW_REAL) FFTW_K290284677) * tim0_1_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_1_3) + (((FFTW_REAL) FFTW_K290284677) * tre0_1_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_1_7) - (((FFTW_REAL) FFTW_K634393284) * tim0_1_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_1_7) + (((FFTW_REAL) FFTW_K634393284) * tre0_1_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[33 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[33 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[17 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[17 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[49 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[49 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[9 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[9 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[41 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[41 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[25 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[25 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[57 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[57 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_2_4 - tim0_2_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_2_4 + tre0_2_4);
tre1_0_0 = tre0_2_0 + tre2_1_0;
tim1_0_0 = tim0_2_0 + tim2_1_0;
tre1_1_0 = tre0_2_0 - tre2_1_0;
tim1_1_0 = tim0_2_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_2_1) - (((FFTW_REAL) FFTW_K195090322) * tim0_2_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tim0_2_1) + (((FFTW_REAL) FFTW_K195090322) * tre0_2_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_2_5) - (((FFTW_REAL) FFTW_K831469612) * tim0_2_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_2_5) + (((FFTW_REAL) FFTW_K831469612) * tre0_2_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_2_2) - (((FFTW_REAL) FFTW_K382683432) * tim0_2_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_2_2) + (((FFTW_REAL) FFTW_K382683432) * tre0_2_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_2_6) - (((FFTW_REAL) FFTW_K923879532) * tim0_2_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_2_6) + (((FFTW_REAL) FFTW_K923879532) * tre0_2_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_2_3) - (((FFTW_REAL) FFTW_K555570233) * tim0_2_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_2_3) + (((FFTW_REAL) FFTW_K555570233) * tre0_2_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_2_7) - (((FFTW_REAL) FFTW_K980785280) * tim0_2_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_2_7) + (((FFTW_REAL) FFTW_K980785280) * tre0_2_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[2 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[2 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[34 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[34 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[18 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[18 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[50 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[50 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[10 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[10 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[42 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[42 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[26 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[26 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[58 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[58 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_3_4) - (((FFTW_REAL) FFTW_K923879532) * tim0_3_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_3_4) + (((FFTW_REAL) FFTW_K923879532) * tre0_3_4);
tre1_0_0 = tre0_3_0 + tre2_1_0;
tim1_0_0 = tim0_3_0 + tim2_1_0;
tre1_1_0 = tre0_3_0 - tre2_1_0;
tim1_1_0 = tim0_3_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tre0_3_1) - (((FFTW_REAL) FFTW_K290284677) * tim0_3_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_3_1) + (((FFTW_REAL) FFTW_K290284677) * tre0_3_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_3_5) - (((FFTW_REAL) FFTW_K995184726) * tim0_3_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_3_5) + (((FFTW_REAL) FFTW_K995184726) * tre0_3_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_3_2) - (((FFTW_REAL) FFTW_K555570233) * tim0_3_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_3_2) + (((FFTW_REAL) FFTW_K555570233) * tre0_3_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_3_6) + (((FFTW_REAL) FFTW_K980785280) * tim0_3_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_3_6) - (((FFTW_REAL) FFTW_K195090322) * tim0_3_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tre0_3_3) - (((FFTW_REAL) FFTW_K773010453) * tim0_3_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K634393284) * tim0_3_3) + (((FFTW_REAL) FFTW_K773010453) * tre0_3_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K471396736) * tre0_3_7) + (((FFTW_REAL) FFTW_K881921264) * tim0_3_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_3_7) - (((FFTW_REAL) FFTW_K471396736) * tim0_3_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[3 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[3 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[35 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[35 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[19 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[19 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[51 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[51 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[11 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[11 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[43 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[43 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[27 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[27 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[59 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[59 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
tre1_0_0 = tre0_4_0 - tim0_4_4;
tim1_0_0 = tim0_4_0 + tre0_4_4;
tre1_1_0 = tre0_4_0 + tim0_4_4;
tim1_1_0 = tim0_4_0 - tre0_4_4;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_1) - (((FFTW_REAL) FFTW_K382683432) * tim0_4_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_4_1) + (((FFTW_REAL) FFTW_K382683432) * tre0_4_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_5) + (((FFTW_REAL) FFTW_K923879532) * tim0_4_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_5) - (((FFTW_REAL) FFTW_K382683432) * tim0_4_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_2 - tim0_4_2);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_4_2 + tre0_4_2);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_6 + tim0_4_6);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_4_6 - tim0_4_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_3) - (((FFTW_REAL) FFTW_K923879532) * tim0_4_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_4_3) + (((FFTW_REAL) FFTW_K923879532) * tre0_4_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_4_7) + (((FFTW_REAL) FFTW_K382683432) * tim0_4_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_4_7) - (((FFTW_REAL) FFTW_K923879532) * tim0_4_7);
tre1_0_3 = tre2_0_0 - tre2_1_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = tre2_0_0 + tre2_1_0;
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[4 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[4 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[36 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[36 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[20 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[20 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[52 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[52 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[12 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[12 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[44 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[44 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[28 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[28 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[60 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[60 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_5_4) + (((FFTW_REAL) FFTW_K923879532) * tim0_5_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_5_4) - (((FFTW_REAL) FFTW_K382683432) * tim0_5_4);
tre1_0_0 = tre0_5_0 - tre2_1_0;
tim1_0_0 = tim0_5_0 + tim2_1_0;
tre1_1_0 = tre0_5_0 + tre2_1_0;
tim1_1_0 = tim0_5_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_5_1) - (((FFTW_REAL) FFTW_K471396736) * tim0_5_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tim0_5_1) + (((FFTW_REAL) FFTW_K471396736) * tre0_5_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_5_5) + (((FFTW_REAL) FFTW_K634393284) * tim0_5_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K634393284) * tre0_5_5) - (((FFTW_REAL) FFTW_K773010453) * tim0_5_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tre0_5_2) - (((FFTW_REAL) FFTW_K831469612) * tim0_5_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_5_2) + (((FFTW_REAL) FFTW_K831469612) * tre0_5_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_5_6) + (((FFTW_REAL) FFTW_K195090322) * tim0_5_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_5_6) - (((FFTW_REAL) FFTW_K980785280) * tim0_5_6);
tre1_0_2 = tre2_0_0 - tre2_1_0;
tim1_0_2 = tim2_0_0 + tim2_1_0;
tre1_1_2 = tre2_0_0 + tre2_1_0;
tim1_1_2 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_5_3) - (((FFTW_REAL) FFTW_K995184726) * tim0_5_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_5_3) + (((FFTW_REAL) FFTW_K995184726) * tre0_5_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tim0_5_7) - (((FFTW_REAL) FFTW_K956940335) * tre0_5_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_5_7) + (((FFTW_REAL) FFTW_K290284677) * tre0_5_7);
tre1_0_3 = tre2_0_0 + tre2_1_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = tre2_0_0 - tre2_1_0;
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[5 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[5 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[37 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[37 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[21 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[21 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[53 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[53 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[13 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[13 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[45 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[45 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[29 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[29 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[61 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[61 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_6_4 + tim0_6_4);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_6_4 - tim0_6_4);
tre1_0_0 = tre0_6_0 - tre2_1_0;
tim1_0_0 = tim0_6_0 + tim2_1_0;
tre1_1_0 = tre0_6_0 + tre2_1_0;
tim1_1_0 = tim0_6_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tre0_6_1) - (((FFTW_REAL) FFTW_K555570233) * tim0_6_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_6_1) + (((FFTW_REAL) FFTW_K555570233) * tre0_6_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_6_5) + (((FFTW_REAL) FFTW_K195090322) * tim0_6_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_6_5) - (((FFTW_REAL) FFTW_K980785280) * tim0_6_5);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_6_2) - (((FFTW_REAL) FFTW_K923879532) * tim0_6_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_6_2) + (((FFTW_REAL) FFTW_K923879532) * tre0_6_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tim0_6_6) - (((FFTW_REAL) FFTW_K923879532) * tre0_6_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tim0_6_6) + (((FFTW_REAL) FFTW_K382683432) * tre0_6_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_6_3) + (((FFTW_REAL) FFTW_K980785280) * tim0_6_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K980785280) * tre0_6_3) - (((FFTW_REAL) FFTW_K195090322) * tim0_6_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_6_7) - (((FFTW_REAL) FFTW_K555570233) * tre0_6_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_6_7) + (((FFTW_REAL) FFTW_K831469612) * tre0_6_7);
tre1_0_3 = tre2_1_0 - tre2_0_0;
tim1_0_3 = tim2_0_0 - tim2_1_0;
tre1_1_3 = (-(tre2_0_0 + tre2_1_0));
tim1_1_3 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[6 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[6 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[38 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[38 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[22 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[22 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[54 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[54 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[14 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[14 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[46 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[46 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[30 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[30 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[62 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[62 * stride]) = tim2_1_0 - tre2_1_1;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_0_2;
FFTW_REAL tim1_0_2;
FFTW_REAL tre1_0_3;
FFTW_REAL tim1_0_3;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
FFTW_REAL tre1_1_2;
FFTW_REAL tim1_1_2;
FFTW_REAL tre1_1_3;
FFTW_REAL tim1_1_3;
{
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_1_0 = (((FFTW_REAL) FFTW_K923879532) * tre0_7_4) + (((FFTW_REAL) FFTW_K382683432) * tim0_7_4);
tim2_1_0 = (((FFTW_REAL) FFTW_K382683432) * tre0_7_4) - (((FFTW_REAL) FFTW_K923879532) * tim0_7_4);
tre1_0_0 = tre0_7_0 - tre2_1_0;
tim1_0_0 = tim0_7_0 + tim2_1_0;
tre1_1_0 = tre0_7_0 + tre2_1_0;
tim1_1_0 = tim0_7_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tre0_7_1) - (((FFTW_REAL) FFTW_K634393284) * tim0_7_1);
tim2_0_0 = (((FFTW_REAL) FFTW_K773010453) * tim0_7_1) + (((FFTW_REAL) FFTW_K634393284) * tre0_7_1);
tre2_1_0 = (((FFTW_REAL) FFTW_K290284677) * tim0_7_5) - (((FFTW_REAL) FFTW_K956940335) * tre0_7_5);
tim2_1_0 = (((FFTW_REAL) FFTW_K956940335) * tim0_7_5) + (((FFTW_REAL) FFTW_K290284677) * tre0_7_5);
tre1_0_1 = tre2_0_0 + tre2_1_0;
tim1_0_1 = tim2_0_0 - tim2_1_0;
tre1_1_1 = tre2_0_0 - tre2_1_0;
tim1_1_1 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tre0_7_2) - (((FFTW_REAL) FFTW_K980785280) * tim0_7_2);
tim2_0_0 = (((FFTW_REAL) FFTW_K195090322) * tim0_7_2) + (((FFTW_REAL) FFTW_K980785280) * tre0_7_2);
tre2_1_0 = (((FFTW_REAL) FFTW_K831469612) * tim0_7_6) - (((FFTW_REAL) FFTW_K555570233) * tre0_7_6);
tim2_1_0 = (((FFTW_REAL) FFTW_K555570233) * tim0_7_6) + (((FFTW_REAL) FFTW_K831469612) * tre0_7_6);
tre1_0_2 = tre2_0_0 + tre2_1_0;
tim1_0_2 = tim2_0_0 - tim2_1_0;
tre1_1_2 = tre2_0_0 - tre2_1_0;
tim1_1_2 = tim2_0_0 + tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = (((FFTW_REAL) FFTW_K471396736) * tre0_7_3) + (((FFTW_REAL) FFTW_K881921264) * tim0_7_3);
tim2_0_0 = (((FFTW_REAL) FFTW_K881921264) * tre0_7_3) - (((FFTW_REAL) FFTW_K471396736) * tim0_7_3);
tre2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tre0_7_7) + (((FFTW_REAL) FFTW_K995184726) * tim0_7_7);
tim2_1_0 = (((FFTW_REAL) FFTW_K098017140) * tim0_7_7) - (((FFTW_REAL) FFTW_K995184726) * tre0_7_7);
tre1_0_3 = tre2_1_0 - tre2_0_0;
tim1_0_3 = tim2_0_0 + tim2_1_0;
tre1_1_3 = (-(tre2_0_0 + tre2_1_0));
tim1_1_3 = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_0_0 + tre1_0_2;
tim2_0_0 = tim1_0_0 + tim1_0_2;
tre2_1_0 = tre1_0_0 - tre1_0_2;
tim2_1_0 = tim1_0_0 - tim1_0_2;
tre2_0_1 = tre1_0_1 + tre1_0_3;
tim2_0_1 = tim1_0_1 + tim1_0_3;
tre2_1_1 = tre1_0_1 - tre1_0_3;
tim2_1_1 = tim1_0_1 - tim1_0_3;
c_re(inout[7 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[7 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[39 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[39 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[23 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[23 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[55 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[55 * stride]) = tim2_1_0 - tre2_1_1;
}
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_0_1;
FFTW_REAL tim2_0_1;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
FFTW_REAL tre2_1_1;
FFTW_REAL tim2_1_1;
tre2_0_0 = tre1_1_0 - tim1_1_2;
tim2_0_0 = tim1_1_0 + tre1_1_2;
tre2_1_0 = tre1_1_0 + tim1_1_2;
tim2_1_0 = tim1_1_0 - tre1_1_2;
{
FFTW_REAL tre3_0_0;
FFTW_REAL tim3_0_0;
FFTW_REAL tre3_1_0;
FFTW_REAL tim3_1_0;
tre3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_1 - tim1_1_1);
tim3_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim1_1_1 + tre1_1_1);
tre3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 + tim1_1_3);
tim3_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre1_1_3 - tim1_1_3);
tre2_0_1 = tre3_0_0 - tre3_1_0;
tim2_0_1 = tim3_0_0 + tim3_1_0;
tre2_1_1 = tre3_0_0 + tre3_1_0;
tim2_1_1 = tim3_0_0 - tim3_1_0;
}
c_re(inout[15 * stride]) = tre2_0_0 + tre2_0_1;
c_im(inout[15 * stride]) = tim2_0_0 + tim2_0_1;
c_re(inout[47 * stride]) = tre2_0_0 - tre2_0_1;
c_im(inout[47 * stride]) = tim2_0_0 - tim2_0_1;
c_re(inout[31 * stride]) = tre2_1_0 - tim2_1_1;
c_im(inout[31 * stride]) = tim2_1_0 + tre2_1_1;
c_re(inout[63 * stride]) = tre2_1_0 + tim2_1_1;
c_im(inout[63 * stride]) = tim2_1_0 - tre2_1_1;
}
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 102 FP additions and 60 FP multiplications */
void fftwi_twiddle_7(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 6) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_3_0;
FFTW_REAL tim0_3_0;
FFTW_REAL tre0_4_0;
FFTW_REAL tim0_4_0;
FFTW_REAL tre0_5_0;
FFTW_REAL tim0_5_0;
FFTW_REAL tre0_6_0;
FFTW_REAL tim0_6_0;
tre0_0_0 = c_re(inout[0]);
tim0_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre0_1_0 = (tr * twr) + (ti * twi);
tim0_1_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre0_2_0 = (tr * twr) + (ti * twi);
tim0_2_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre0_3_0 = (tr * twr) + (ti * twi);
tim0_3_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre0_4_0 = (tr * twr) + (ti * twi);
tim0_4_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre0_5_0 = (tr * twr) + (ti * twi);
tim0_5_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre0_6_0 = (tr * twr) + (ti * twi);
tim0_6_0 = (ti * twr) - (tr * twi);
}
c_re(inout[0]) = tre0_0_0 + tre0_1_0 + tre0_2_0 + tre0_3_0 + tre0_4_0 + tre0_5_0 + tre0_6_0;
c_im(inout[0]) = tim0_0_0 + tim0_1_0 + tim0_2_0 + tim0_3_0 + tim0_4_0 + tim0_5_0 + tim0_6_0;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_1_0 + tre0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_2_0 + tre0_5_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tim0_6_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_5_0 - tim0_2_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_4_0 - tim0_3_0));
c_re(inout[stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[6 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_1_0 + tim0_6_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_2_0 + tim0_5_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K781831482) * (tre0_1_0 - tre0_6_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_2_0 - tre0_5_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_3_0 - tre0_4_0));
c_im(inout[stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[6 * stride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tim0_6_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K433883739) * (tim0_2_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_3_0 - tim0_4_0));
c_re(inout[2 * stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[5 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K974927912) * (tre0_1_0 - tre0_6_0)) + (((FFTW_REAL) FFTW_K433883739) * (tre0_5_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_4_0 - tre0_3_0));
c_im(inout[2 * stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[5 * stride]) = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tre1_1_0;
tre1_0_0 = tre0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tre0_2_0 + tre0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tre0_3_0 + tre0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tre0_1_0 + tre0_6_0));
tre1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tim0_6_0 - tim0_1_0)) + (((FFTW_REAL) FFTW_K781831482) * (tim0_2_0 - tim0_5_0)) + (((FFTW_REAL) FFTW_K974927912) * (tim0_4_0 - tim0_3_0));
c_re(inout[3 * stride]) = tre1_0_0 + tre1_1_0;
c_re(inout[4 * stride]) = tre1_0_0 - tre1_1_0;
}
{
FFTW_REAL tim1_0_0;
FFTW_REAL tim1_1_0;
tim1_0_0 = tim0_0_0 + (((FFTW_REAL) FFTW_K623489801) * (tim0_2_0 + tim0_5_0)) - (((FFTW_REAL) FFTW_K222520933) * (tim0_3_0 + tim0_4_0)) - (((FFTW_REAL) FFTW_K900968867) * (tim0_1_0 + tim0_6_0));
tim1_1_0 = (((FFTW_REAL) FFTW_K433883739) * (tre0_1_0 - tre0_6_0)) + (((FFTW_REAL) FFTW_K781831482) * (tre0_5_0 - tre0_2_0)) + (((FFTW_REAL) FFTW_K974927912) * (tre0_3_0 - tre0_4_0));
c_im(inout[3 * stride]) = tim1_0_0 + tim1_1_0;
c_im(inout[4 * stride]) = tim1_0_0 - tim1_1_0;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 66 FP additions and 32 FP multiplications */
void fftwi_twiddle_8(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 7) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_0_3;
FFTW_REAL tim0_0_3;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_1_3;
FFTW_REAL tim0_1_3;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_0 = tre1_0_0 + tre1_1_0;
tim0_0_0 = tim1_0_0 + tim1_1_0;
tre0_1_0 = tre1_0_0 - tre1_1_0;
tim0_1_0 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_1 = tre1_0_0 + tre1_1_0;
tim0_0_1 = tim1_0_0 + tim1_1_0;
tre0_1_1 = tre1_0_0 - tre1_1_0;
tim0_1_1 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_2 = tre1_0_0 + tre1_1_0;
tim0_0_2 = tim1_0_0 + tim1_1_0;
tre0_1_2 = tre1_0_0 - tre1_1_0;
tim0_1_2 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
tre0_0_3 = tre1_0_0 + tre1_1_0;
tim0_0_3 = tim1_0_0 + tim1_1_0;
tre0_1_3 = tre1_0_0 - tre1_1_0;
tim0_1_3 = tim1_0_0 - tim1_1_0;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_0_0 + tre0_0_2;
tim1_0_0 = tim0_0_0 + tim0_0_2;
tre1_1_0 = tre0_0_0 - tre0_0_2;
tim1_1_0 = tim0_0_0 - tim0_0_2;
tre1_0_1 = tre0_0_1 + tre0_0_3;
tim1_0_1 = tim0_0_1 + tim0_0_3;
tre1_1_1 = tre0_0_1 - tre0_0_3;
tim1_1_1 = tim0_0_1 - tim0_0_3;
c_re(inout[0]) = tre1_0_0 + tre1_0_1;
c_im(inout[0]) = tim1_0_0 + tim1_0_1;
c_re(inout[4 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[4 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[2 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[2 * stride]) = tim1_1_0 + tre1_1_1;
c_re(inout[6 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[6 * stride]) = tim1_1_0 - tre1_1_1;
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_0_1;
FFTW_REAL tim1_0_1;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_1_1;
FFTW_REAL tim1_1_1;
tre1_0_0 = tre0_1_0 - tim0_1_2;
tim1_0_0 = tim0_1_0 + tre0_1_2;
tre1_1_0 = tre0_1_0 + tim0_1_2;
tim1_1_0 = tim0_1_0 - tre0_1_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tim2_0_0;
FFTW_REAL tre2_1_0;
FFTW_REAL tim2_1_0;
tre2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_1 - tim0_1_1);
tim2_0_0 = ((FFTW_REAL) FFTW_K707106781) * (tim0_1_1 + tre0_1_1);
tre2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_3 + tim0_1_3);
tim2_1_0 = ((FFTW_REAL) FFTW_K707106781) * (tre0_1_3 - tim0_1_3);
tre1_0_1 = tre2_0_0 - tre2_1_0;
tim1_0_1 = tim2_0_0 + tim2_1_0;
tre1_1_1 = tre2_0_0 + tre2_1_0;
tim1_1_1 = tim2_0_0 - tim2_1_0;
}
c_re(inout[stride]) = tre1_0_0 + tre1_0_1;
c_im(inout[stride]) = tim1_0_0 + tim1_0_1;
c_re(inout[5 * stride]) = tre1_0_0 - tre1_0_1;
c_im(inout[5 * stride]) = tim1_0_0 - tim1_0_1;
c_re(inout[3 * stride]) = tre1_1_0 - tim1_1_1;
c_im(inout[3 * stride]) = tim1_1_0 + tre1_1_1;
c_re(inout[7 * stride]) = tre1_1_0 + tim1_1_1;
c_im(inout[7 * stride]) = tim1_1_0 - tre1_1_1;
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* This file has been automatically generated --- DO NOT EDIT */
#include "fftw.h"
#include "konst.h"
/* Generated by $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
/* This function contains 108 FP additions and 72 FP multiplications */
void fftwi_twiddle_9(FFTW_COMPLEX *A, const FFTW_COMPLEX *W, int stride, int m, int dist)
{
int i;
COMPLEX *inout;
inout = A;
for (i = 0; i < m; i = i + 1, inout = inout + dist, W = W + 8) {
FFTW_REAL tre0_0_0;
FFTW_REAL tim0_0_0;
FFTW_REAL tre0_0_1;
FFTW_REAL tim0_0_1;
FFTW_REAL tre0_0_2;
FFTW_REAL tim0_0_2;
FFTW_REAL tre0_1_0;
FFTW_REAL tim0_1_0;
FFTW_REAL tre0_1_1;
FFTW_REAL tim0_1_1;
FFTW_REAL tre0_1_2;
FFTW_REAL tim0_1_2;
FFTW_REAL tre0_2_0;
FFTW_REAL tim0_2_0;
FFTW_REAL tre0_2_1;
FFTW_REAL tim0_2_1;
FFTW_REAL tre0_2_2;
FFTW_REAL tim0_2_2;
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_0_0 = c_re(inout[0]);
tim1_0_0 = c_im(inout[0]);
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[3 * stride]);
ti = c_im(inout[3 * stride]);
twr = c_re(W[2]);
twi = c_im(W[2]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[6 * stride]);
ti = c_im(inout[6 * stride]);
twr = c_re(W[5]);
twi = c_im(W[5]);
tre1_2_0 = (tr * twr) + (ti * twi);
tim1_2_0 = (ti * twr) - (tr * twi);
}
tre0_0_0 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_0 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_0 = tre2_0_0 + tre2_1_0;
tre0_2_0 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_0 = tim2_0_0 + tim2_1_0;
tim0_2_0 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[stride]);
ti = c_im(inout[stride]);
twr = c_re(W[0]);
twi = c_im(W[0]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[4 * stride]);
ti = c_im(inout[4 * stride]);
twr = c_re(W[3]);
twi = c_im(W[3]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[7 * stride]);
ti = c_im(inout[7 * stride]);
twr = c_re(W[6]);
twi = c_im(W[6]);
tre1_2_0 = (tr * twr) + (ti * twi);
tim1_2_0 = (ti * twr) - (tr * twi);
}
tre0_0_1 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_1 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_1 = tre2_0_0 + tre2_1_0;
tre0_2_1 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_1 = tim2_0_0 + tim2_1_0;
tim0_2_1 = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_0_0;
FFTW_REAL tim1_0_0;
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[2 * stride]);
ti = c_im(inout[2 * stride]);
twr = c_re(W[1]);
twi = c_im(W[1]);
tre1_0_0 = (tr * twr) + (ti * twi);
tim1_0_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[5 * stride]);
ti = c_im(inout[5 * stride]);
twr = c_re(W[4]);
twi = c_im(W[4]);
tre1_1_0 = (tr * twr) + (ti * twi);
tim1_1_0 = (ti * twr) - (tr * twi);
}
{
FFTW_REAL tr;
FFTW_REAL ti;
FFTW_REAL twr;
FFTW_REAL twi;
tr = c_re(inout[8 * stride]);
ti = c_im(inout[8 * stride]);
twr = c_re(W[7]);
twi = c_im(W[7]);
tre1_2_0 = (tr * twr) + (ti * twi);
tim1_2_0 = (ti * twr) - (tr * twi);
}
tre0_0_2 = tre1_0_0 + tre1_1_0 + tre1_2_0;
tim0_0_2 = tim1_0_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
tre0_1_2 = tre2_0_0 + tre2_1_0;
tre0_2_2 = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim1_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
tim0_1_2 = tim2_0_0 + tim2_1_0;
tim0_2_2 = tim2_0_0 - tim2_1_0;
}
}
c_re(inout[0]) = tre0_0_0 + tre0_0_1 + tre0_0_2;
c_im(inout[0]) = tim0_0_0 + tim0_0_1 + tim0_0_2;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tre0_0_1 + tre0_0_2));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim0_0_2 - tim0_0_1);
c_re(inout[3 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[6 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_0_0 - (((FFTW_REAL) FFTW_K499999999) * (tim0_0_1 + tim0_0_2));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre0_0_1 - tre0_0_2);
c_im(inout[3 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[6 * stride]) = tim2_0_0 - tim2_1_0;
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tre0_1_1) - (((FFTW_REAL) FFTW_K642787609) * tim0_1_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K766044443) * tim0_1_1) + (((FFTW_REAL) FFTW_K642787609) * tre0_1_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_1_2) - (((FFTW_REAL) FFTW_K984807753) * tim0_1_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_1_2) + (((FFTW_REAL) FFTW_K984807753) * tre0_1_2);
c_re(inout[stride]) = tre0_1_0 + tre1_1_0 + tre1_2_0;
c_im(inout[stride]) = tim0_1_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tre1_1_0 + tre1_2_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
c_re(inout[4 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[7 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_1_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 - tre1_2_0);
c_im(inout[4 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[7 * stride]) = tim2_0_0 - tim2_1_0;
}
}
{
FFTW_REAL tre1_1_0;
FFTW_REAL tim1_1_0;
FFTW_REAL tre1_2_0;
FFTW_REAL tim1_2_0;
tre1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tre0_2_1) - (((FFTW_REAL) FFTW_K984807753) * tim0_2_1);
tim1_1_0 = (((FFTW_REAL) FFTW_K173648177) * tim0_2_1) + (((FFTW_REAL) FFTW_K984807753) * tre0_2_1);
tre1_2_0 = (((FFTW_REAL) FFTW_K939692620) * tre0_2_2) + (((FFTW_REAL) FFTW_K342020143) * tim0_2_2);
tim1_2_0 = (((FFTW_REAL) FFTW_K342020143) * tre0_2_2) - (((FFTW_REAL) FFTW_K939692620) * tim0_2_2);
c_re(inout[2 * stride]) = tre0_2_0 + tre1_1_0 - tre1_2_0;
c_im(inout[2 * stride]) = tim0_2_0 + tim1_1_0 + tim1_2_0;
{
FFTW_REAL tre2_0_0;
FFTW_REAL tre2_1_0;
tre2_0_0 = tre0_2_0 + (((FFTW_REAL) FFTW_K499999999) * (tre1_2_0 - tre1_1_0));
tre2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tim1_2_0 - tim1_1_0);
c_re(inout[5 * stride]) = tre2_0_0 + tre2_1_0;
c_re(inout[8 * stride]) = tre2_0_0 - tre2_1_0;
}
{
FFTW_REAL tim2_0_0;
FFTW_REAL tim2_1_0;
tim2_0_0 = tim0_2_0 - (((FFTW_REAL) FFTW_K499999999) * (tim1_1_0 + tim1_2_0));
tim2_1_0 = ((FFTW_REAL) FFTW_K866025403) * (tre1_1_0 + tre1_2_0);
c_im(inout[5 * stride]) = tim2_0_0 + tim2_1_0;
c_im(inout[8 * stride]) = tim2_0_0 - tim2_1_0;
}
}
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* generic.c -- "generic" solvers. They work for all
* n (and are slow)
*/
#include "fftw.h"
#include
#include
void fftw_twiddle_generic(FFTW_COMPLEX *A, const FFTW_COMPLEX *W,
int m, int r, int n, int stride)
{
int i, j, k;
const FFTW_COMPLEX *jp;
FFTW_COMPLEX *kp;
FFTW_COMPLEX *tmp = (FFTW_COMPLEX *)
fftw_malloc(r * sizeof(FFTW_COMPLEX));
for (i = 0; i < m; ++i) {
for (k = 0, kp = tmp; k < r; ++k, kp++) {
FFTW_REAL r0, i0, rt, it, rw, iw;
int l1 = i + m * k;
int l0;
r0 = i0 = 0.0;
for (j = 0, jp = A + i * stride, l0 = 0; j < r; ++j,
jp += m * stride) {
rw = c_re(W[l0]);
iw = c_im(W[l0]);
rt = c_re(*jp);
it = c_im(*jp);
r0 += rt * rw - it * iw;
i0 += rt * iw + it * rw;
l0 += l1;
if (l0 > n)
l0 -= n;
}
c_re(*kp) = r0;
c_im(*kp) = i0;
}
for (k = 0, kp = A + i * stride; k < r; ++k, kp += m * stride)
*kp = tmp[k];
}
fftw_free(tmp);
}
void fftwi_twiddle_generic(FFTW_COMPLEX *A, const FFTW_COMPLEX *W,
int m, int r, int n, int stride)
{
int i, j, k;
const FFTW_COMPLEX *jp;
FFTW_COMPLEX *kp;
FFTW_COMPLEX *tmp = (FFTW_COMPLEX *)
fftw_malloc(r * sizeof(FFTW_COMPLEX));
for (i = 0; i < m; ++i) {
for (k = 0, kp = tmp; k < r; ++k, kp++) {
FFTW_REAL r0, i0, rt, it, rw, iw;
int l1 = i + m * k;
int l0;
r0 = i0 = 0.0;
for (j = 0, jp = A + i * stride, l0 = 0; j < r; ++j,
jp += m * stride) {
rw = c_re(W[l0]);
iw = c_im(W[l0]);
rt = c_re(*jp);
it = c_im(*jp);
r0 += rt * rw + it * iw;
i0 += it * rw - rt * iw;
l0 += l1;
if (l0 > n)
l0 -= n;
}
c_re(*kp) = r0;
c_im(*kp) = i0;
}
for (k = 0, kp = A + i * stride; k < r; ++k, kp += m * stride)
*kp = tmp[k];
}
fftw_free(tmp);
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* malloc.c -- memory allocation related functions
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#if defined FFTW_USING_CILK
#include
#include
#endif
#include "fftw.h"
#include
#include
int fftw_malloc_cnt = 0;
void *(*fftw_malloc_hook) (size_t n) = (void *(*)(size_t n)) 0;
void (*fftw_free_hook) (void *p) = (void (*)(void *p)) 0;
#define FFTW_MALLOC_DEBUG 0
/* sorry for this debugging hack ... */
#define COMMA ,
#if FFTW_MALLOC_DEBUG
#define WHEN_DEBUG(a) a
/*
* debugging malloc/free. Initialize every malloced and freed area to
* random values, just to make sure we are not using uninitialized
* pointers. Also check for writes past the ends of allocated blocks,
* and a couple of other things.
*
* This code is a quick and dirty hack -- use at your own risk.
*/
int fftw_malloc_total = 0;
#define MAGIC 0xABadCafe
#define PAD_FACTOR 2
#define TWOINTS (2 * sizeof(int))
#define VERBOSE_ALLOCATION 0
#if VERBOSE_ALLOCATION
#define WHEN_VERBOSE(a) a
#else
#define WHEN_VERBOSE(a)
#endif
void *fftw_malloc(size_t n)
{
char *p;
int i;
WHEN_VERBOSE({
printf("FFTW_MALLOC %d\n",n);
fflush(stdout);
})
if (n == 0)
fftw_die("Tried to allocate a block of zero size!\n");
fftw_malloc_total += n;
p = (char *) malloc(PAD_FACTOR*n + TWOINTS);
if (!p)
fftw_die("fftw_malloc: out of memory\n");
/* store the size in a known position */
((int *) p)[0] = n;
((int *) p)[1] = MAGIC;
for (i = 0; i < PAD_FACTOR*n; ++i)
p[i + TWOINTS] = (char) (i ^ 0xDEADBEEF);
++fftw_malloc_cnt;
/* skip the size we stored previously */
return (void *) (p + TWOINTS);
}
void fftw_free(void *p)
{
char *q = ((char *) p) - TWOINTS;
if (!p)
fftw_die("fftw_free: tried to free NULL pointer!\n");
if (!q)
fftw_die("fftw_free: tried to free NULL+TWOINTS pointer!\n");
{
int n = ((int *) q)[0];
int magic = ((int *) q)[1];
int i;
WHEN_VERBOSE({
printf("FFTW_FREE %d\n",n);
fflush(stdout);
})
if (n == 0)
fftw_die("Tried to free a freed pointer!\n");
*((int *) q) = 0; /* set to zero to detect duplicate free's */
if (magic != MAGIC)
fftw_die("Wrong magic in fftw_free()!\n");
((int *) q)[1] = ~MAGIC;
if (n < 0)
fftw_die("Tried to free block with corrupt size descriptor!\n");
fftw_malloc_total -= n;
if (fftw_malloc_total < 0)
fftw_die("fftw_malloc_total went negative!\n");
/* check for writing past end of array: */
for (i = n; i < PAD_FACTOR*n; ++i)
if (q[i+TWOINTS] != (char) (i ^ 0xDEADBEEF)) {
fprintf(stderr, "Byte %d past end of array has changed!\n",
i - n + 1);
fftw_die("Array bounds overwritten!\n");
}
for (i = 0; i < PAD_FACTOR*n; ++i)
q[i + TWOINTS] = (char) (i ^ 0xBEEFDEAD);
--fftw_malloc_cnt;
free(q);
}
}
#else /* production version, no hacks */
#define WHEN_DEBUG(a)
void *fftw_malloc(size_t n)
{
void *p;
if (fftw_malloc_hook)
return fftw_malloc_hook(n);
if (n == 0)
n = 1;
p = malloc(n);
if (!p)
fftw_die("fftw_malloc: out of memory\n");
return p;
}
void fftw_free(void *p)
{
if (p) {
if (fftw_free_hook) {
fftw_free_hook(p);
return;
}
free(p);
}
}
#endif
/* die when fatal errors occur */
void fftw_die(char *s)
{
fprintf(stderr, "%s", s);
exit(1);
}
/* check for memory leaks when debugging */
void fftw_check_memory_leaks(void)
{
extern int fftw_node_cnt, fftw_plan_cnt, fftw_twiddle_size;
if (WHEN_DEBUG(fftw_malloc_cnt ||)
WHEN_DEBUG(fftw_malloc_total ||)
fftw_node_cnt || fftw_plan_cnt || fftw_twiddle_size) {
fprintf(stderr,
"MEMORY LEAK!!!\n"
WHEN_DEBUG("fftw_malloc = %d")
" node=%d plan=%d twiddle=%d\n"
WHEN_DEBUG("fftw_malloc_total = %d\n"),
WHEN_DEBUG(fftw_malloc_cnt COMMA)
fftw_node_cnt, fftw_plan_cnt, fftw_twiddle_size
WHEN_DEBUG(COMMA fftw_malloc_total));
exit(1);
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#include "fftw.h"
#include
/*
* Naive O(n^2) algorithm, used for testing purposes
*/
void fftw_naive(int n, FFTW_COMPLEX *in, FFTW_COMPLEX *out)
{
int i, j;
FFTW_COMPLEX sum;
FFTW_COMPLEX w;
FFTW_REAL pi = 3.1415926535897932384626434;
for (j = 0; j < n; ++j) {
c_re(sum) = c_im(sum) = 0.0;
for (i = 0; i < n; ++i) {
c_re(w) = cos((2.0 * pi * (i * j % n)) / n);
c_im(w) = -sin((2.0 * pi * (i * j % n)) / n);
c_re(sum) += c_re(in[i]) * c_re(w) - c_im(in[i]) * c_im(w);
c_im(sum) += c_im(in[i]) * c_re(w) + c_re(in[i]) * c_im(w);
}
out[j] = sum;
}
return;
}
/*
* Naive O(n^2) algorithm, for the inverse.
*/
void fftwi_naive(int n, FFTW_COMPLEX *in, FFTW_COMPLEX *out)
{
int i, j;
FFTW_COMPLEX sum;
FFTW_COMPLEX w;
FFTW_REAL pi = 3.1415926535897932384626434;
for (j = 0; j < n; ++j) {
c_re(sum) = c_im(sum) = 0.0;
for (i = 0; i < n; ++i) {
c_re(w) = cos((2.0 * pi * (i * j % n)) / n);
c_im(w) = sin((2.0 * pi * (i * j % n)) / n);
c_re(sum) += c_re(in[i]) * c_re(w) - c_im(in[i]) * c_im(w);
c_im(sum) += c_im(in[i]) * c_re(w) + c_re(in[i]) * c_im(w);
}
out[j] = sum;
}
return;
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* planner.c -- find the optimal plan
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#if defined FFTW_USING_CILK
#include
#include
#endif
#include "fftw.h"
#include
#include
int fftw_node_cnt = 0;
int fftw_plan_cnt = 0;
#define NOTW_OPTIMAL_SIZE 32
#define TWIDDLE_OPTIMAL_SIZE 12
/* wisdom prototypes */
extern int fftw_wisdom_lookup(int n, int flags, fftw_direction dir,
enum fftw_node_type *type,
int *signature, int replace_p);
extern void fftw_wisdom_add(int n, int flags, fftw_direction dir,
enum fftw_node_type type,
int signature);
/* constructors --- I wish I had ML */
static fftw_plan_node *make_node(void)
{
fftw_plan_node *p = (fftw_plan_node *)
fftw_malloc(sizeof(fftw_plan_node));
p->refcnt = 0;
fftw_node_cnt++;
return p;
}
static void use_node(fftw_plan_node *p)
{
++p->refcnt;
}
static fftw_plan_node *make_node_notw(int size, notw_codelet *codelet)
{
fftw_plan_node *p = make_node();
p->type = FFTW_NOTW;
p->nodeu.notw.size = size;
p->nodeu.notw.codelet = codelet;
return p;
}
static fftw_plan_node *make_node_twiddle(int n, int size, twiddle_codelet *codelet,
fftw_plan_node *recurse,
int flags)
{
fftw_plan_node *p = make_node();
p->type = FFTW_TWIDDLE;
p->nodeu.twiddle.size = size;
p->nodeu.twiddle.codelet = codelet;
p->nodeu.twiddle.recurse = recurse;
use_node(recurse);
if (flags & FFTW_MEASURE)
p->nodeu.twiddle.tw = fftw_create_twiddle(n, size, n / size);
else
p->nodeu.twiddle.tw = 0;
return p;
}
static fftw_plan_node *make_node_generic(int n, int size,
generic_codelet *codelet,
fftw_plan_node *recurse,
int flags)
{
fftw_plan_node *p = make_node();
p->type = FFTW_GENERIC;
p->nodeu.generic.size = size;
p->nodeu.generic.codelet = codelet;
p->nodeu.generic.recurse = recurse;
use_node(recurse);
if (flags & FFTW_MEASURE)
p->nodeu.generic.tw = fftw_create_twiddle(n, 2, n);
else
p->nodeu.generic.tw = 0;
return p;
}
static void destroy_tree(fftw_plan_node *p)
{
if (p) {
--p->refcnt;
if (p->refcnt == 0) {
switch (p->type) {
case FFTW_NOTW:
break;
case FFTW_TWIDDLE:
if (p->nodeu.twiddle.tw)
fftw_destroy_twiddle(p->nodeu.twiddle.tw);
destroy_tree(p->nodeu.twiddle.recurse);
break;
case FFTW_GENERIC:
if (p->nodeu.generic.tw)
fftw_destroy_twiddle(p->nodeu.generic.tw);
destroy_tree(p->nodeu.generic.recurse);
break;
}
fftw_free(p);
fftw_node_cnt--;
}
}
}
/* create a plan with twiddle factors, and other bells and whistles */
static fftw_plan make_plan(int n, fftw_direction dir,
fftw_plan_node *root, int flags,
enum fftw_node_type wisdom_type,
int wisdom_signature)
{
fftw_plan p = (fftw_plan) fftw_malloc(sizeof(struct fftw_plan_struct));
p->n = n;
p->dir = dir;
p->flags = flags;
use_node(root);
p->root = root;
p->cost = 0.0;
p->wisdom_type = wisdom_type;
p->wisdom_signature = wisdom_signature;
p->next = (fftw_plan) 0;
p->refcnt = 0;
fftw_plan_cnt++;
return p;
}
/*
* complete with twiddle factors (because nodes don't have
* them when FFTW_ESTIMATE is set)
*/
static void complete_twiddle(fftw_plan_node *p, int n)
{
int r;
switch (p->type) {
case FFTW_NOTW:
break;
case FFTW_TWIDDLE:
r = p->nodeu.twiddle.size;
if (!p->nodeu.twiddle.tw)
p->nodeu.twiddle.tw = fftw_create_twiddle(n, r, n / r);
complete_twiddle(p->nodeu.twiddle.recurse, n / r);
break;
case FFTW_GENERIC:
r = p->nodeu.generic.size;
if (!p->nodeu.generic.tw)
p->nodeu.generic.tw = fftw_create_twiddle(n, 2, n);
complete_twiddle(p->nodeu.generic.recurse, n / r);
break;
}
}
static void use_plan(fftw_plan p)
{
++p->refcnt;
}
static void destroy_plan(fftw_plan p)
{
--p->refcnt;
if (p->refcnt == 0) {
destroy_tree(p->root);
fftw_plan_cnt--;
fftw_free(p);
}
}
/* end of constructors */
/* management of plan tables */
static void make_empty_table(fftw_plan *table)
{
*table = (fftw_plan) 0;
}
static void insert(fftw_plan *table, fftw_plan this_plan, int n)
{
use_plan(this_plan);
this_plan->n = n;
this_plan->next = *table;
*table = this_plan;
}
static fftw_plan lookup(fftw_plan *table, int n, int flags)
{
fftw_plan p;
for (p = *table; p &&
((p->n != n) || (p->flags != flags)); p = p->next);
return p;
}
static void destroy_table(fftw_plan *table)
{
fftw_plan p, q;
for (p = *table; p; p = q) {
q = p->next;
destroy_plan(p);
}
}
static double estimate_node(fftw_plan_node *p)
{
int k;
switch (p->type) {
case FFTW_NOTW:
k = p->nodeu.notw.size;
return 1.0 + 0.1 * (k - NOTW_OPTIMAL_SIZE) *
(k - NOTW_OPTIMAL_SIZE);
case FFTW_TWIDDLE:
k = p->nodeu.twiddle.size;
return 1.0 + 0.1 * (k - TWIDDLE_OPTIMAL_SIZE) *
(k - TWIDDLE_OPTIMAL_SIZE)
+ estimate_node(p->nodeu.twiddle.recurse);
case FFTW_GENERIC:
k = p->nodeu.generic.size;
return 10.0 + k * k
+ estimate_node(p->nodeu.generic.recurse);
}
return 1.0E20;
}
/* auxiliary functions */
static void compute_cost(fftw_plan plan)
{
if (plan->flags & FFTW_MEASURE)
plan->cost = fftw_measure_runtime(plan);
else {
double c;
c = plan->n * estimate_node(plan->root);
plan->cost = c;
}
}
/* pick the better of two plans and destroy the other one. */
static fftw_plan pick_better(fftw_plan p1, fftw_plan p2)
{
if (!p1)
return p2;
if (!p2)
return p1;
if (p1->cost > p2->cost) {
destroy_plan(p1);
return p2;
} else {
destroy_plan(p2);
return p1;
}
}
/* find the smallest prime factor of n */
static int factor(int n)
{
int r;
/* try 2 */
if ((n & 1) == 0)
return 2;
/* try odd numbers up to sqrt(n) */
for (r = 3; r * r <= n; r += 2)
if (n % r == 0)
return r;
/* n is prime */
return n;
}
/*
* Some macrology for the planner. If you have to write
* the same line of code twice, there must be some bug.
*/
#define NOTW_ITERATOR(p, dir) \
config_notw *p = \
p = (dir == FFTW_FORWARD ? \
fftw_config_notw : fftwi_config_notw)
#define TWIDDLE_ITERATOR(p, dir) \
config_twiddle *p = \
p = (dir == FFTW_FORWARD ? \
fftw_config_twiddle : fftwi_config_twiddle);
#define FORALL_NOTW(p) \
for (; p->size; ++p)
#define FORALL_TWIDDLE(p) \
for (; p->size; ++p)
/******************************************
* Recursive planner *
******************************************/
fftw_plan planner(fftw_plan *table, int n, fftw_direction dir, int flags);
/*
* the planner consists of two parts: one that tries to
* use accumulated wisdom, and one that does not.
* A small driver invokes both parts in sequence
*/
/* planner with wisdom: look up the codelet suggested by the wisdom */
fftw_plan planner_wisdom(fftw_plan *table, int n,
fftw_direction dir, int flags)
{
fftw_plan best = (fftw_plan) 0;
fftw_plan_node *node;
int have_wisdom;
enum fftw_node_type wisdom_type;
int wisdom_signature;
/* see if we remember any wisdom for this case */
have_wisdom = fftw_wisdom_lookup(n, flags, dir,
&wisdom_type, &wisdom_signature, 0);
if (!have_wisdom)
return best;
if (wisdom_type == FFTW_NOTW) {
NOTW_ITERATOR(p, dir);
FORALL_NOTW(p) {
/* see if wisdom applies */
if (wisdom_signature == p->signature &&
p->size == n) {
node = make_node_notw(n, p->codelet);
best = make_plan(n, dir, node, flags,
FFTW_NOTW, p->signature);
use_plan(best);
return best;
}
}
}
if (wisdom_type == FFTW_TWIDDLE) {
TWIDDLE_ITERATOR(p, dir);
FORALL_TWIDDLE(p) {
/* see if wisdom applies */
if (wisdom_signature == p->signature &&
(n % p->size) == 0) {
fftw_plan r = planner(table, n / p->size, dir, flags);
node = make_node_twiddle(n, p->size, p->codelet,
r->root, flags);
best = make_plan(n, dir, node, flags,
FFTW_TWIDDLE, p->signature);
use_plan(best);
destroy_plan(r);
return best;
}
}
}
/*
* BUG (or: TODO) Can we have generic wisdom? This is probably
* an academic question
*/
return best;
}
/*
* planner with no wisdom: try all combinations and pick
* the best
*/
fftw_plan planner_normal(fftw_plan *table, int n, fftw_direction dir,
int flags)
{
fftw_plan best = (fftw_plan) 0;
fftw_plan newplan;
fftw_plan_node *node;
/* see if we have any codelet that solves the problem */
{
NOTW_ITERATOR(p, dir);
FORALL_NOTW(p) {
if (p->size == n) {
node = make_node_notw(n, p->codelet);
newplan = make_plan(n, dir, node, flags,
FFTW_NOTW, p->signature);
use_plan(newplan);
compute_cost(newplan);
best = pick_better(newplan, best);
}
}
}
/* Then, try all available twiddle codelets */
{
TWIDDLE_ITERATOR(p, dir);
FORALL_TWIDDLE(p) {
if ((n % p->size) == 0 &&
(!best || n != p->size)) {
fftw_plan r = planner(table, n / p->size, dir, flags);
node = make_node_twiddle(n, p->size, p->codelet,
r->root, flags);
newplan = make_plan(n, dir, node, flags,
FFTW_TWIDDLE, p->signature);
use_plan(newplan);
destroy_plan(r);
compute_cost(newplan);
best = pick_better(newplan, best);
}
}
}
/*
* if no plan has been found so far, resort to generic codelets
*/
if (!best) {
generic_codelet *codelet = (dir == FFTW_FORWARD ?
fftw_twiddle_generic : fftwi_twiddle_generic);
int size = factor(n);
fftw_plan r = planner(table, n / size, dir, flags);
node = make_node_generic(n, size, codelet, r->root, flags);
newplan = make_plan(n, dir, node, flags, FFTW_GENERIC, 0);
use_plan(newplan);
destroy_plan(r);
compute_cost(newplan);
best = pick_better(newplan, best);
}
return best;
}
fftw_plan planner(fftw_plan *table, int n, fftw_direction dir,
int flags)
{
fftw_plan best = (fftw_plan) 0;
/* see if plan has already been computed */
best = lookup(table, n, flags);
if (best) {
use_plan(best);
return best;
}
/* try a wise plan */
best = planner_wisdom(table, n, dir, flags);
if (!best) {
/* No wisdom. Plan normally. */
best = planner_normal(table, n, dir, flags);
}
if (best) {
insert(table, best, n);
/* remember the wisdom */
fftw_wisdom_add(n, flags, dir, best->wisdom_type,
best->wisdom_signature);
}
return best;
}
fftw_plan fftw_create_plan(int n, fftw_direction dir, int flags)
{
fftw_plan table;
fftw_plan p1;
/* validate parameters */
if (n <= 0)
return (fftw_plan) 0;
if ((dir != FFTW_FORWARD) && (dir != FFTW_BACKWARD))
return (fftw_plan) 0;
make_empty_table(&table);
p1 = planner(&table, n, dir, flags);
destroy_table(&table);
complete_twiddle(p1->root, n);
return p1;
}
void fftw_destroy_plan(fftw_plan plan)
{
destroy_plan(plan);
}
static void print_node(FILE * f, fftw_plan_node *p, int indent)
{
if (p) {
switch (p->type) {
case FFTW_NOTW:
fprintf(f, "%*sFFTW_NOTW %d\n", indent, "",
p->nodeu.notw.size);
break;
case FFTW_TWIDDLE:
fprintf(f, "%*sFFTW_TWIDDLE %d\n", indent, "",
p->nodeu.twiddle.size);
print_node(f, p->nodeu.twiddle.recurse, indent);
break;
case FFTW_GENERIC:
fprintf(f, "%*sFFTW_GENERIC %d\n", indent, "",
p->nodeu.generic.size);
print_node(f, p->nodeu.generic.recurse, indent);
break;
}
}
}
void fftw_fprint_plan(FILE * f, fftw_plan p)
{
fprintf(f, "plan: (cost = %e)\n", p->cost);
print_node(f, p->root, 0);
}
void fftw_print_plan(fftw_plan p)
{
fftw_fprint_plan(stdout, p);
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* timer.c -- this file measures the execution time of
* ffts. This information is used by the planner.
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#include
#include "fftw.h"
#include
#include
/*
* The timer keeps doubling the number of iterations
* until the program runs for more than FFTW_TIME_MIN
*/
double fftw_measure_runtime(fftw_plan plan)
{
FFTW_COMPLEX *in, *out;
fftw_time begin, end;
double t;
int i, iter;
int n;
n = plan->n;
iter = 1;
retry:
in = (FFTW_COMPLEX *) fftw_malloc(n * sizeof(FFTW_COMPLEX));
out = (FFTW_COMPLEX *) fftw_malloc(n * sizeof(FFTW_COMPLEX));
begin = fftw_get_time();
for (i = 0; i < iter; ++i) {
int j;
/* generate random inputs */
for (j = 0; j < n; ++j) {
c_re(in[j]) = 1.0;
c_im(in[j]) = 32.432;
}
fftw(plan, 1, in, 1, 0, out, 1, 0);
}
end = fftw_get_time();
t = fftw_time_to_sec(fftw_time_diff(end,begin));
fftw_free(in);
fftw_free(out);
if (t < FFTW_TIME_MIN) {
iter *= 2;
/*
* See D. E. Knuth, Structured Programming with GOTO Statements,
* Computing Surveys (6), December 1974, for a justification
* of this `goto' in the `n + 1/2' loop.
*/
goto retry;
}
return t / (double)iter;
}
#if defined(MAC) || defined(macintosh)
/* Use Macintosh Time Manager to get the time: */
#pragma only_std_keywords off /* make sure compiler (CW) recognizes the pascal
keywords that are in Timer.h */
#include
#pragma only_std_keywords reset
fftw_time get_Mac_microseconds(void)
{
fftw_time t;
UnsignedWide microsec; /*
* microsec.lo and microsec.hi are
* unsigned long's, and are the two parts
* of a 64 bit unsigned integer
*/
Microseconds(µsec); /* get time in microseconds */
/* store lo and hi words into our structure: */
t.lo = microsec.lo; t.hi = microsec.hi;
return t;
}
fftw_time fftw_time_diff(fftw_time t1, fftw_time t2)
/* This function takes the difference t1 - t2 of two 64 bit
integers, represented by the 32 bit lo and hi words.
if t1 < t2, returns 0. */
{
fftw_time diff;
if (t1.hi < t2.hi) { /* something is wrong...t1 < t2! */
diff.hi = diff.lo = 0;
return diff;
}
else
diff.hi = t1.hi - t2.hi;
if (t1.lo < t2.lo) {
if (diff.hi > 0)
diff.hi -= 1; /* carry */
else { /* something is wrong...t1 < t2! */
diff.hi = diff.lo = 0;
return diff;
}
}
diff.lo = t1.lo - t2.lo;
return diff;
}
#endif
#if defined __WIN32__
#include
static LARGE_INTEGER gFreq;
static int gHaveHiResTimer = 0;
static int gFirstTime = 1;
unsigned long GetPerfTime(void)
{
LARGE_INTEGER lCounter;
if (gFirstTime) {
gFirstTime = 0;
if (QueryPerformanceFrequency(&gFreq)) {
gHaveHiResTimer = 1;
}
}
if (gHaveHiResTimer) {
QueryPerformanceCounter(&lCounter);
return lCounter.u.LowPart;
} else {
#if defined(__QK_USER__)
return (unsigned long) (dclock() * 1000000.0L)
#else
return (unsigned long) clock();
#endif
}
}
double GetPerfSec(double pTime)
{
if (gHaveHiResTimer) {
return pTime / gFreq.u.LowPart; /* assumes HighPart==0 */
} else {
return pTime / CLOCKS_PER_SEC;
}
}
#endif /* __WIN32__ */
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* twiddle.c -- compute twiddle factors
* These are the twiddle factors for *direct* fft. Flip sign to get
* the inverse
*/
/* $Id: fftw.c,v 1.3 2010-01-26 14:06:59 giannozz Exp $ */
#if defined FFTW_USING_CILK
#include
#include
#endif
#include "fftw.h"
#include
#include
#define FFTW_K2PI 6.2831853071795864769252867665590057683943387987502
/*
* compute the W coefficients (that is, powers of the root of 1)
* and store them into an array.
*/
static void fftw_compute_twiddle(int n, int r, int m, FFTW_COMPLEX *W)
{
double twoPiOverN;
int i, j;
twoPiOverN = FFTW_K2PI / (double) n;
for (i = 0; i < m; ++i)
for (j = 1; j < r; ++j) {
int k = i * (r - 1) + (j - 1);
c_re(W[k]) = cos(twoPiOverN * (double) i * (double) j);
c_im(W[k]) = -sin(twoPiOverN * (double) i * (double) j);
}
}
/*
* these routines implement a simple reference-count-based
* management of twiddle structures
*/
static fftw_twiddle *twlist = (fftw_twiddle *) 0;
int fftw_twiddle_size = 0; /* total allocated size, for debugging */
fftw_twiddle *fftw_create_twiddle(int n, int r, int m)
{
fftw_twiddle *tw;
FFTW_COMPLEX *W;
/* lookup for this n in the twiddle list */
for (tw = twlist; tw; tw = tw->next)
if (tw->n == n && tw->r == r && tw->m == m) {
++tw->refcnt;
return tw;
}
/* not found --- allocate a new struct twiddle */
tw = (fftw_twiddle *) fftw_malloc(sizeof(fftw_twiddle));
W = (FFTW_COMPLEX *) fftw_malloc(m * (r - 1) * sizeof(FFTW_COMPLEX));
fftw_twiddle_size += n;
tw->n = n;
tw->r = r;
tw->m = m;
tw->twarray = W;
tw->refcnt = 1;
fftw_compute_twiddle(n, r, m, W);
/* enqueue the new struct */
tw->next = twlist;
twlist = tw;
return tw;
}
void fftw_destroy_twiddle(fftw_twiddle * tw)
{
fftw_twiddle **p;
--tw->refcnt;
if (tw->refcnt == 0) {
/* remove from the list of known twiddle factors */
for (p = &twlist; p; p = &((*p)->next))
if (*p == tw) {
*p = tw->next;
fftw_twiddle_size -= tw->n;
fftw_free(tw->twarray);
fftw_free(tw);
return;
}
fftw_die("BUG in fftw_destroy_twiddle\n");
}
}
/*
* Copyright (c) 1997 Massachusetts Institute of Technology
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to use, copy, modify, and distribute the Software without
* restriction, provided the Software, including any modified copies made
* under this license, is not distributed for a fee, subject to
* the following conditions:
*
* The above copyright notice and this permission notice shall be
* included in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
* EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY BE LIABLE
* FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
* CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*
* Except as contained in this notice, the name of the Massachusetts
* Institute of Technology shall not be used in advertising or otherwise
* to promote the sale, use or other dealings in this Software without
* prior written authorization from the Massachusetts Institute of
* Technology.
*
*/
/*
* wisdom.c -- manage the wisdom
*/
#include "fftw.h"
#include
#include
#include
struct wisdom {
int n;
int flags;
fftw_direction dir;
enum fftw_node_type type; /* this is the wisdom */
int signature; /* this is the wisdom */
struct wisdom *next;
};
/* list of wisdom */
static struct wisdom *wisdom_list = (struct wisdom *) 0;
int fftw_wisdom_lookup(int n, int flags, fftw_direction dir,
enum fftw_node_type *type,
int *signature, int replacep)
{
struct wisdom *p;
if (!(flags & FFTW_USE_WISDOM))
return 0; /* simply ignore if wisdom is disabled */
flags |= FFTW_MEASURE; /* always use (only) wisdom from measurements */
for (p = wisdom_list; p; p = p->next) {
if (p->n == n && p->flags == flags && p->dir == dir) {
/* found wisdom */
if (replacep) {
/* replace old wisdom with new */
p->type = *type;
p->signature = *signature;
} else {
*type = p->type;
*signature = p->signature;
}
return 1;
}
}
return 0;
}
void fftw_wisdom_add(int n, int flags, fftw_direction dir,
enum fftw_node_type type,
int signature)
{
struct wisdom *p;
if (!(flags & FFTW_USE_WISDOM))
return; /* simply ignore if wisdom is disabled */
if (!(flags & FFTW_MEASURE))
return; /* only measurements produce wisdom */
if (fftw_wisdom_lookup(n, flags, dir, &type, &signature, 1))
return; /* wisdom overwrote old wisdom */
p = (struct wisdom *) fftw_malloc(sizeof(struct wisdom));
p->n = n;
p->flags = flags;
p->dir = dir;
p->type = type;
p->signature = signature;
/* remember this wisdom */
p->next = wisdom_list;
wisdom_list = p;
}
void fftw_forget_wisdom(void)
{
while (wisdom_list) {
struct wisdom *p;
p = wisdom_list;
wisdom_list = wisdom_list->next;
fftw_free(p);
}
}
/*
* user-visible routines, to convert wisdom into strings etc.
*/
#define WISDOM_FORMAT_VERSION "FFTW-1.2"
static void (*emit)(char c, void *data);
static void emit_string(char *s, void *data)
{
while (*s)
emit(*s++, data);
}
static void emit_int(int n, void *data)
{
char buf[128];
sprintf(buf, "%d", n);
emit_string(buf, data);
}
/* dump wisdom in lisp-like format */
void fftw_export_wisdom(void (*emitter)(char c, void *), void *data)
{
struct wisdom *p;
/* install the output handler */
emit = emitter;
emit('(',data);
emit_string(WISDOM_FORMAT_VERSION,data);
for (p = wisdom_list; p; p = p->next) {
emit(' ',data); /* separator to make the output nicer */
emit('(',data);
emit_int((int) p->n, data);
emit(' ',data);
emit_int((int) p->flags, data);
emit(' ',data);
emit_int((int) p->dir, data);
emit(' ',data);
emit_int((int) p->type, data);
emit(' ',data);
emit_int((int) p->signature, data);
emit(')',data);
}
emit(')',data);
}
/* input part */
static int next_char;
static int (*get_input)(void *data);
static fftw_status input_error;
static void read_char(void *data)
{
next_char = get_input(data);
if (next_char == 0 ||
next_char == EOF)
input_error = FFTW_FAILURE;
}
/* skip blanks, newlines, tabs, etc */
static void eat_blanks(void *data)
{
while (isspace(next_char))
read_char(data);
}
static int read_int(void *data)
{
int sign = 1;
int n = 0;
eat_blanks(data);
if (next_char == '-') {
sign = -1;
read_char(data);
eat_blanks(data);
}
if (!isdigit(next_char)) {
/* error, no digit */
input_error = FFTW_FAILURE;
return 0;
}
while (isdigit(next_char)) {
n = n * 10 + (next_char - '0');
read_char(data);
}
return sign * n;
}
#define EXPECT(c) \
{ \
eat_blanks(data); \
if (input_error == FFTW_FAILURE || \
next_char != c) \
return FFTW_FAILURE; \
read_char(data); \
}
#define EXPECT_INT(n) \
{ \
n = read_int(data); \
if (input_error == FFTW_FAILURE) \
return FFTW_FAILURE; \
}
#define EXPECT_STRING(s) \
{ \
char *s1 = s; \
while (*s1) { \
EXPECT(*s1); \
++s1; \
} \
}
fftw_status fftw_import_wisdom(int (*g)(void *), void *data)
{
int n;
int flags;
fftw_direction dir;
enum fftw_node_type type;
int signature;
get_input = g;
input_error = FFTW_SUCCESS;
read_char(data);
eat_blanks(data);
EXPECT('(');
eat_blanks(data);
EXPECT_STRING(WISDOM_FORMAT_VERSION);
eat_blanks(data);
while (next_char != ')') {
EXPECT('(');
EXPECT_INT(n);
EXPECT_INT(flags);
EXPECT_INT(dir);
EXPECT_INT(type);
EXPECT_INT(signature);
eat_blanks(data);
EXPECT(')');
/* the wisdom has been read properly. Add it */
fftw_wisdom_add(n, flags, dir, type, signature);
/* prepare for next morsel of wisdom */
eat_blanks(data);
}
return FFTW_SUCCESS;
}
espresso-5.1/clib/memstat.c 0000644 0001750 0001750 00000001520 12341373034 014027 0 ustar mba mba /*
Copyright (C) 2002 FPMD group
This file is distributed under the terms of the
GNU General Public License. See the file `License'
in the root directory of the present distribution,
or http://www.gnu.org/copyleft/gpl.txt .
*/
#include "c_defs.h"
/*
This function return the numer of kilobytes allocated
by the calling process.
Auhor: Carlo Cavazzoni.
*/
#if defined (__SVR4) && defined (__sun)
#define SUN_MALLINFO
#endif
#if defined(HAVE_MALLINFO) && !defined(__QK_USER__) && !defined(SUN__MALLINFO)
#include
void F77_FUNC(memstat,MEMSTAT)(int *kilobytes)
{
struct mallinfo info;
info = mallinfo();
#if defined(__AIX)
*kilobytes = (info.arena) / 1024 ;
#else
*kilobytes = (info.arena + info.hblkhd) / 1024 ;
#endif
#else
void F77_FUNC(memstat,MEMSTAT)(int *kilobytes)
{
*kilobytes = -1;
#endif
}
espresso-5.1/clib/Makefile 0000644 0001750 0001750 00000000575 12341373034 013662 0 ustar mba mba # Makefile for clib
include ../make.sys
OBJS = \
customize_signals.o \
stack.o \
c_mkdir.o \
copy.o \
cptimer.o \
eval_infix.o \
fft_stick.o \
indici.o \
md5.o \
md5_from_file.o \
memstat.o \
ptrace.o \
qsort.o
all : clib.a
clib.a : $(OBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
source :
co -l $(OBJS:.o=.c)
clean :
- rm -f clib.a *.o *.mod *.i core*
include make.depend
espresso-5.1/clib/copy.c 0000644 0001750 0001750 00000001211 12341373034 013324 0 ustar mba mba
#include
#include
int copy(const char* fn_in, const char* fn_out) {
FILE *fd1 = fopen(fn_in, "r");
if(!fd1) return -1; // cannot open input
FILE *fd2 = fopen(fn_out, "w");
if(!fd2) { // cannot open output
fclose(fd1);
return -2;
}
size_t l1;
unsigned char buffer[8192];
while((l1 = fread(buffer, 1, sizeof buffer, fd1)) > 0) {
size_t l2 = fwrite(buffer, 1, l1, fd2);
if(l2 == 0 || l2 < l1) {
fclose(fd1);
fclose(fd2);
if(l2==0) return -3; // output error
return -4; // disk full
}
}
fclose(fd1);
fclose(fd2);
return 0;
}
espresso-5.1/clib/make.depend 0000644 0001750 0001750 00000000554 12341373034 014315 0 ustar mba mba c_mkdir.o : ../include/c_defs.h
cptimer.o : ../include/c_defs.h
eval_infix.o : ../include/c_defs.h
fft_stick.o : ../include/c_defs.h
fft_stick.o : fftw.c
fftw.o :
fftw.o :
indici.o : ../include/c_defs.h
md5.o :
md5_from_file.o : ../include/c_defs.h
md5_from_file.o :
memstat.o : ../include/c_defs.h
ptrace.o : ../include/c_defs.h
stack.o : ../include/c_defs.h
espresso-5.1/upftools/ 0000755 0001750 0001750 00000000000 12341373041 013153 5 ustar mba mba espresso-5.1/upftools/read_upf_tofile.f90 0000644 0001750 0001750 00000005267 12341373034 016636 0 ustar mba mba !
! Copyright (C) 2006 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!---------------------------------------------------------------------
PROGRAM read_upf_tofile
!---------------------------------------------------------------------
!
! This small program reads the pseudopotential in the Unified
! Pseudopotential Format and writes three files
! in a format which can be plotted. The files are:
!
! filewfc with the pseudo-wavefunctions
! filebeta with the beta functions
! filepot with the local potential, the valence and core charge.
!
!
! PWSCF modules
!
!
USE constants, ONLY : fpi
USE pseudo_types, ONLY : pseudo_upf, nullify_pseudo_upf, &
deallocate_pseudo_upf
USE upf_module, ONLY : read_upf
USE radial_grids, ONLY : radial_grid_type, nullify_radial_grid
!
IMPLICIT NONE
!
INTEGER :: iunps, ierr
!
CHARACTER(30) :: file_pseudo
!
! Local variables
!
INTEGER :: ios, n, j
TYPE (pseudo_upf) :: upf
TYPE (radial_grid_type) :: grid
!
WRITE(6,'("Name of the upf file > ", $)')
READ(5,'(a)') file_pseudo
! nullify objects as soon as they are instantiated
CALL nullify_pseudo_upf( upf )
CALL nullify_radial_grid( grid )
iunps=2
OPEN(UNIT=iunps,FILE=file_pseudo,STATUS='old',FORM='formatted', &
ERR=100, IOSTAT=ios)
100 CALL errore('read_upf_tofile','open error on file '//file_pseudo,ios)
CALL read_upf(upf, grid, ierr, unit=iunps)
!
IF (ierr /= 0) &
CALL errore('read_upf_tofile','reading pseudo upf', abs(ierr))
!
CLOSE(iunps)
!
OPEN(UNIT=iunps,FILE='filewfc',STATUS='unknown',FORM='formatted', &
ERR=200, IOSTAT=ios)
200 CALL errore('read_upf_tofile','open error on file filewfc',abs(ios))
DO n=1,upf%mesh
WRITE(iunps,'(30f12.6)') upf%r(n), (upf%chi(n,j), j=1,upf%nwfc)
ENDDO
CLOSE(iunps)
OPEN(UNIT=iunps,FILE='filebeta',STATUS='unknown',FORM='formatted', &
ERR=300, IOSTAT=ios)
300 CALL errore('read_upf_tofile','open error on file filebeta',abs(ios))
DO n=1,upf%mesh
WRITE(iunps,'(30f12.6)') upf%r(n), (upf%beta(n,j), j=1,upf%nbeta)
ENDDO
CLOSE(iunps)
OPEN(UNIT=iunps,FILE='filepot',STATUS='unknown',FORM='formatted', &
ERR=400, IOSTAT=ios)
400 CALL errore('read_upf_tofile','open error on file filepot',abs(ios))
DO n=1,upf%mesh
WRITE(iunps,'(4f12.6)') upf%r(n), upf%vloc(n), &
upf%rho_at(n), upf%rho_atc(n)*fpi*upf%r(n)**2
ENDDO
CLOSE(iunps)
CALL deallocate_pseudo_upf( upf )
END PROGRAM read_upf_tofile
espresso-5.1/upftools/virtual.f90 0000644 0001750 0001750 00000055223 12341373034 015172 0 ustar mba mba !---------------------------------------------------------------------
!
! Copyright (C) 2001-2002 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Generate a pseudopotential in the Virtual Crystal Approximation:
!
! V^{(vca)} = V_{loc)^{(vca)} + V_{nl}^{(vca)}
! where
! V_{loc)^{(vca)} = x V_{loc}^{(1)} + (1-x) V_{loc}^{(2)}
! and
! V_{nl)^{(vca)} = \sum_{ij} |\beta^{(1)}_i> x D^{(1)}_{ij} <\beta^{(1)}_j|
! + \sum_{ij} |\beta^{(2)}_i>(1-x)D^{(2)}_{ij} <\beta^{{2)}_j|
! where
! V_{loc}^{(n)}(r) is the local part of pseudopot n
! \beta^{{n)}_i(r) are the projectors for pseudopot n
! D^{(n))_{ij} are the (bare) components of matrix D for pseudopot n
!
MODULE pseudo
!
! All variables to be read from the UPF file
! (UPF = unified pseudopotential format)
!
INTEGER ,PARAMETER :: npsx = 2
! npsx : maximum number of different pseudopotentials
INTEGER, PARAMETER :: lmaxx = 3, nchix = 6, ndm = 2000
! lmaxx : maximum non local angular momentum in PP
! nchix : maximum number of atomic wavefunctions per PP
! ndm : maximum number of points in the radial mesh
INTEGER, PARAMETER :: nbrx = 8, lqmax = 5, nqfx = 8
! nbrx : maximum number of beta functions
! lqmax : maximum number of angular momentum of Q
! nqfx : maximum number of coefficients in Q smoothing
!
! pp_header
CHARACTER (len=80):: generated, date_author, comment
CHARACTER (len=2) :: psd(npsx), pseudotype
CHARACTER (len=20):: dft(npsx)
INTEGER :: lmax(npsx), mesh(npsx), nbeta(npsx), ntwfc(npsx)
LOGICAL :: nlcc(npsx), isus(npsx)
real(8) :: zp(npsx), ecutrho, ecutwfc, etotps
real(8) :: oc(nchix,npsx)
CHARACTER(len=2) :: els(nchix,npsx)
INTEGER :: lchi(nchix,npsx)
!
! pp_mesh
real(8) :: r(ndm,npsx), rab(ndm,npsx)
! pp_nlcc
real(8) :: rho_atc(ndm,npsx)
!
! pp_local
real(8) :: vloc0(ndm,npsx)
!
! pp_nonlocal
! pp_beta
real(8) :: betar(ndm, nbrx, npsx)
INTEGER :: lll(nbrx,npsx), ikk2(nbrx,npsx)
! pp_dij
real(8) :: dion(nbrx,nbrx,npsx)
! pp_qij
INTEGER :: nqf(npsx), nqlc(npsx)
real(8) :: rinner(lqmax,npsx), qqq(nbrx,nbrx,npsx), &
qfunc(ndm,nbrx,nbrx,npsx)
! pp_qfcoef
real(8) :: qfcoef(nqfx,lqmax,nbrx,nbrx,npsx)
!
! pp_pswfc
real(8) :: chi(ndm,nchix,npsx)
!
! pp_rhoatom
real(8) :: rho_at(ndm,npsx)
END MODULE pseudo
!
PROGRAM virtual
!---------------------------------------------------------------------
!
! Read pseudopotentials in the Unified Pseudopotential Format (UPF)
!
IMPLICIT NONE
INTEGER :: is, ios, iunps = 4
real (8) :: x
CHARACTER (len=256) :: filein(2), fileout
PRINT '('' '')'
PRINT '('' Generate the UPF pseudopotential for a virtual atom '')'
PRINT '('' combining two pseudopootentials in UPF format '')'
PRINT '('' '')'
!
DO is=1,2
PRINT '('' Input PP file # '',i2,'' in UPF format > '',$)', is
READ (5, '(a)', end = 20, err = 20) filein(is)
OPEN(unit=iunps,file=filein(is),status='old',form='formatted',iostat=ios)
IF (ios/=0) STOP
WRITE (*,*) " IOS= ", ios, is, iunps
CALL read_pseudo(is, iunps)
CLOSE (unit=iunps)
PRINT '('' '')'
ENDDO
PRINT '('' New Pseudo = x '',a,'' + (1-x) '',a)', (trim(filein(is)), is=1,2)
10 CONTINUE
PRINT '('' mixing parameter x [01) GOTO 10
CALL compute_virtual(x,filein)
fileout='NewPseudo.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
20 STOP
END PROGRAM virtual
!
!---------------------------------------------------------------------
SUBROUTINE compute_virtual(x,filein)
USE pseudo
USE upf, ONLY : &
upf_rel => rel, upf_rcloc => rcloc, upf_nwfs => nwfs, &
upf_oc => oc, upf_rcut => rcut, upf_rcutus => rcutus, &
upf_epseu => epseu, upf_els => els, &
upf_lchi => lchi, upf_nns => nns, &
upf_generated => generated, upf_date_author => date_author, &
upf_comment => comment, &
upf_psd => psd, upf_pseudotype => pseudotype, &
upf_iexch => iexch, &
upf_icorr => icorr, &
upf_igcx => igcx, &
upf_igcc => igcc, &
upf_lmax => lmax, upf_mesh => mesh, &
upf_nbeta => nbeta, upf_ntwfc => ntwfc, upf_nlcc => nlcc, &
upf_zp => zp, upf_ecutrho => ecutrho, upf_ecutwfc => ecutwfc, &
upf_etotps => etotps, upf_ocw => ocw, &
upf_elsw => elsw, upf_lchiw =>lchiw, &
upf_r => r, upf_rab => rab, &
upf_rho_atc => rho_atc, &
upf_vloc0 => vloc0, &
upf_betar => betar, upf_lll => lll, upf_ikk2 => ikk2, &
upf_dion => dion, &
upf_nqf => nqf, upf_nqlc => nqlc, &
upf_rinner => rinner, upf_qqq => qqq, upf_qfunc => qfunc, &
upf_qfcoef => qfcoef, &
upf_chi => chi, &
upf_rho_at => rho_at
USE splinelib
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
IMPLICIT NONE
INTEGER :: i, j, ib
CHARACTER (len=256) :: filein(2)
CHARACTER (len=5) :: xlabel
real (8) :: x, capel
real (8), ALLOCATABLE :: aux1(:,:), aux2(:,:)
LOGICAL :: interpolate
interpolate = .false.
!
!pp_info
upf_rel = -1
upf_rcloc = 0.d0
!
!pp_header
upf_generated = 'Generated using virtual.x code '
upf_date_author= 'Author and generation date: unknown. '//&
'Refer to original pseudopotential files'
WRITE( xlabel, '(f5.3)' ) x
upf_comment = 'Pseudo = x '//trim(filein(1))//&
' + (1-x) '//trim(filein(2))//', with x='//xlabel
upf_psd = "Xx"
upf_pseudotype = "NC"
IF (isus(1) .or. isus(2)) upf_pseudotype = "US"
CALL set_dft_from_name(dft(1))
upf_iexch = get_iexch()
upf_icorr = get_icorr()
upf_igcx = get_igcx()
upf_igcc = get_igcc()
CALL set_dft_from_name(dft(2))
IF (get_iexch()/=upf_iexch .or. get_icorr()/=upf_icorr .or. &
get_igcx()/=upf_igcx .or. get_igcc()/=upf_igcc) &
CALL errore ('virtual','conflicting DFT functionals',1)
upf_lmax = max(lmax(1), lmax(2))
IF (mesh(1)/=mesh(2) ) THEN
WRITE (*,*) " pseudopotentials have different mesh "
WRITE (*,*) mesh(1),mesh(2)
WRITE (*,*) r(1,1), r(1,2)
WRITE (*,*) r(mesh(1),1),r(mesh(2),2)
interpolate = .true.
ENDIF
upf_mesh = mesh(1)
upf_nbeta = nbeta(1)+nbeta(2)
upf_ntwfc = ntwfc(1)
upf_nlcc = nlcc(1).or.nlcc(2)
upf_ecutrho = ecutrho
upf_ecutwfc = ecutwfc
upf_etotps = etotps
ALLOCATE( upf_ocw(upf_ntwfc), upf_elsw(upf_ntwfc), upf_lchiw(upf_ntwfc) )
upf_ocw(1:upf_ntwfc) = oc(1:upf_ntwfc,1)
upf_elsw(1:upf_ntwfc) = els(1:upf_ntwfc,1)
upf_lchiw(1:upf_ntwfc) = lchi(1:upf_ntwfc,1)
upf_zp = x * zp(1) + (1.d0-x) * zp(2)
!
!pp_mesh
capel = 0.d0
DO i=1,upf_mesh
capel = capel + abs(r(i,1)-r(i,2)) + abs(rab(i,1)-rab(i,2))
ENDDO
IF (capel>1.d-6) THEN
WRITE (*,*) " pseudopotentials have different mesh "
interpolate = .true.
ENDIF
WRITE (*,*) "INTERPOLATE =", interpolate
!if (interpolate) call errore ("virtual", &
! "grid interpolation is not working yet",1)
IF (interpolate) ALLOCATE ( aux1(1,mesh(1)), aux2(1,mesh(2)) )
ALLOCATE( upf_r(upf_mesh), upf_rab(upf_mesh) )
upf_r(1:upf_mesh) = r(1:upf_mesh,1)
upf_rab(1:upf_mesh) = rab(1:upf_mesh,1)
!
!pp_nlcc
ALLOCATE( upf_rho_atc(upf_mesh) )
IF (interpolate) THEN
WRITE (*,*) "interpolate rho_atc"
aux2(1,1:mesh(2)) = rho_atc(1:mesh(2),2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
rho_atc(1:upf_mesh,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_rho_atc(1:upf_mesh) = x * rho_atc(1:upf_mesh,1) + &
(1.d0-x) * rho_atc(1:upf_mesh,2)
!
!pp_local
ALLOCATE( upf_vloc0(upf_mesh) )
IF (interpolate) THEN
WRITE (*,*) " interpolate vloc0"
aux2(1,1:mesh(2)) = vloc0(1:mesh(2),2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
vloc0(1:upf_mesh,2) = aux1(1,1:upf_mesh)
! Jivtesh - if the mesh of the first atom extends to a larger radius
! than the mesh of the second atom, then, for those radii that are
! greater than the maximum radius of the second atom, the local potential
! of the second atom is calculated using the expression
! v_local = (-2)*Z/r instead of using the extrapolated value.
! This is because, typically extrapolation leads to positive potentials.
! This is implemented in lines 240-242
DO i=1,mesh(1)
IF(r(i,1)>r(mesh(2),2)) vloc0(i,2) = -(2.0*zp(2))/r(i,1)
ENDDO
ENDIF
upf_vloc0(1:upf_mesh) = x * vloc0(1:upf_mesh,1) + &
(1.d0-x) * vloc0(1:upf_mesh,2)
!
!pp_nonlocal
!pp_beta
ALLOCATE( upf_betar(upf_mesh,upf_nbeta), &
upf_lll(upf_nbeta), upf_ikk2(upf_nbeta) )
ib = 0
DO i=1,nbeta(1)
ib = ib + 1
upf_betar(1:upf_mesh,ib) = betar(1:upf_mesh,i,1)
upf_lll(ib) = lll(i,1)
upf_ikk2(ib) = ikk2(i,1)
ENDDO
DO i=1,nbeta(2)
ib = ib + 1
IF (interpolate) THEN
WRITE (*,*) " interpolate betar"
aux2(1,1:mesh(2)) = betar(1:mesh(2),i,2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
betar(1:upf_mesh,i,2) = aux1(1,1:upf_mesh)
ENDIF
upf_betar(1:upf_mesh,ib) = betar(1:upf_mesh,i,2)
upf_lll(ib) = lll(i,2)
! SdG - when the meshes of the two pseudo are different the ikk2 limits
! for the beta functions of the second one must be set properly
! This is done in lines 273-277
IF (interpolate) THEN
j = 1
DO WHILE ( upf_r(j) < r( ikk2(i,2), 2) )
j = j + 1
ENDDO
upf_ikk2(ib) = j
ELSE
upf_ikk2(ib) = ikk2(i,2)
ENDIF
ENDDO
!
!pp_dij
ALLOCATE( upf_dion(upf_nbeta, upf_nbeta) )
upf_dion(:,:) = 0.d0
DO i=1,nbeta(1)
DO j=1,nbeta(1)
upf_dion(i,j) = x * dion(i,j,1)
ENDDO
ENDDO
DO i=1,nbeta(2)
DO j=1,nbeta(2)
upf_dion(nbeta(1)+i,nbeta(1)+j) = (1.d0-x) * dion(i,j,2)
ENDDO
ENDDO
!
!pp_qij
IF (nqf(1)/=nqf(2)) &
CALL errore ("Virtual","different nqf are not implemented (yet)", 1)
IF (nqlc(1)/=nqlc(2)) &
CALL errore ("Virtual","different nqlc are not implemented (yet)", 1)
upf_nqf = nqf(1)
upf_nqlc = nqlc(1)
ALLOCATE( upf_rinner(upf_nqlc), upf_qqq(upf_nbeta,upf_nbeta), &
upf_qfunc(upf_mesh,upf_nbeta,upf_nbeta) )
DO i=1,upf_nqlc
IF(rinner(i,1)/=rinner(i,2)) &
CALL errore("Virtual","different rinner are not implemented (yet)",i)
ENDDO
upf_rinner(1:upf_nqlc) = rinner(1:upf_nqlc,1)
upf_qqq(:,:) = 0.d0
upf_qfunc(:,:,:) = 0.d0
DO i=1,nbeta(1)
DO j=1,nbeta(1)
upf_qqq(i,j) = x * qqq(i, j,1)
upf_qfunc(1:upf_mesh,i,j) = x * qfunc(1:upf_mesh,i,j,1)
ENDDO
ENDDO
DO i=1,nbeta(2)
DO j=1,nbeta(2)
upf_qqq(nbeta(1)+i,nbeta(1)+j) = (1.d0-x) * qqq(i, j, 2)
IF (interpolate) THEN
WRITE (*,*) " interpolate qfunc"
aux2(1,1:mesh(2) ) = qfunc(1:mesh(2),i,j,2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
qfunc(1:upf_mesh,i,j,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_qfunc(1:upf_mesh,nbeta(1)+i,nbeta(1)+j) = (1.d0-x) * qfunc(1:upf_mesh,i,j,2)
ENDDO
ENDDO
!
!pp_qfcoef
ALLOCATE( upf_qfcoef(upf_nqf,upf_nqlc,upf_nbeta,upf_nbeta) )
upf_qfcoef(:,:,:,:) = 0.d0
DO i=1,nbeta(1)
DO j=1,nbeta(1)
upf_qfcoef(1:upf_nqf,1:upf_nqlc,i,j) = &
x * qfcoef(1:upf_nqf,1:upf_nqlc,i,j, 1)
ENDDO
ENDDO
DO i=1,nbeta(2)
DO j=1,nbeta(2)
upf_qfcoef(1:upf_nqf,1:upf_nqlc,nbeta(1)+i,nbeta(1)+j) = &
(1.d0-x) * qfcoef(1:upf_nqf,1:upf_nqlc,i,j, 2)
ENDDO
ENDDO
!
!pp_pswfc
ALLOCATE (upf_chi(upf_mesh,upf_ntwfc) )
IF (ntwfc(1)==ntwfc(2)) THEN
DO i=1,ntwfc(2)
IF (interpolate) THEN
WRITE (*,*) " interpolate chi"
aux2(1,1:mesh(2)) = chi(1:mesh(2),i,2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
chi(1:upf_mesh,i,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
! Jivtesh - The wavefunctions are calcuated to be the average of the
! wavefunctions of the two atoms - lines 365-366
upf_chi(1:upf_mesh,i) = x * chi(1:upf_mesh,i,1) + &
(1.d0-x) * chi(1:upf_mesh,i,2)
ENDDO
ELSE
WRITE (*,*) "Number of wavefunctions not the same for the two pseudopotentials"
ENDIF
!upf_chi(1:upf_mesh,1:upf_ntwfc) = chi(1:upf_mesh,1:upf_ntwfc,1)
!
!pp_rhoatm
ALLOCATE (upf_rho_at(upf_mesh) )
IF (interpolate) THEN
WRITE (*,*) " interpolate rho_at"
aux2(1,1:mesh(2)) = rho_at(1:mesh(2),2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
rho_at(1:upf_mesh,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_rho_at(1:upf_mesh) = x * rho_at(1:upf_mesh,1) + &
(1.d0-x) * rho_at(1:upf_mesh,2)
END SUBROUTINE compute_virtual
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo (is, iunps)
!---------------------------------------------------------------------
!
! Read pseudopotential in the Unified Pseudopotential Format (UPF)
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
! is : index of this pseudopotential
! iunps: unit connected with pseudopotential file
!
IF (is < 0 .or. is > npsx ) CALL errore ('read_pseudo', 'Wrong is number', 1)
WRITE ( *, * ) " Reading pseudopotential file in UPF format..."
!------->Search for Header
CALL scan_begin (iunps, "HEADER", .true.)
CALL read_pseudo_header (is, iunps)
CALL scan_end (iunps, "HEADER")
!-------->Search for mesh information
CALL scan_begin (iunps, "MESH", .true.)
CALL read_pseudo_mesh (is, iunps)
CALL scan_end (iunps, "MESH")
!-------->If present, search for nlcc
IF (nlcc (is) ) THEN
CALL scan_begin (iunps, "NLCC", .true.)
CALL read_pseudo_nlcc (is, iunps)
CALL scan_end (iunps, "NLCC")
ENDIF
!-------->Search for Local potential
CALL scan_begin (iunps, "LOCAL", .true.)
CALL read_pseudo_local (is, iunps)
CALL scan_end (iunps, "LOCAL")
!-------->Search for Nonlocal potential
CALL scan_begin (iunps, "NONLOCAL", .true.)
CALL read_pseudo_nl (is, iunps)
CALL scan_end (iunps, "NONLOCAL")
!-------->Search for atomic wavefunctions
CALL scan_begin (iunps, "PSWFC", .true.)
CALL read_pseudo_pswfc (is, iunps)
CALL scan_end (iunps, "PSWFC")
!-------->Search for atomic charge
CALL scan_begin (iunps, "RHOATOM", .true.)
CALL read_pseudo_rhoatom (is, iunps)
CALL scan_end (iunps, "RHOATOM")
!
WRITE ( *, * ) " ...done"
RETURN
END SUBROUTINE read_pseudo
!---------------------------------------------------------------------
SUBROUTINE scan_begin (iunps, string, rew)
!---------------------------------------------------------------------
!
IMPLICIT NONE
! Unit of the input file
INTEGER :: iunps
! Label to be matched
CHARACTER (len=*) :: string
LOGICAL :: rew
! Flag: if .true. rewind the file
CHARACTER (len=80) :: rstring
! String read from file
INTEGER :: ios
LOGICAL, EXTERNAL :: matches
ios = 0
IF (rew) REWIND (iunps)
DO WHILE (ios==0)
READ (iunps, *, iostat = ios, err = 300) rstring
IF (matches ("", rstring) ) RETURN
ENDDO
300 CALL errore ('scan_begin', 'No '//string//' block', abs (ios) )
END SUBROUTINE scan_begin
!---------------------------------------------------------------------
SUBROUTINE scan_end (iunps, string)
!---------------------------------------------------------------------
IMPLICIT NONE
! Unit of the input file
INTEGER :: iunps
! Label to be matched
CHARACTER (len=*) :: string
! String read from file
CHARACTER (len=80) :: rstring
INTEGER :: ios
LOGICAL, EXTERNAL :: matches
READ (iunps, '(a)', iostat = ios, err = 300) rstring
IF (matches ("", rstring) ) RETURN
300 CALL errore ('scan_end', &
'No '//string//' block end statement, possibly corrupted file', - 1)
END SUBROUTINE scan_end
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_header (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: nv, ios, nw
CHARACTER (len=75) :: dummy
LOGICAL, EXTERNAL :: matches
READ (iunps, *, err = 100, iostat = ios) nv, dummy
READ (iunps, *, err = 100, iostat = ios) psd (is), dummy
READ (iunps, *, err = 100, iostat = ios) pseudotype
IF (matches (pseudotype, "US") ) isus (is) = .true.
READ (iunps, *, err = 100, iostat = ios) nlcc (is), dummy
READ (iunps, '(a20,t24,a)', err = 100, iostat = ios) dft(is), dummy
READ (iunps, * ) zp (is), dummy
READ (iunps, * ) etotps, dummy
READ (iunps, * ) ecutwfc, ecutrho
READ (iunps, * ) lmax (is), dummy
READ (iunps, *, err = 100, iostat = ios) mesh (is), dummy
READ (iunps, *, err = 100, iostat = ios) ntwfc(is), nbeta (is), dummy
READ (iunps, '(a)', err = 100, iostat = ios) dummy
DO nw = 1, ntwfc(is)
READ (iunps, * ) els (nw,is), lchi (nw, is), oc (nw, is)
ENDDO
RETURN
100 CALL errore ('read_pseudo_header', 'Reading pseudo file', abs (ios))
END SUBROUTINE read_pseudo_header
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_local (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
!
READ (iunps, *, err=100, iostat=ios) (vloc0(ir,is) , ir=1,mesh(is))
100 CALL errore ('read_pseudo_local','Reading pseudo file', abs(ios) )
RETURN
END SUBROUTINE read_pseudo_local
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_mesh (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
!
CALL scan_begin (iunps, "R", .false.)
READ (iunps, *, err = 100, iostat = ios) (r(ir,is), ir=1,mesh(is) )
CALL scan_end (iunps, "R")
CALL scan_begin (iunps, "RAB", .false.)
READ (iunps, *, err = 100, iostat = ios) (rab(ir,is), ir=1,mesh(is) )
CALL scan_end (iunps, "RAB")
RETURN
100 CALL errore ('read_pseudo_mesh', 'Reading pseudo file', abs (ios) )
END SUBROUTINE read_pseudo_mesh
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_nl (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: nb, mb, n, ir, nd, ios, idum, ldum, icon, lp, i
! counters
CHARACTER (len=75) :: dummy
!
DO nb = 1, nbeta (is)
CALL scan_begin (iunps, "BETA", .false.)
READ (iunps, *, err = 100, iostat = ios) idum, lll(nb,is), dummy
READ (iunps, '(i6)', err = 100, iostat = ios) ikk2(nb,is)
READ (iunps, *, err = 100, iostat = ios) &
(betar(ir,nb,is), ir=1,ikk2(nb,is))
DO ir = ikk2(nb,is) + 1, mesh (is)
betar (ir, nb, is) = 0.d0
ENDDO
CALL scan_end (iunps, "BETA")
ENDDO
WRITE(*,*)'ikk2',ikk2
CALL scan_begin (iunps, "DIJ", .false.)
READ (iunps, *, err = 100, iostat = ios) nd, dummy
dion (:,:,is) = 0.d0
DO icon = 1, nd
READ (iunps, *, err = 100, iostat = ios) nb, mb, dion(nb,mb,is)
dion (mb,nb,is) = dion (nb,mb,is)
ENDDO
CALL scan_end (iunps, "DIJ")
IF (isus (is) ) THEN
CALL scan_begin (iunps, "QIJ", .false.)
READ (iunps, *, err = 100, iostat = ios) nqf(is)
nqlc (is)= 2 * lmax (is) + 1
IF (nqlc(is)>lqmax .or. nqlc(is)<0) &
CALL errore (' read_pseudo_nl', 'Wrong nqlc', nqlc (is) )
IF (nqf(is)/=0) THEN
CALL scan_begin (iunps, "RINNER", .false.)
READ (iunps,*,err=100,iostat=ios) &
(idum,rinner(i,is),i=1,nqlc(is))
CALL scan_end (iunps, "RINNER")
ENDIF
DO nb = 1, nbeta(is)
DO mb = nb, nbeta(is)
READ (iunps,*,err=100,iostat=ios) idum, idum, ldum, dummy
!" i j (l)"
IF (ldum/=lll(mb,is) ) CALL errore ('read_pseudo_nl', &
'inconsistent angular momentum for Q_ij', 1)
READ (iunps,*,err=100,iostat=ios) qqq(nb,mb,is), dummy
! "Q_int"
qqq(mb,nb,is) = qqq(nb,mb,is)
READ (iunps,*,err=100,iostat=ios) &
(qfunc(n,nb,mb,is), n=1,mesh(is))
DO n = 0, mesh (is)
qfunc(n,mb,nb,is) = qfunc(n,nb,mb,is)
ENDDO
IF (nqf(is)>0) THEN
CALL scan_begin (iunps, "QFCOEF", .false.)
READ (iunps,*,err=100,iostat=ios) &
((qfcoef(i,lp,nb,mb,is),i=1,nqf(is)),lp=1,nqlc(is))
CALL scan_end (iunps, "QFCOEF")
ENDIF
ENDDO
ENDDO
CALL scan_end (iunps, "QIJ")
ELSE
qqq (:,:,is) = 0.d0
qfunc(:,:,:,is) =0.d0
ENDIF
100 CALL errore ('read_pseudo_nl', 'Reading pseudo file', abs (ios) )
RETURN
END SUBROUTINE read_pseudo_nl
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_nlcc (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
READ (iunps, *, err = 100, iostat = ios) (rho_atc(ir,is), ir=1,mesh(is) )
!
100 CALL errore ('read_pseudo_nlcc', 'Reading pseudo file', abs (ios) )
RETURN
END SUBROUTINE read_pseudo_nlcc
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_pswfc (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
CHARACTER (len=75) :: dummy
INTEGER :: nb, ir, ios
!
DO nb = 1, ntwfc(is)
READ (iunps,*,err=100,iostat=ios) dummy !Wavefunction labels
READ (iunps,*,err=100,iostat=ios) (chi(ir,nb,is), ir=1,mesh(is))
ENDDO
100 CALL errore ('read_pseudo_pswfc', 'Reading pseudo file', abs(ios))
RETURN
END SUBROUTINE read_pseudo_pswfc
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_rhoatom (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
READ (iunps,*,err=100,iostat=ios) (rho_at(ir,is), ir=1,mesh(is))
RETURN
100 CALL errore ('read_pseudo_rhoatom','Reading pseudo file',abs(ios))
END SUBROUTINE read_pseudo_rhoatom
espresso-5.1/upftools/upf2upf2.f90 0000644 0001750 0001750 00000005446 12341373034 015157 0 ustar mba mba !
! Copyright (C) 2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM upf2upf2
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in UPF v.1 format to UPF v.2 format
!
USE pseudo_types, ONLY : pseudo_upf, nullify_pseudo_upf, &
deallocate_pseudo_upf
USE radial_grids, ONLY: radial_grid_type, nullify_radial_grid
USE read_upf_v1_module, ONLY : read_upf_v1
USE write_upf_v2_module, ONLY: write_upf_v2
!
IMPLICIT NONE
TYPE(pseudo_upf) :: upf
TYPE (radial_grid_type), TARGET :: grid
CHARACTER(len=256) filein, fileout
INTEGER :: ios
INTEGER, EXTERNAL :: atomic_number
!
CALL get_file ( filein )
IF ( trim(filein) == ' ') &
CALL errore ('upf2upf2', 'usage: upf2upf2 "file-to-be-converted"', 1)
OPEN ( unit=1, file=filein, status = 'old', form='formatted', iostat=ios )
IF ( ios /= 0) &
CALL errore ('upf2upf2', 'file: '//trim(filein)//' not found', 2)
!
CALL nullify_pseudo_upf ( upf )
CALL nullify_radial_grid ( grid )
upf%grid => grid
CALL read_upf_v1 (1, upf, grid, ios)
IF ( ios /= 0) &
CALL errore ('upf2upf2', 'file '//trim(filein)//' not UPF v.1', 3)
!
CLOSE (unit=1)
!
! convert a few variables
!
upf%nv = "2.0.1"
IF ( .not. associated (upf%epseu) ) THEN
ALLOCATE ( upf%epseu( upf%nwfc) )
upf%epseu=0
ENDIF
ALLOCATE ( upf%nchi( upf%nwfc) )
IF ( .not. associated(upf%nn) ) THEN
upf%nchi=0
ELSE
upf%nchi=upf%nn(1:upf%nwfc)
ENDIF
ALLOCATE ( upf%rcut_chi( upf%nwfc ) )
ALLOCATE ( upf%rcutus_chi( upf%nwfc ) )
upf%rcut_chi=upf%rcut(1:upf%nwfc)
upf%rcutus_chi=upf%rcutus(1:upf%nwfc)
!
upf%rmax = upf%r(upf%mesh)
upf%dx = log(upf%rmax/upf%r(1))/(upf%mesh-1)
upf%zmesh = atomic_number( upf%psd )
upf%xmin = log(upf%r(1)*upf%zmesh )
IF ( upf%has_so) THEN
upf%rel="full"
ELSEIF ( upf%zmesh > 18 ) THEN
upf%rel="scalar"
ELSE
upf%rel="no"
ENDIF
!
! write to file
!
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
!
CALL write_upf_v2 (2, upf )
!
CLOSE (unit=2)
CALL deallocate_pseudo_upf ( upf )
! ----------------------------------------------------------
WRITE (6,"('Pseudopotential successfully written')")
WRITE (6,"('Please review the content of the PP_INFO fields')")
WRITE (6,"('*** Please TEST BEFORE USING !!! ***')")
! ----------------------------------------------------------
!
STOP
END PROGRAM upf2upf2
espresso-5.1/upftools/rrkj2upf.f90 0000644 0001750 0001750 00000016463 12341373034 015254 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM rrkj2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in "rrkj3" format
! (Rabe-Rappe-Kaxiras-Joannopoulos with 3 Bessel functions)
! to unified pseudopotential format
!
IMPLICIT NONE
CHARACTER(len=256) filein, fileout
!
!
IF ( trim(filein) == ' ') &
CALL errore ('rrkj2upf', 'usage: rrkj2upf "file-to-be-converted"', 1)
CALL get_file ( filein )
OPEN (unit = 1, file = filein, status = 'old', form = 'formatted')
CALL read_rrkj(1)
CLOSE (1)
! convert variables read from rrkj3 format into those needed
! by the upf format - add missing quantities
CALL convert_rrkj
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
STOP
20 WRITE (6,'("rrkj2upf: error reading pseudopotential file name")')
STOP
END PROGRAM rrkj2upf
MODULE rrkj3
!
! All variables read from RRKJ3 file format
!
! trailing underscore means that a variable with the same name
! is used in module 'upf' containing variables to be written
!
CHARACTER(len=75):: titleps
CHARACTER (len=2), ALLOCATABLE :: els_(:)
INTEGER :: pseudotype_, iexch_, icorr_, igcx_, igcc_, mesh_, &
nwfs_, nbeta_, lmax_
LOGICAL :: rel_, nlcc_
real (8) :: zp_, etotps_, xmin, rmax, zmesh, dx, rcloc_
INTEGER, ALLOCATABLE:: lchi_(:), nns_(:), ikk2_(:)
real (8), ALLOCATABLE :: rcut_(:), rcutus_(:), oc_(:), &
beta(:,:), dion_(:,:), qqq_(:,:), ddd(:,:), qfunc_(:,:,:), &
rho_atc_(:), rho_at_(:), chi_(:,:), vloc_(:)
END MODULE rrkj3
!
! ----------------------------------------------------------
SUBROUTINE read_rrkj(iunps)
! ----------------------------------------------------------
!
USE rrkj3
IMPLICIT NONE
INTEGER :: iunps
INTEGER :: nb, mb, n, ir, ios
!--- > Start the header reading
READ (iunps, '(a75)', err = 100) titleps
READ (iunps, *, err = 100) pseudotype_
READ (iunps, *, err = 100) rel_, nlcc_
READ (iunps, *, err=100) iexch_, icorr_, igcx_, igcc_
READ (iunps, '(2e17.11,i5)') zp_, etotps_, lmax_
READ (iunps, '(4e17.11,i5)', err=100) xmin, rmax, zmesh, dx, mesh_
READ (iunps, *, err=100) nwfs_, nbeta_
ALLOCATE(rcut_(nwfs_), rcutus_(nwfs_))
READ (iunps, *, err=100) (rcut_(nb), nb=1,nwfs_)
READ (iunps, *, err=100) (rcutus_(nb), nb=1,nwfs_)
ALLOCATE(els_(nwfs_), nns_(nwfs_), lchi_(nwfs_), oc_(nwfs_))
DO nb = 1, nwfs_
READ (iunps, '(a2,2i3,f6.2)', err = 100) els_(nb), &
nns_(nb), lchi_(nb) , oc_(nb)
ENDDO
ALLOCATE(ikk2_(nbeta_))
ALLOCATE(beta( mesh_,nbeta_))
ALLOCATE(dion_(nbeta_,nbeta_))
ALLOCATE(ddd (nbeta_,nbeta_))
ALLOCATE(qqq_(nbeta_,nbeta_))
ALLOCATE(qfunc_(mesh_,nbeta_,nbeta_))
DO nb = 1, nbeta_
READ (iunps, *, err = 100) ikk2_(nb)
READ (iunps, *, err = 100) (beta (ir, nb) , ir = 1,ikk2_(nb) )
DO ir = ikk2_(nb) + 1, mesh_
beta (ir, nb) = 0.d0
ENDDO
DO mb = 1, nb
READ (iunps, *, err = 100) dion_(nb, mb)
dion_(mb, nb) = dion_(nb, mb)
IF (pseudotype_==3) THEN
READ (iunps, *, err = 100) qqq_(nb, mb)
qqq_(mb, nb) = qqq_(nb, mb)
READ (iunps, *, err = 100) (qfunc_(n,nb, mb), n = 1, mesh_)
DO n = 1, mesh_
qfunc_(n, mb, nb) = qfunc_(n, nb, mb)
ENDDO
ELSE
qqq_(nb, mb) = 0.d0
qqq_(mb, nb) = 0.d0
DO n = 1, mesh_
qfunc_(n, nb, mb) = 0.d0
qfunc_(n, mb, nb) = 0.d0
ENDDO
ENDIF
ENDDO
ENDDO
!
! read the local potential
!
ALLOCATE(vloc_(mesh_))
READ (iunps, *, err = 100) rcloc_, (vloc_(ir ) , ir = 1, mesh_ )
!
! read the atomic charge
!
ALLOCATE(rho_at_(mesh_))
READ (iunps, *, err=100) (rho_at_(ir), ir=1,mesh_)
!
! if present read the core charge
!
ALLOCATE(rho_atc_(mesh_))
IF (nlcc_) THEN
READ (iunps, *, err=100) (rho_atc_(ir), ir=1, mesh_)
ENDIF
!
! read the pseudo wavefunctions of the atom
!
ALLOCATE(chi_(mesh_,nwfs_))
READ (iunps, *, err=100) ( (chi_(ir,nb), ir = 1,mesh_) , nb = 1, nwfs_)
!
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully read'
! ----------------------------------------------------------
!
RETURN
100 WRITE (6,'("read_rrkj: error reading pseudopotential file")')
STOP
END SUBROUTINE read_rrkj
SUBROUTINE convert_rrkj
! ----------------------------------------------------------
!
USE rrkj3
USE upf
USE constants, ONLY : fpi
IMPLICIT NONE
INTEGER i, n
real(8) :: x
WRITE(generated, '("Generated using Andrea Dal Corso code (rrkj3)")')
WRITE(date_author,'("Author: Andrea Dal Corso Generation date: unknown")')
comment = 'Info:'//titleps
IF (rel_) THEN
rel = 1
ELSE
rel = 0
ENDIF
rcloc = rcloc_
nwfs = nwfs_
ALLOCATE( els(nwfs), oc(nwfs), epseu(nwfs))
ALLOCATE(lchi(nwfs), nns(nwfs) )
ALLOCATE(rcut (nwfs), rcutus (nwfs))
DO i=1, nwfs
nns (i) = nns_(i)
lchi(i) = lchi_(i)
rcut(i) = rcut_(i)
rcutus(i)= rcutus_(i)
oc (i) = oc_(i)
els(i) = els_(i)
epseu(i) = 0.0d0
ENDDO
DEALLOCATE (els_, oc_, rcutus_, rcut_, nns_)
psd = titleps (7:8)
IF (pseudotype_==3) THEN
pseudotype = 'US'
ELSE
pseudotype = 'NC'
ENDIF
nlcc = nlcc_
zp = zp_
etotps = etotps_
ecutrho=0.0d0
ecutwfc=0.0d0
lmax = lmax_
mesh = mesh_
nbeta = nbeta_
ntwfc = 0
DO i=1, nwfs
IF (oc(i) > 1.0d-12) ntwfc = ntwfc + 1
ENDDO
ALLOCATE( elsw(ntwfc), ocw(ntwfc), lchiw(ntwfc) )
n = 0
DO i=1, nwfs
IF (oc(i) > 1.0d-12) THEN
n = n + 1
elsw(n) = els(i)
ocw (n) = oc (i)
lchiw(n)=lchi(i)
ENDIF
ENDDO
iexch = iexch_
icorr = icorr_
igcx = igcx_
igcc = igcc_
ALLOCATE(rab(mesh))
ALLOCATE( r(mesh))
! define logarithmic mesh
DO i = 1, mesh
x = xmin + dble(i-1) * dx
r (i) = exp(x) / zmesh
rab(i) = dx * r(i)
ENDDO
ALLOCATE (rho_atc(mesh))
! rrkj rho_core(r) = 4pi*r^2*rho_core(r) UPF
rho_atc (:) = rho_atc_(:) / fpi / r(:)**2
DEALLOCATE (rho_atc_)
ALLOCATE (vloc0(mesh))
vloc0 = vloc_
DEALLOCATE (vloc_)
ALLOCATE(ikk2(nbeta), lll(nbeta))
ikk2 = ikk2_
lll = lchi_
DEALLOCATE (ikk2_, lchi_)
! kkbeta = 0
! do nb=1,nbeta
! kkbeta = max (kkbeta , ikk2(nb) )
! end do
ALLOCATE(betar(mesh,nbeta))
betar = 0.0d0
DO i=1, nbeta
betar(1:ikk2(i),i) = beta(1:ikk2(i),i)
ENDDO
DEALLOCATE (beta)
ALLOCATE(dion(nbeta,nbeta))
dion = dion_
DEALLOCATE (dion_)
ALLOCATE(qqq(nbeta,nbeta))
qqq = qqq_
DEALLOCATE (qqq_)
ALLOCATE(qfunc(mesh,nbeta,nbeta))
qfunc = qfunc_
nqf = 0
nqlc= 0
ALLOCATE (rho_at(mesh))
rho_at = rho_at_
DEALLOCATE (rho_at_)
ALLOCATE (chi(mesh,ntwfc))
n = 0
DO i=1, nwfs
IF (oc(i) > 1.0d-12) THEN
n = n + 1
chi(:,n) = chi_(:,i)
ENDIF
ENDDO
DEALLOCATE (chi_)
RETURN
END SUBROUTINE convert_rrkj
espresso-5.1/upftools/write_upf.f90 0000644 0001750 0001750 00000036372 12341373034 015514 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
MODULE upf
!
! All variables to be written into the UPF file
! (UPF = unified pseudopotential format, v.1)
!
! pp_info
INTEGER :: rel
real(8) :: rcloc
INTEGER :: nwfs
real(8), ALLOCATABLE :: oc(:), rcut(:), rcutus(:), epseu(:)
CHARACTER(len=2), ALLOCATABLE :: els(:)
INTEGER, ALLOCATABLE:: lchi (:), nns (:)
!
! pp_header
CHARACTER (len=80):: generated, date_author, comment
CHARACTER (len=2) :: psd, pseudotype
INTEGER :: nv = 0
INTEGER :: iexch, icorr, igcx, igcc
INTEGER :: lmax, mesh, nbeta, ntwfc
LOGICAL :: nlcc
real(8) :: zp, ecutrho, ecutwfc, etotps
real(8), ALLOCATABLE :: ocw(:)
CHARACTER(len=2), ALLOCATABLE :: elsw(:)
INTEGER, ALLOCATABLE:: lchiw(:)
!
! pp_mesh
real(8), ALLOCATABLE :: r(:), rab(:)
!
! pp_nlcc
real(8), ALLOCATABLE :: rho_atc(:)
!
! pp_local
real(8), ALLOCATABLE :: vloc0(:)
!
! pp_nonlocal
! pp_beta
real(8), ALLOCATABLE :: betar(:,:)
INTEGER, ALLOCATABLE:: lll(:), ikk2(:)
! pp_dij
real(8), ALLOCATABLE :: dion(:,:)
! pp_qij
INTEGER :: nqf, nqlc
real(8), ALLOCATABLE :: rinner(:), qqq(:,:), qfunc(:,:,:)
! pp_qfcoef
real(8), ALLOCATABLE :: qfcoef(:,:,:,:)
!
! pp_pswfc
real(8), ALLOCATABLE :: chi(:,:)
!
! pp_rhoatom
real(8), ALLOCATABLE :: rho_at(:)
END MODULE upf
!
SUBROUTINE write_upf_v1(ounps)
USE upf, ONLY: nlcc
INTEGER :: ounps
CALL write_pseudo_comment(ounps)
CALL write_pseudo_header(ounps)
CALL write_pseudo_mesh(ounps)
IF (nlcc) CALL write_pseudo_nlcc(ounps)
CALL write_pseudo_local(ounps)
CALL write_pseudo_nl(ounps)
CALL write_pseudo_pswfc(ounps)
CALL write_pseudo_rhoatom(ounps)
!
PRINT '("*** PLEASE TEST BEFORE USING!!! ***")'
PRINT '("review the content of the PP_INFO fields")'
!
END SUBROUTINE write_upf_v1
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_comment (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the comments of the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
INTEGER :: nb, ios
WRITE (ounps, '(a9)', err = 100, iostat = ios) ""
WRITE (ounps, '(a)', err = 100, iostat = ios) generated
WRITE (ounps, '(a)', err = 100, iostat = ios) date_author
WRITE (ounps, '(a)', err = 100, iostat = ios) comment
IF (rel==2) THEN
WRITE (ounps, '(i5,t14,a)', err = 100, iostat = ios) rel,&
&"The Pseudo was generated with a Full-Relativistic Calculation"
ELSEIF (rel==1) THEN
WRITE (ounps, '(i5,t14,a)', err = 100, iostat = ios) rel,&
&"The Pseudo was generated with a Scalar-Relativistic Calculation"
ELSEIF (rel==0) THEN
WRITE (ounps, '(i5,t14,a)', err = 100, iostat = ios) rel, &
& "The Pseudo was generated with a Non-Relativistic Calculation"
ENDIF
IF (rcloc > 0.d0) &
WRITE (ounps, '(1pe19.11,t24,a)', err = 100, iostat = ios) &
rcloc, "Local Potential cutoff radius"
IF (nwfs>0) &
WRITE (ounps, '(a2,2a3,a6,3a19)', err = 100, iostat = ios) "nl", &
&" pn", "l", "occ", "Rcut", "Rcut US", "E pseu"
DO nb = 1, nwfs
WRITE (ounps, '(a2,2i3,f6.2,3f19.11)') els (nb) , nns (nb) , &
lchi (nb) , oc (nb) , rcut (nb) , rcutus (nb) , epseu(nb)
ENDDO
WRITE (ounps, '(a10)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_comment: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_comment
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_header (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the header of the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
CHARACTER (len=4) :: shortname
CHARACTER (len=20):: dft
INTEGER :: nb, ios
!
!
WRITE (ounps, '(//a11)', err = 100, iostat = ios) ""
WRITE (ounps, '(t3,i2,t24,a)', err = 100, iostat = ios) nv, &
"Version Number"
WRITE (ounps, '(t3,a,t24,a)', err = 100, iostat = ios) psd , &
"Element"
IF (pseudotype == 'NC') THEN
WRITE (ounps, '(a5,t24,a)', err = 100, iostat = ios) "NC", &
"Norm - Conserving pseudopotential"
ELSEIF (pseudotype == 'US') THEN
WRITE (ounps, '(a5,t24,a)', err = 100, iostat = ios) "US", &
"Ultrasoft pseudopotential"
ELSE
WRITE(6,'("write_pseudo_header: unknown PP type ",A)') pseudotype
STOP
ENDIF
WRITE (ounps, '(l5,t24,a)', err = 100, iostat = ios) nlcc , &
"Nonlinear Core Correction"
CALL dftname (iexch, icorr, igcx, igcc, dft, shortname)
WRITE (ounps, '(a,t24,a4,a)', err = 100, iostat = ios) &
dft, shortname," Exchange-Correlation functional"
WRITE (ounps, '(f17.11,t24,a)') zp , "Z valence"
WRITE (ounps, '(f17.11,t24,a)') etotps, "Total energy"
WRITE (ounps, '(2f11.5,t24,a)') ecutwfc, ecutrho, &
"Suggested cutoff for wfc and rho"
WRITE (ounps, '(i5,t24,a)') lmax, "Max angular momentum component"
WRITE (ounps, '(i5,t24,a)') mesh, "Number of points in mesh"
WRITE (ounps, '(2i5,t24,a)', err = 100, iostat = ios) ntwfc, &
nbeta , "Number of Wavefunctions, Number of Projectors"
WRITE (ounps, '(a,t24,a2,a3,a6)', err = 100, iostat = ios) &
" Wavefunctions", "nl", "l", "occ"
DO nb = 1, ntwfc
WRITE (ounps, '(t24,a2,i3,f6.2)') elsw(nb), lchiw(nb), ocw(nb)
ENDDO
!---> End header writing
WRITE (ounps, '(a12)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_header: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_header
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_mesh (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the atomic charge density to the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
INTEGER :: ir, ios
!
WRITE (ounps, '(//a9)', err = 100, iostat = ios) ""
WRITE (ounps, '(t3,a6)', err = 100, iostat = ios) ""
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) (r(ir), ir=1,mesh )
WRITE (ounps, '(t3,a7)', err = 100, iostat = ios) ""
WRITE (ounps, '(t3,a8)', err = 100, iostat = ios) ""
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) (rab(ir), ir=1,mesh )
WRITE (ounps, '(t3,a9)', err = 100, iostat = ios) ""
WRITE (ounps, '(a10)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_mesh: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_mesh
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_nlcc (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the core charge for the nonlinear core
! correction of the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
INTEGER :: ir, ios
WRITE (ounps, '(//a9)', err = 100, iostat = ios) ""
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) &
( rho_atc(ir), ir = 1, mesh )
WRITE (ounps, '(a10)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_nlcc: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_nlcc
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_local (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the local part of the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
INTEGER :: ir, ios
WRITE (ounps, '(//a10)', err = 100, iostat = ios) ""
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) &
( vloc0(ir), ir = 1, mesh )
WRITE (ounps, '(a11)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_local: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_local
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_nl (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the non local part of the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
INTEGER :: nb, mb, n, ir, nd, i, lp, ios
WRITE (ounps, '(//a13)', err = 100, iostat = ios) ""
DO nb = 1, nbeta
WRITE (ounps, '(t3,a9)', err = 100, iostat = ios) ""
WRITE (ounps, '(2i5,t24,a)', err=100, iostat=ios) &
nb, lll(nb), "Beta L"
WRITE (ounps, '(i6)', err=100, iostat=ios) ikk2 (nb)
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) &
( betar(ir,nb), ir=1,ikk2(nb) )
WRITE (ounps, '(t3,a10)', err = 100, iostat = ios) ""
ENDDO
WRITE (ounps, '(t3,a8)', err = 100, iostat = ios) ""
nd = 0
DO nb = 1, nbeta
DO mb = nb, nbeta
IF ( abs(dion(nb,mb)) > 1.0d-12 ) nd = nd + 1
ENDDO
ENDDO
WRITE (ounps, '(1p,i5,t24,a)', err=100, iostat=ios) &
nd, "Number of nonzero Dij"
DO nb = 1, nbeta
DO mb = nb, nbeta
IF ( abs(dion(nb,mb)) > 1.0d-12 ) &
WRITE(ounps,'(1p,2i5,e19.11)', err=100, iostat=ios) &
nb, mb, dion(nb,mb)
ENDDO
ENDDO
WRITE (ounps, '(t3,a9)', err=100, iostat=ios) ""
IF (pseudotype == 'US') THEN
WRITE (ounps, '(t3,a8)', err = 100, iostat = ios) ""
WRITE (ounps, '(i5,a)',err=100, iostat=ios) nqf," nqf.&
& If not zero, Qij's inside rinner are computed using qfcoef's"
IF (nqf>0) THEN
WRITE (ounps, '(t5,a11)', err=100, iostat=ios) ""
WRITE (ounps,'(i5,1pe19.11)', err=100, iostat=ios) &
(i, rinner(i), i = 1, nqlc)
WRITE (ounps, '(t5,a12)', err=100, iostat=ios) ""
ENDIF
DO nb = 1, nbeta
DO mb = nb, nbeta
WRITE (ounps, '(3i5,t24,a)', err=100, iostat=ios) &
nb, mb, lll(mb) , "i j (l(j))"
WRITE (ounps, '(1pe19.11,t24,a)', err=100, iostat=ios) &
qqq(nb,mb), "Q_int"
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) &
( qfunc (n,nb,mb), n=1,mesh )
IF (nqf>0) THEN
WRITE (ounps, '(t5,a11)', err=100, iostat=ios) &
""
WRITE(ounps,'(1p4e19.11)', err=100, iostat=ios) &
((qfcoef(i,lp,nb,mb),i=1,nqf),lp=1,nqlc)
WRITE (ounps, '(t5,a12)', err=100, iostat=ios) &
""
ENDIF
ENDDO
ENDDO
WRITE (ounps, '(t3,a9)', err = 100, iostat = ios) ""
ENDIF
WRITE (ounps, '(a14)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_nl: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_nl
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_pswfc (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the pseudo atomic functions
! of the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
INTEGER :: nb, ir, ios
WRITE (ounps, '(//a10)', err = 100, iostat = ios) ""
DO nb = 1, ntwfc
WRITE (ounps,'(a2,i5,f6.2,t24,a)', err=100, iostat=ios) &
elsw(nb), lchiw(nb), ocw(nb), "Wavefunction"
WRITE (ounps, '(1p4e19.11)', err=100, iostat=ios) &
( chi(ir,nb), ir=1,mesh )
ENDDO
WRITE (ounps, '(a11)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_pswfc: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_pswfc
!
!---------------------------------------------------------------------
SUBROUTINE write_pseudo_rhoatom (ounps)
!---------------------------------------------------------------------
!
!
! This routine writes the atomic charge density to the new UPF file
!
USE upf
IMPLICIT NONE
INTEGER :: ounps
!
INTEGER :: ir, ios
WRITE (ounps, '(//a12)', err = 100, iostat = ios) ""
WRITE (ounps, '(1p4e19.11)', err = 100, iostat = ios) &
( rho_at(ir), ir=1,mesh )
WRITE (ounps, '(a13)', err = 100, iostat = ios) ""
RETURN
100 WRITE(6,'("write_pseudo_rhoatom: error writing pseudopotential file")')
STOP
END SUBROUTINE write_pseudo_rhoatom
!---------------------------------------------------------------------
SUBROUTINE dftname(iexch, icorr, igcx, igcc, longname, shortname)
!---------------------------------------------------------------------
IMPLICIT NONE
INTEGER iexch, icorr, igcx, igcc
CHARACTER (len=4) :: shortname
CHARACTER (len=20):: longname
!
! The data used to convert iexch, icorr, igcx, igcc
! into a user-readable string
!
integer :: nxc, ncc, ngcx, ngcc, ncnl
parameter (nxc = 8, ncc =11, ngcx =19, ngcc = 12)
character (len=4) :: exc, corr
character (len=4) :: gradx, gradc
dimension exc (0:nxc), corr (0:ncc), gradx (0:ngcx), gradc (0: ngcc)
data exc / 'NOX', 'SLA', 'SL1', 'RXC', 'OEP', 'HF', 'PB0X', 'B3LP', 'KZK' /
data corr / 'NOC', 'PZ', 'VWN', 'LYP', 'PW', 'WIG', 'HL', 'OBZ', &
'OBW', 'GL' , 'B3LP', 'KZK' /
data gradx / 'NOGX', 'B88', 'GGX', 'PBX', 'RPB', 'HCTH', 'OPTX',&
'TPSS', 'PB0X', 'B3LP','PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
'META', 'C09X', 'SOX', 'M6LX', 'Q2DX' /
data gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'TPSS',&
'B3LP', 'PSC', 'PBE', 'META', 'M6LC', 'Q2DC' /
IF (iexch==1.and.igcx==0.and.igcc==0) THEN
shortname = corr(icorr)
ELSEIF (iexch==1.and.icorr==3.and.igcx==1.and.igcc==3) THEN
shortname = 'BLYP'
ELSEIF (iexch==1.and.icorr==1.and.igcx==1.and.igcc==0) THEN
shortname = 'B88'
ELSEIF (iexch==1.and.icorr==1.and.igcx==1.and.igcc==1) THEN
shortname = 'BP'
ELSEIF (iexch==1.and.icorr==4.and.igcx==2.and.igcc==2) THEN
shortname = 'PW91'
ELSEIF (iexch==1.and.icorr==4.and.igcx==3.and.igcc==4) THEN
shortname = 'PBE'
ELSEIF (iexch==1.and.icorr==4.and.igcx==4.and.igcc==5) THEN
shortname = 'TPSS'
ELSEIF (iexch==1.and.icorr==4.and.igcx==10.and.igcc==8) THEN
shortname = 'PBESOL'
ELSE
shortname = ' '
ENDIF
WRITE(longname,'(4a5)') exc(iexch),corr(icorr),gradx(igcx),gradc(igcc)
RETURN
END SUBROUTINE dftname
espresso-5.1/upftools/vanderbilt.f90 0000644 0001750 0001750 00000022723 12341373034 015635 0 ustar mba mba
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
MODULE Vanderbilt
!
! All variables read from Vanderbilt's file format
!
! trailing underscore means that a variable with the same name
! is used in module 'upf' containing variables to be written
!
INTEGER :: nvalps, nang, nbeta_, kkbeta, nchi, ifpcor, keyps, &
mesh_, iver(3), idmy(3), nnlz, ifqopt, nqf_, irel, npf, &
nlc, lloc
real(8) :: z_, zp_, exfact, etot, eloc, rcloc_, rpcor, &
qtryc, ptryc, rinner1_
real(8), ALLOCATABLE:: wwnlps(:), eeps(:), rinner_(:), rc(:), &
beta(:,:), ddd0(:,:), ddd(:,:), qqq_(:,:), eee(:), rho_atc_(:), &
r_(:), rab_(:), rho_at_(:), qfunc_(:,:,:), vloc(:), vloc_(:), &
wf(:,:), qfcoef_(:,:,:,:)
INTEGER, ALLOCATABLE :: lll_(:), nnlzps(:), iptype(:)
CHARACTER(len=20):: title
END MODULE Vanderbilt
!
! ----------------------------------------------------------
SUBROUTINE read_uspp(iunit)
! ----------------------------------------------------------
!
USE Vanderbilt
IMPLICIT NONE
INTEGER :: iunit
!
INTEGER :: i, j, k, lp
real(8) :: rinner1
!
!
READ (iunit) (iver(i),i=1,3),(idmy(i),i=1,3)
READ (iunit) title, z_, zp_, exfact, nvalps, mesh_, etot
ALLOCATE(nnlzps(nvalps), wwnlps(nvalps), eeps(nvalps))
READ (iunit) (nnlzps(i),wwnlps(i),eeps(i),i=1,nvalps)
READ (iunit) keyps, ifpcor, rinner1
IF ( iver(1) == 1 ) THEN
nang = nvalps
nqf_ = 3
nlc = 5
ELSEIF ( iver(1) == 2 ) THEN
nang = nvalps
nqf_ = 3
nlc = 2 * nvalps - 1
ELSEIF ( iver(1) >= 3 ) THEN
READ (iunit) nang, lloc, eloc, ifqopt, nqf_, qtryc
nlc = 2 * nang - 1
ENDIF
ALLOCATE(rinner_(2*nang-1))
rinner_(1) = rinner1
rinner1_ = rinner1
IF (10*iver(1)+iver(2)>=51) &
READ (iunit) (rinner_(i),i=1,nang*2-1)
IF ( iver(1) >= 4 ) THEN
READ (iunit) irel
ELSE
irel = 0
ENDIF
ALLOCATE(rc(nang))
READ (iunit) (rc(i),i=1,nang)
READ (iunit) nbeta_,kkbeta
!
ALLOCATE(beta(kkbeta,nbeta_))
ALLOCATE(qfunc_(kkbeta,nbeta_,nbeta_))
ALLOCATE(ddd0(nbeta_,nbeta_))
ALLOCATE(ddd (nbeta_,nbeta_))
ALLOCATE(qqq_(nbeta_,nbeta_))
ALLOCATE(lll_(nbeta_))
ALLOCATE(eee(nbeta_))
ALLOCATE(qfcoef_(nqf_,nlc,nbeta_,nbeta_))
!
DO j=1,nbeta_
READ (iunit) lll_(j),eee(j),(beta(i,j),i=1,kkbeta)
DO k=j,nbeta_
READ (iunit) ddd0(j,k),ddd(j,k),qqq_(j,k), &
(qfunc_(i,j,k),i=1,kkbeta), &
((qfcoef_(i,lp,j,k),i=1,nqf_),lp=1,2*nang-1)
ENDDO
ENDDO
!
ALLOCATE(iptype(nbeta_))
IF (10*iver(1)+iver(2)>=72) &
READ (iunit) (iptype(j),j=1,nbeta_),npf,ptryc
!
ALLOCATE(vloc_(mesh_))
READ (iunit) rcloc_,(vloc_(i),i=1,mesh_)
!
ALLOCATE(rho_atc_(mesh_))
IF (ifpcor>0) THEN
READ (iunit) rpcor
READ (iunit) (rho_atc_(i),i=1,mesh_)
ENDIF
!
ALLOCATE(rho_at_(mesh_), vloc(mesh_))
READ (iunit) (vloc(i),i=1,mesh_)
READ (iunit) (rho_at_(i),i=1,mesh_)
ALLOCATE(r_(mesh_), rab_(mesh_))
READ (iunit) (r_(i),i=1,mesh_)
READ (iunit) (rab_(i),i=1,mesh_)
IF (iver(1) >= 6) THEN
nchi = nvalps
IF (iver(1) >= 7) READ (iunit) nchi
ALLOCATE(wf(mesh_,nchi))
READ (iunit) ((wf(i,j), i=1,mesh_),j=1,nchi)
ENDIF
!
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully read'
! ----------------------------------------------------------
!
END SUBROUTINE read_uspp
! ----------------------------------------------------------
! ----------------------------------------------------------
SUBROUTINE read_vdb(iunit)
! ----------------------------------------------------------
!
USE Vanderbilt
IMPLICIT NONE
INTEGER :: iunit
!
INTEGER :: i, j, k, lp
real(8) :: rinner1
!
!
READ(iunit, *) (iver(i),i=1,3),(idmy(i),i=1,3)
READ(iunit,'(a20,3f15.9)' ) title, z_, zp_, exfact
READ(iunit, *) nvalps, mesh_, etot
ALLOCATE(nnlzps(nvalps), wwnlps(nvalps), eeps(nvalps))
DO i = 1,nvalps
READ(iunit, *) nnlzps(i), wwnlps(i), eeps(i)
ENDDO
READ(iunit, *) keyps, ifpcor, rinner1
IF ( iver(1) == 1 ) THEN
nang = nvalps
nqf_ = 3
nlc = 5
ELSEIF ( iver(1) == 2 ) THEN
nang = nvalps
nqf_ = 3
nlc = 2 * nvalps - 1
ELSEIF ( iver(1) >= 3 ) THEN
READ(iunit, *) nang, lloc, eloc, ifqopt, nqf_, qtryc
nlc = 2 * nang - 1
ENDIF
ALLOCATE(rinner_(2*nang-1))
rinner_(1) = rinner1
IF (10*iver(1)+iver(2)>=51) &
READ (iunit, *) (rinner_(i),i=1,nang*2-1)
IF ( iver(1) >= 4 ) THEN
READ (iunit, *) irel
ELSE
irel = 0
ENDIF
ALLOCATE(rc(nang))
READ(iunit, *) ( rc(i), i=1,nang)
READ (iunit,* ) nbeta_, kkbeta
ALLOCATE(beta(kkbeta,nbeta_))
ALLOCATE(qfunc_(kkbeta,nbeta_,nbeta_))
ALLOCATE(ddd0(nbeta_,nbeta_))
ALLOCATE(ddd (nbeta_,nbeta_))
ALLOCATE(qqq_(nbeta_,nbeta_))
ALLOCATE(lll_(nbeta_))
ALLOCATE(eee (nbeta_))
ALLOCATE(qfcoef_(nqf_,nlc,nbeta_,nbeta_))
DO j=1,nbeta_
READ ( iunit, *) lll_(j)
READ ( iunit, *) eee(j), ( beta(i,j), i=1,kkbeta )
DO k=j,nbeta_
READ( iunit, *) ddd0(j,k), ddd(j,k), qqq_(j,k), &
(qfunc_(i,j,k),i=1,kkbeta),&
((qfcoef_(i,lp,j,k),i=1,nqf_),lp=1,2*nang-1)
ENDDO
ENDDO
ALLOCATE(iptype(nbeta_))
IF (10*iver(1)+iver(2)>=72) THEN
READ ( iunit, * ) (iptype(i), i=1,nbeta_)
READ ( iunit, * ) npf, ptryc
ENDIF
ALLOCATE(vloc_(mesh_))
READ(iunit, *) rcloc_, ( vloc_(i), i=1,mesh_)
ALLOCATE(rho_atc_(mesh_))
IF ( ifpcor>0 ) THEN
READ(iunit, *) rpcor
READ(iunit, *) ( rho_atc_(i), i=1,mesh_)
ENDIF
ALLOCATE(rho_at_(mesh_), vloc(mesh_))
READ(iunit, *) (vloc(i), i=1,mesh_)
READ(iunit, *) (rho_at_(i), i=1,mesh_)
ALLOCATE(r_(mesh_),rab_(mesh_))
READ(iunit, *) (r_(i), i=1,mesh_)
READ(iunit, *) (rab_(i),i=1,mesh_)
IF (iver(1) >= 6) THEN
nchi = nvalps
IF (iver(1) >= 7) READ (iunit, *) nchi
ALLOCATE(wf(mesh_,nchi))
READ (iunit, *) ((wf(i,j), i=1,mesh_),j=1,nchi)
ENDIF
RETURN
END SUBROUTINE read_vdb
SUBROUTINE convert_uspp
! ----------------------------------------------------------
!
USE Vanderbilt
USE constants, ONLY : fpi
USE upf
IMPLICIT NONE
INTEGER i
CHARACTER(len=1), DIMENSION(0:3) :: convel=(/'S','P','D','F'/)
WRITE(generated, '("Generated using Vanderbilt code, version ",3i3)') iver
WRITE(date_author,'("Author: unknown Generation date:",3i5)') idmy
WRITE(comment,'("Automatically converted from original format")')
IF (irel == 0) THEN
rel = 0
ELSEIF (irel == 1) THEN
rel = 2
ELSEIF (irel == 2) THEN
rel = 1
ENDIF
rcloc = rcloc_
nwfs = nvalps
ALLOCATE( els(nwfs), oc(nwfs), epseu(nwfs))
ALLOCATE(lchi(nwfs), nns(nwfs) )
ALLOCATE(rcut (nwfs), rcutus (nwfs))
DO i=1, nwfs
nns (i) = nnlzps(i)/100
lchi(i) = mod (nnlzps(i)/10,10)
rcut(i) = rinner1_
rcutus(i)= rc(lchi(i)+1)
oc (i) = wwnlps(i)
WRITE(els(i),'(i1,a1)') nns(i), convel(lchi(i))
epseu(i) = eeps(i)
ENDDO
DEALLOCATE (nnlzps, rc, wwnlps, eeps)
psd = title
IF (keyps<=2) THEN
pseudotype = 'NC'
ELSE
pseudotype = 'US'
ENDIF
nlcc = ifpcor>0
zp = zp_
etotps = etot
ecutrho=0.0d0
ecutwfc=0.0d0
lmax = nang - 1
mesh = mesh_
nbeta = nbeta_
IF (nvalps /= nchi) THEN
PRINT *, 'WARNING: verify info on atomic wavefunctions'
ENDIF
ntwfc = nchi
ALLOCATE( elsw(ntwfc), ocw(ntwfc), lchiw(ntwfc) )
DO i=1, min(ntwfc,nwfs)
elsw(i) = els(i)
ocw(i) = oc (i)
lchiw(i)=lchi(i)
ENDDO
print *, "I got this exfact", exfact
IF ( exfact==0) THEN
iexch=1; icorr=1; igcx=0; igcc=0 ! Perdew-Zunger
ELSEIF ( exfact==1) THEN
iexch=1; icorr=3; igcx=1; igcc=3 ! Becke-Lee-Yang-Parr
ELSEIF ( exfact==2) THEN
iexch=1; icorr=1; igcx=1; igcc=0 ! Becke88 exchange
ELSEIF (exfact==-5.or.exfact==3) THEN
iexch=1; icorr=1; igcx=1; igcc=1 ! Becke88-Perdew 86
ELSEIF (exfact==-6.or.exfact==4) THEN
iexch=1; icorr=4; igcx=2; igcc=2 ! Perdew-Wang 91
ELSEIF (exfact== 5) THEN
iexch=1; icorr=4; igcx=3; igcc=4 ! Perdew-Becke-Erkerhof
ELSEIF (exfact== 6) THEN
iexch=1; icorr=4; igcx=10; igcc=8 ! PBEsol
print *, "I got the PBEsol correctly"
ELSE
WRITE (6,'("convert: wrong xc in pseudopotential ",f12.6)') exfact
STOP
ENDIF
ALLOCATE (r(mesh), rab(mesh))
r = r_
rab=rab_
DEALLOCATE (r_, rab_)
ALLOCATE (rho_atc(mesh))
! Vanderbilt rho_core(r) = 4pi*r^2*rho_core(r) UPF
rho_atc (1) = 0.d0
rho_atc (2:mesh) = rho_atc_(2:mesh) / fpi / r(2:mesh)**2
DEALLOCATE (rho_atc_)
ALLOCATE (vloc0(mesh))
vloc0(2:mesh) = vloc_(2:mesh)/r(2:mesh)
vloc0(1) = vloc0(2)
DEALLOCATE (vloc_)
ALLOCATE(ikk2(nbeta), lll(nbeta))
ikk2 = kkbeta
lll = lll_
DEALLOCATE (lll_)
ALLOCATE(betar(kkbeta,nbeta))
betar = beta
DEALLOCATE (beta)
ALLOCATE(dion(nbeta,nbeta))
dion = ddd0
DEALLOCATE (ddd0)
ALLOCATE(qqq(nbeta,nbeta))
qqq = qqq_
DEALLOCATE (qqq_)
ALLOCATE(qfunc(mesh,nbeta,nbeta))
qfunc(1:kkbeta,:,:) = qfunc_(1:kkbeta,:,:)
qfunc(kkbeta+1:mesh,:,:) = 0.d0
DEALLOCATE (qfunc_)
nqf = nqf_
nqlc= nlc
ALLOCATE(rinner(nqlc))
rinner = rinner_
DEALLOCATE(rinner_)
ALLOCATE(qfcoef(nqf,nqlc,nbeta,nbeta))
qfcoef = qfcoef_
DEALLOCATE (qfcoef_)
ALLOCATE (rho_at(mesh))
rho_at = rho_at_
DEALLOCATE (rho_at_)
ALLOCATE (chi(mesh,ntwfc))
chi = wf
DEALLOCATE (wf)
RETURN
END SUBROUTINE convert_uspp
espresso-5.1/upftools/fhi2upf.f90 0000644 0001750 0001750 00000030154 12341373034 015043 0 ustar mba mba !
! Copyright (C) 2001-2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM fhi2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential file in Fritz-Haber numerical format
! either ".cpi" (fhi88pp) or ".fhi" (abinit)
! to unified pseudopotential format (v.2)
! Adapted from the converter written by Andrea Ferretti
!
USE pseudo_types, ONLY : pseudo_upf, nullify_pseudo_upf, &
deallocate_pseudo_upf
USE write_upf_v2_module, ONLY : write_upf_v2
!
IMPLICIT NONE
TYPE(pseudo_upf) :: upf
CHARACTER(len=256) filein, fileout
INTEGER :: ios
!
CALL get_file ( filein )
IF ( trim(filein) == ' ') &
CALL errore ('fhi2upf', 'usage: fhi2upf "file-to-be-converted"', 1)
OPEN ( unit=1, file=filein, status = 'old', form='formatted', iostat=ios )
IF ( ios /= 0) CALL errore ('fhi2upf', 'file: '//trim(filein)//' not found', 2)
!
CALL read_fhi(1)
!
CLOSE (1)
! convert variables read from FHI format into those needed
! by the upf format - add missing quantities
!
CALL nullify_pseudo_upf ( upf )
!
CALL convert_fhi (upf)
!
! write to file
!
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
!
CALL write_upf_v2 (2, upf )
!
CLOSE (unit=2)
CALL deallocate_pseudo_upf ( upf )
! ----------------------------------------------------------
WRITE (6,"('Pseudopotential successfully written')")
WRITE (6,"('Please review the content of the PP_INFO fields')")
WRITE (6,"('*** Please TEST BEFORE USING !!! ***')")
! ----------------------------------------------------------
!
STOP
END PROGRAM fhi2upf
MODULE fhi
!
! All variables read from FHI file format
!
TYPE angular_comp
real(8), POINTER :: pot(:)
real(8), POINTER :: wfc(:)
real(8), POINTER :: grid(:)
real(8) :: amesh
INTEGER :: nmesh
INTEGER :: lcomp
END TYPE angular_comp
!------------------------------
real(8) :: Zval ! valence charge
INTEGER :: lmax ! max l-component used
LOGICAL :: nlcc_
real(8), ALLOCATABLE :: rho_atc(:) ! core charge
TYPE (angular_comp), POINTER :: comp(:) ! PP numerical info
! (wfc, grid, potentials...)
!------------------------------
! variables for the abinit header
real(8) :: Zatom, Zion, r2well, rchrg, fchrg, qchrg
INTEGER :: pspdat = 0, pspcod = 0 , pspxc = 0, lloc = -1, mmax = 0
CHARACTER(len=256) :: info
END MODULE fhi
!
! ----------------------------------------------------------
SUBROUTINE read_fhi(iunps)
! ----------------------------------------------------------
!
USE fhi
IMPLICIT NONE
INTEGER, PARAMETER :: Nl=7 ! max number of l-components
INTEGER :: iunps
real(8) :: r, drhoc, d2rhoc
!
INTEGER :: l, i, idum, mesh
! Start reading file
READ(iunps,'(a)') info
READ(info,*,iostat=i) Zval, l
IF ( i /= 0 .or. zval <= 0.0 .or. zval > 100.0 ) THEN
WRITE (6,'("Assuming abinit format. First line:",/,A)') trim(info)
READ(iunps,*) Zatom, Zion, pspdat
READ(iunps,*) pspcod, pspxc, lmax,lloc, mmax, r2well
IF (pspcod /= 6) THEN
WRITE (6,'("read_fhi: unknown PP type ",i1,"...stopping")') pspcod
STOP
ENDIF
READ(iunps,*) rchrg, fchrg, qchrg
!
READ(iunps,*)
READ(iunps,*)
READ(iunps,*)
!
READ(iunps,*) Zval, l
IF (abs(Zion-Zval) > 1.0d-8) THEN
WRITE (6,'("read_fhi: Zval/Zion mismatch...stopping")')
STOP
ENDIF
IF (l-1 /= lmax) THEN
WRITE (6,'("read_fhi: lmax mismatch...stopping")')
STOP
ENDIF
ELSE
info = ' '
ENDIF
lmax = l - 1
IF (lmax+1 > Nl) THEN
WRITE (6,'("read_fhi: too many l-components...stopping")')
STOP
ENDIF
DO i=1,10
READ(iunps,*) ! skipping 11 lines
ENDDO
ALLOCATE( comp(0:lmax) )
DO l=0,lmax
comp(l)%lcomp = l
READ(iunps,*) comp(l)%nmesh, comp(l)%amesh
IF (mmax > 0 .and. mmax /= comp(l)%nmesh) THEN
WRITE (6,'("read_fhi: mismatched number of grid points...stopping")')
STOP
ENDIF
IF ( l > 0) THEN
IF (comp(l)%nmesh /= comp(0)%nmesh .or. &
comp(l)%amesh /= comp(0)%amesh ) THEN
WRITE(6,'("read_fhi: different radial grids not allowed...stopping")')
STOP
ENDIF
ENDIF
mesh = comp(l)%nmesh
ALLOCATE( comp(l)%wfc(mesh), & ! wave-functions
comp(l)%pot(mesh), & ! potentials
comp(l)%grid(mesh) ) ! real space radial grid
! read the above quantities
DO i=1,mesh
READ(iunps,*) idum, comp(l)%grid(i), &
comp(l)%wfc(i), &
comp(l)%pot(i)
ENDDO
ENDDO
nlcc_ =.false.
ALLOCATE(rho_atc(comp(0)%nmesh))
mesh = comp(0)%nmesh
DO i=1,mesh
READ(iunps,*,end=10, err=20) r, rho_atc(i), drhoc, d2rhoc
IF ( abs( r - comp(0)%grid(i) ) > 1.d-6 ) THEN
WRITE(6,'("read_fhi: radial grid for core charge? stopping")')
STOP
ENDIF
ENDDO
nlcc_ = .true.
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential with NLCC successfully read'
! ----------------------------------------------------------
RETURN
20 WRITE(6,'("read_fhi: error reading core charge, assuming no core charge")')
WRITE(6,'("this error may be due to the presence of additional", &
& " lines at the end of file")')
10 CONTINUE
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential without NLCC successfully read'
! ----------------------------------------------------------
RETURN
!
STOP
END SUBROUTINE read_fhi
! ----------------------------------------------------------
SUBROUTINE convert_fhi (upf)
! ----------------------------------------------------------
!
USE fhi
USE pseudo_types, ONLY : pseudo_upf
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
USE constants, ONLY : fpi
!
IMPLICIT NONE
!
TYPE(pseudo_upf) :: upf
!
real(8), ALLOCATABLE :: aux(:)
real(8) :: vll
CHARACTER (len=2):: label
CHARACTER (len=2), EXTERNAL:: atom_name
INTEGER :: l, i, ir, iv
!
upf%nv = "2.0.1"
upf%generated= "Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"
upf%author = "unknown"
upf%date = "unknown"
IF (trim(info) /= ' ') THEN
upf%comment = trim(info)
ELSE
upf%comment = 'Info: automatically converted from FHI format'
ENDIF
upf%rel = 'scalar' ! just guessing
IF (nint(Zatom) > 0) THEN
upf%psd = atom_name(nint(Zatom))
IF (nint(Zatom) > 18) upf%rel = 'no' ! just guessing
ELSE
PRINT '("Atom name > ",$)'
READ (5,'(a)') upf%psd
ENDIF
upf%typ = 'SL'
upf%tvanp = .false.
upf%tpawp = .false.
upf%tcoulombp=.false.
upf%nlcc = nlcc_
!
IF (pspxc == 7) THEN
upf%dft = 'SLA-PW'
ELSEIF (pspxc == 11) THEN
upf%dft = 'PBE'
ELSE
IF (pspxc > 0) THEN
PRINT '("DFT read from abinit file: ",i1)', pspxc
ENDIF
PRINT '("DFT > ",$)'
READ (5,'(a)') upf%dft
ENDIF
!
upf%zp = Zval
upf%etotps =0.0d0
upf%ecutrho=0.0d0
upf%ecutwfc=0.0d0
!
PRINT '("Confirm or modify l max, l loc (read:",2i3,") > ",$)', lmax, lloc
READ (5,*) lmax, upf%lloc
IF ( lmax == upf%lloc) THEN
upf%lmax = lmax-1
ELSE
upf%lmax = lmax
ENDIF
upf%lmax_rho = 0
upf%nwfc = lmax+1
!
ALLOCATE( upf%els(upf%nwfc) )
ALLOCATE( upf%oc(upf%nwfc) )
ALLOCATE( upf%epseu(upf%nwfc) )
ALLOCATE( upf%lchi(upf%nwfc) )
ALLOCATE( upf%nchi(upf%nwfc) )
ALLOCATE( upf%rcut_chi (upf%nwfc) )
ALLOCATE( upf%rcutus_chi(upf%nwfc) )
PRINT '("PPs in FHI format do not contain information on atomic valence (pseudo-)wavefunctions")'
PRINT '("Provide the label and the occupancy for each atomic wavefunction used in the PP generation")'
PRINT '("If unknown: list valence wfcts and occupancies for the atomic ground state ", &
&"in increasing l order: s,p,d,f")'
DO i=1, upf%nwfc
10 PRINT '("Wavefunction # ",i1,": label (e.g. 4s), occupancy > ",$)', i
READ (5,*) label, upf%oc(i)
READ (label(1:1),*, err=10) l
upf%els(i) = label
upf%nchi(i) = l
IF ( label(2:2) == 's' .or. label(2:2) == 'S') THEN
l=0
ELSEIF ( label(2:2) == 'p' .or. label(2:2) == 'P') THEN
l=1
ELSEIF ( label(2:2) == 'd' .or. label(2:2) == 'D') THEN
l=2
ELSEIF ( label(2:2) == 'f' .or. label(2:2) == 'F') THEN
l=3
ELSE
l=i-1
ENDIF
upf%lchi(i) = l
upf%rcut_chi(i) = 0.0d0
upf%rcutus_chi(i)= 0.0d0
upf%epseu(i) = 0.0d0
ENDDO
upf%mesh = comp(0)%nmesh
upf%dx = log( comp(0)%amesh )
upf%rmax = comp(0)%grid(upf%mesh)
upf%xmin = log( comp(0)%grid(1)*Zatom )
upf%zmesh= Zatom
ALLOCATE(upf%rab(upf%mesh))
ALLOCATE(upf%r(upf%mesh))
upf%r(:) = comp(0)%grid
upf%rab(:)=upf%r(:)*upf%dx
ALLOCATE (upf%rho_atc(upf%mesh))
IF (upf%nlcc) upf%rho_atc(:) = rho_atc(1:upf%mesh) / fpi
ALLOCATE (upf%vloc(upf%mesh))
! the factor 2 converts from Hartree to Rydberg
upf%vloc(:) = 2.d0*comp(lloc)%pot
upf%rcloc = 0.0d0
ALLOCATE(upf%vnl(upf%mesh,0:upf%lmax,1))
DO l=0, upf%lmax
upf%vnl(:,l,1) = 2.d0*comp(l)%pot(:)
ENDDO
! calculate number of nonlocal projectors
IF ( upf%lloc >= 0 .and. upf%lloc <= upf%lmax ) THEN
upf%nbeta= upf%lmax
ELSE
upf%nbeta= upf%lmax+1
ENDIF
IF (upf%nbeta > 0) THEN
ALLOCATE(upf%els_beta(upf%nbeta) )
ALLOCATE(upf%lll(upf%nbeta))
ALLOCATE(upf%kbeta(upf%nbeta))
iv=0 ! counter on beta functions
DO i=1,upf%nwfc
l=upf%lchi(i)
IF (l/=upf%lloc) THEN
iv=iv+1
upf%kbeta(iv)=upf%mesh
DO ir = upf%mesh,1,-1
IF ( abs ( upf%vnl(ir,l,1) - upf%vnl(ir,upf%lloc,1) ) > 1.0E-6 ) THEN
! include points up to the last with nonzero value
upf%kbeta(iv)=ir+1
exit
ENDIF
ENDDO
ENDIF
ENDDO
! the number of points used in the evaluation of integrals
! should be even (for simpson integration)
DO i=1,upf%nbeta
IF ( mod (upf%kbeta(i),2) == 0 ) upf%kbeta(i)=upf%kbeta(i)+1
upf%kbeta(i)=MIN(upf%mesh,upf%kbeta(i))
ENDDO
upf%kkbeta = maxval(upf%kbeta(:))
ALLOCATE(upf%beta(upf%mesh,upf%nbeta))
ALLOCATE(upf%dion(upf%nbeta,upf%nbeta))
upf%beta(:,:) =0.d0
upf%dion(:,:) =0.d0
ALLOCATE(upf%rcut (upf%nbeta))
ALLOCATE(upf%rcutus(upf%nbeta))
ALLOCATE(aux(upf%kkbeta))
iv=0 ! counter on beta functions
DO i=1,upf%nwfc
l=upf%lchi(i)
IF (l/=upf%lloc) THEN
iv=iv+1
upf%lll(iv)=l
upf%els_beta(iv)=upf%els(i)
DO ir=1,upf%kbeta(iv)
! the factor 2 converts from Hartree to Rydberg
upf%beta(ir,iv) = 2.d0 * comp(l)%wfc(ir) * &
( comp(l)%pot(ir) - comp(upf%lloc)%pot(ir) )
aux(ir) = comp(l)%wfc(ir) * upf%beta(ir,iv)
ENDDO
upf%rcut (iv) = upf%r(upf%kbeta(iv))
upf%rcutus(iv) = 0.0
CALL simpson(upf%kbeta(iv),aux,upf%rab,vll)
upf%dion(iv,iv) = 1.0d0/vll
ENDIF
ENDDO
DEALLOCATE(aux)
ENDIF
ALLOCATE (upf%chi(upf%mesh,upf%nwfc))
DO i=1,upf%nwfc
upf%chi(:,i) = comp(i-1)%wfc(:)
ENDDO
ALLOCATE (upf%rho_at(upf%mesh))
upf%rho_at(:) = 0.d0
DO i=1,upf%nwfc
upf%rho_at(:) = upf%rho_at(:) + upf%oc(i) * upf%chi(:,i) ** 2
ENDDO
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully converted'
! ----------------------------------------------------------
RETURN
END SUBROUTINE convert_fhi
espresso-5.1/upftools/interpolate.f90 0000644 0001750 0001750 00000051361 12341373034 016031 0 ustar mba mba !---------------------------------------------------------------------
!
! Copyright (C) 2010 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
MODULE pseudo_data
!
! All variables to be read from the UPF file
! (UPF = unified pseudopotential format)
!
INTEGER ,PARAMETER :: npsx = 2
! npsx : maximum number of different pseudopotentials
INTEGER, PARAMETER :: lmaxx = 3, nchix = 6, ndm = 2000
! lmaxx : maximum non local angular momentum in PP
! nchix : maximum number of atomic wavefunctions per PP
! ndm : maximum number of points in the radial mesh
INTEGER, PARAMETER :: nbrx = 8, lqmax = 5, nqfx = 8
! nbrx : maximum number of beta functions
! lqmax : maximum number of angular momentum of Q
! nqfx : maximum number of coefficients in Q smoothing
!
! pp_header
CHARACTER (len=80):: generated, date_author, comment
CHARACTER (len=2) :: psd(npsx), pseudotype
CHARACTER (len=20):: dft(npsx)
INTEGER :: lmax(npsx), mesh(npsx), nbeta(npsx), ntwfc(npsx)
LOGICAL :: nlcc(npsx), isus(npsx)
real(8) :: zp(npsx), ecutrho(npsx), ecutwfc(npsx), etotps(npsx)
real(8) :: oc(nchix,npsx)
CHARACTER(len=2) :: els(nchix,npsx)
INTEGER :: lchi(nchix,npsx)
!
! pp_mesh
real(8) :: r(ndm,npsx), rab(ndm,npsx)
! pp_nlcc
real(8) :: rho_atc(ndm,npsx)
!
! pp_local
real(8) :: vloc0(ndm,npsx)
!
! pp_nonlocal
! pp_beta
real(8) :: betar(ndm, nbrx, npsx)
INTEGER :: lll(nbrx,npsx), ikk2(nbrx,npsx)
! pp_dij
real(8) :: dion(nbrx,nbrx,npsx)
! pp_qij
INTEGER :: nqf(npsx), nqlc(npsx)
real(8) :: rinner(lqmax,npsx), qqq(nbrx,nbrx,npsx), &
qfunc(ndm,nbrx,nbrx,npsx)
! pp_qfcoef
real(8) :: qfcoef(nqfx,lqmax,nbrx,nbrx,npsx)
!
! pp_pswfc
real(8) :: chi(ndm,nchix,npsx)
!
! pp_rhoatom
real(8) :: rho_at(ndm,npsx)
END MODULE pseudo_data
!
PROGRAM interpolate
!---------------------------------------------------------------------
!
! Read a pseudopotential in the Unified Pseudopotential Format (UPF)
! and interpolate all the data on a different radial grid.
!
IMPLICIT NONE
INTEGER :: is, ios, iunps = 4
real (8) :: xmin, dx
CHARACTER (len=256) :: filein(2), fileout
PRINT '('' '')'
PRINT '('' Interpolate an UPF pseudopotential to a different radial mesh'')'
PRINT '('' '')'
!
is=2
PRINT '('' Read the pseudo to be converted '')'
PRINT '('' Input PP file in UPF format > '',$)'
READ (5, '(a)', end = 20, err = 20) filein(is)
OPEN(unit=iunps,file=filein(is),status='old',form='formatted',iostat=ios)
IF (ios/=0) STOP
WRITE (*,*) " IOS= ", ios, is, iunps
CALL read_pseudo(is, iunps)
CLOSE (unit=iunps)
PRINT '('' '')'
!
10 CONTINUE
PRINT '('' radial mesh : r(i) = exp ( xmin + (i-1) *dx )/ Z_ion '')'
WRITE(*,'(a,$)') " xmin, dx [typical values -7.0, 0.0125 ] > "
READ (*,*) xmin, dx
CALL interpolate_ps(filein,xmin,dx)
fileout='NewPseudo.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
20 STOP
END PROGRAM interpolate
!
!---------------------------------------------------------------------
SUBROUTINE interpolate_ps(filein,xmin,dx)
USE pseudo_data
USE upf, ONLY : &
upf_rel => rel, upf_rcloc => rcloc, upf_nwfs => nwfs, &
upf_oc => oc, upf_rcut => rcut, upf_rcutus => rcutus, &
upf_epseu => epseu, upf_els => els, &
upf_lchi => lchi, upf_nns => nns, &
upf_generated => generated, upf_date_author => date_author, &
upf_comment => comment, &
upf_psd => psd, upf_pseudotype => pseudotype, &
upf_iexch => iexch, &
upf_icorr => icorr, &
upf_igcx => igcx, &
upf_igcc => igcc, &
upf_lmax => lmax, upf_mesh => mesh, &
upf_nbeta => nbeta, upf_ntwfc => ntwfc, upf_nlcc => nlcc, &
upf_zp => zp, upf_ecutrho => ecutrho, upf_ecutwfc => ecutwfc, &
upf_etotps => etotps, upf_ocw => ocw, &
upf_elsw => elsw, upf_lchiw =>lchiw, &
upf_r => r, upf_rab => rab, &
upf_rho_atc => rho_atc, &
upf_vloc0 => vloc0, &
upf_betar => betar, upf_lll => lll, upf_ikk2 => ikk2, &
upf_dion => dion, &
upf_nqf => nqf, upf_nqlc => nqlc, &
upf_rinner => rinner, upf_qqq => qqq, upf_qfunc => qfunc, &
upf_qfcoef => qfcoef, &
upf_chi => chi, &
upf_rho_at => rho_at
USE splinelib
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
IMPLICIT NONE
real (8), INTENT(in) :: dx, xmin
INTEGER :: i, j, ib
CHARACTER (len=256) :: filein(2)
CHARACTER (len=5) :: dxlabel, xminlabel
real (8) :: capel
real (8), ALLOCATABLE :: aux1(:,:), aux2(:,:)
LOGICAL :: interpolate
interpolate = .false.
!
WRITE(dxlabel,'(f5.4)') dx
WRITE(xminlabel,'(f5.2)')xmin
!pp_info
upf_rel = -1
upf_rcloc = 0.d0
!
!pp_header
upf_generated = 'Pseudopotential interpolated using interpolate.x code '
upf_date_author= 'Author and generation date: unknown. '//&
'Refer to original pseudopotential file'
upf_comment = 'Pseudo '//trim(filein(2))//' on mesh r(i) = exp ( '//trim(xminlabel)//' + (i-1)*'//trim(dxlabel)//' )/Z_ion'
upf_psd = psd(2)
upf_pseudotype = "NC"
IF (isus(2)) upf_pseudotype = "US"
CALL set_dft_from_name(dft(2))
upf_iexch = get_iexch()
upf_icorr = get_icorr()
upf_igcx = get_igcx()
upf_igcc = get_igcc()
upf_lmax = lmax(2)
zp(1) = zp(2)
mesh(1) = (log(r(mesh(2),2) * zp(2) ) - xmin ) /dx + 1
DO i=1,mesh(1)
r(i,1) = exp(xmin+dble(i-1)*dx)/zp(1)
rab(i,1) = r(i,1) * dx
ENDDO
WRITE (*,*) xmin, dx, mesh(1),zp(1)
IF (mesh(1)/=mesh(2) ) THEN
WRITE (*,*) " pseudopotentials have different mesh "
WRITE (*,*) mesh(1),mesh(2)
WRITE (*,*) r(1,1), r(1,2)
WRITE (*,*) r(mesh(1),1),r(mesh(2),2)
interpolate = .true.
ENDIF
upf_mesh = mesh(1)
upf_nbeta = nbeta(2)
upf_ntwfc = ntwfc(2)
upf_nlcc = nlcc(2)
upf_ecutrho = ecutrho(2)
upf_ecutwfc = ecutwfc(2)
upf_etotps = etotps(2)
ALLOCATE( upf_ocw(upf_ntwfc), upf_elsw(upf_ntwfc), upf_lchiw(upf_ntwfc) )
upf_ocw(1:upf_ntwfc) = oc(1:upf_ntwfc,2)
upf_elsw(1:upf_ntwfc) = els(1:upf_ntwfc,2)
upf_lchiw(1:upf_ntwfc) = lchi(1:upf_ntwfc,2)
upf_zp = zp(2)
!
!pp_mesh
capel = 0.d0
DO i=1,upf_mesh
capel = capel + abs(r(i,1)-r(i,2)) + abs(rab(i,1)-rab(i,2))
ENDDO
IF (capel>1.d-6) THEN
WRITE (*,*) " pseudopotentials have different mesh "
interpolate = .true.
ENDIF
WRITE (*,*) "INTERPOLATE =", interpolate
!if (interpolate) call errore ("virtual", &
! "grid interpolation is not working yet",1)
IF (interpolate) ALLOCATE ( aux1(1,mesh(1)), aux2(1,mesh(2)) )
ALLOCATE( upf_r(upf_mesh), upf_rab(upf_mesh) )
upf_r(1:upf_mesh) = r(1:upf_mesh,1)
upf_rab(1:upf_mesh) = rab(1:upf_mesh,1)
!
!pp_nlcc
ALLOCATE( upf_rho_atc(upf_mesh) )
IF (interpolate) THEN
WRITE (*,'(a,$)') "interpolate rho_atc"
aux2(1,1:mesh(2)) = rho_atc(1:mesh(2),2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
rho_atc(1:upf_mesh,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_rho_atc(1:upf_mesh) = rho_atc(1:upf_mesh,2)
!
!pp_local
ALLOCATE( upf_vloc0(upf_mesh) )
IF (interpolate) THEN
WRITE (*,'(a,$)') " interpolate vloc0"
aux2(1,1:mesh(2)) = vloc0(1:mesh(2),2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
vloc0(1:upf_mesh,2) = aux1(1,1:upf_mesh)
! Jivtesh - if the mesh of the first atom extends to a larger radius
! than the mesh of the second atom, then, for those radii that are
! greater than the maximum radius of the second atom, the local potential
! of the second atom is calculated using the expression
! v_local = (-2)*Z/r instead of using the extrapolated value.
! This is because, typically extrapolation leads to positive potentials.
! This is implemented in lines 240-242
DO i=1,mesh(1)
IF(r(i,1)>r(mesh(2),2)) vloc0(i,2) = -(2.0*zp(2))/r(i,1)
ENDDO
WRITE (*,*) " done"
ENDIF
upf_vloc0(1:upf_mesh) = vloc0(1:upf_mesh,2)
!
!pp_nonlocal
!pp_beta
ALLOCATE( upf_betar(upf_mesh,upf_nbeta), &
upf_lll(upf_nbeta), upf_ikk2(upf_nbeta) )
ib = 0
DO i=1,nbeta(2)
ib = ib + 1
IF (interpolate) THEN
WRITE (*,'(a,$)') " interpolate betar"
aux2(1,1:mesh(2)) = betar(1:mesh(2),i,2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
betar(1:upf_mesh,i,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_betar(1:upf_mesh,ib) = betar(1:upf_mesh,i,2)
upf_lll(ib) = lll(i,2)
! SdG - when the meshes of the two pseudo are different the ikk2 limits
! for the beta functions of the second one must be set properly
! This is done in lines 273-277
IF (interpolate) THEN
j = 1
DO WHILE ( upf_r(j) < r( ikk2(i,2), 2) )
j = j + 1
ENDDO
upf_ikk2(ib) = j
ELSE
upf_ikk2(ib) = ikk2(i,2)
ENDIF
ENDDO
!
!pp_dij
ALLOCATE( upf_dion(upf_nbeta, upf_nbeta) )
upf_dion(:,:) = 0.d0
DO i=1,nbeta(2)
DO j=1,nbeta(2)
upf_dion(i,j) = dion(i,j,2)
ENDDO
ENDDO
!
!pp_qij
upf_nqf = nqf(2)
upf_nqlc = nqlc(2)
ALLOCATE( upf_rinner(upf_nqlc), upf_qqq(upf_nbeta,upf_nbeta), &
upf_qfunc(upf_mesh,upf_nbeta,upf_nbeta) )
upf_rinner(1:upf_nqlc) = rinner(1:upf_nqlc,2)
upf_qqq(:,:) = 0.d0
upf_qfunc(:,:,:) = 0.d0
DO i=1,nbeta(2)
DO j=1,nbeta(2)
upf_qqq(i,j) = qqq(i, j, 2)
IF (interpolate) THEN
WRITE (*,'(a,$)') " interpolate qfunc"
aux2(1,1:mesh(2) ) = qfunc(1:mesh(2),i,j,2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
qfunc(1:upf_mesh,i,j,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_qfunc(1:upf_mesh,i,j) = qfunc(1:upf_mesh,i,j,2)
ENDDO
ENDDO
!
!pp_qfcoef
ALLOCATE( upf_qfcoef(upf_nqf,upf_nqlc,upf_nbeta,upf_nbeta) )
upf_qfcoef(:,:,:,:) = 0.d0
DO i=1,nbeta(2)
DO j=1,nbeta(2)
upf_qfcoef(1:upf_nqf,1:upf_nqlc,i,j) = &
qfcoef(1:upf_nqf,1:upf_nqlc,i,j, 2)
ENDDO
ENDDO
!
!pp_pswfc
ALLOCATE (upf_chi(upf_mesh,upf_ntwfc) )
DO i=1,ntwfc(2)
IF (interpolate) THEN
WRITE (*,'(a,$)') " interpolate chi"
aux2(1,1:mesh(2)) = chi(1:mesh(2),i,2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
chi(1:upf_mesh,i,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_chi(1:upf_mesh,i) = chi(1:upf_mesh,i,2)
ENDDO
!upf_chi(1:upf_mesh,1:upf_ntwfc) = chi(1:upf_mesh,1:upf_ntwfc,1)
!
!pp_rhoatm
ALLOCATE (upf_rho_at(upf_mesh) )
IF (interpolate) THEN
WRITE (*,'(a,$)') " interpolate rho_at"
aux2(1,1:mesh(2)) = rho_at(1:mesh(2),2)
CALL dosplineint( r(1:mesh(2),2), aux2, upf_r(1:upf_mesh), aux1 )
rho_at(1:upf_mesh,2) = aux1(1,1:upf_mesh)
WRITE (*,*) " done"
ENDIF
upf_rho_at(1:upf_mesh) = rho_at(1:upf_mesh,2)
END SUBROUTINE interpolate_ps
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo (is, iunps)
!---------------------------------------------------------------------
!
! Read pseudopotential in the Unified Pseudopotential Format (UPF)
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
! is : index of this pseudopotential
! iunps: unit connected with pseudopotential file
!
IF (is < 0 .or. is > npsx ) CALL errore ('read_pseudo', 'Wrong is number', 1)
WRITE ( *, * ) " Reading pseudopotential file in UPF format..."
!------->Search for Header
CALL scan_begin (iunps, "HEADER", .true.)
CALL read_pseudo_header (is, iunps)
CALL scan_end (iunps, "HEADER")
!-------->Search for mesh information
CALL scan_begin (iunps, "MESH", .true.)
CALL read_pseudo_mesh (is, iunps)
CALL scan_end (iunps, "MESH")
!-------->If present, search for nlcc
IF (nlcc (is) ) THEN
CALL scan_begin (iunps, "NLCC", .true.)
CALL read_pseudo_nlcc (is, iunps)
CALL scan_end (iunps, "NLCC")
ENDIF
!-------->Search for Local potential
CALL scan_begin (iunps, "LOCAL", .true.)
CALL read_pseudo_local (is, iunps)
CALL scan_end (iunps, "LOCAL")
!-------->Search for Nonlocal potential
CALL scan_begin (iunps, "NONLOCAL", .true.)
CALL read_pseudo_nl (is, iunps)
CALL scan_end (iunps, "NONLOCAL")
!-------->Search for atomic wavefunctions
CALL scan_begin (iunps, "PSWFC", .true.)
CALL read_pseudo_pswfc (is, iunps)
CALL scan_end (iunps, "PSWFC")
!-------->Search for atomic charge
CALL scan_begin (iunps, "RHOATOM", .true.)
CALL read_pseudo_rhoatom (is, iunps)
CALL scan_end (iunps, "RHOATOM")
!
WRITE ( *, * ) " ...done"
RETURN
END SUBROUTINE read_pseudo
!---------------------------------------------------------------------
SUBROUTINE scan_begin (iunps, string, rew)
!---------------------------------------------------------------------
!
IMPLICIT NONE
! Unit of the input file
INTEGER :: iunps
! Label to be matched
CHARACTER (len=*) :: string
LOGICAL :: rew
! Flag: if .true. rewind the file
CHARACTER (len=80) :: rstring
! String read from file
INTEGER :: ios
LOGICAL, EXTERNAL :: matches
ios = 0
IF (rew) REWIND (iunps)
DO WHILE (ios==0)
READ (iunps, *, iostat = ios, err = 300) rstring
IF (matches ("", rstring) ) RETURN
ENDDO
300 CALL errore ('scan_begin', 'No '//string//' block', abs (ios) )
END SUBROUTINE scan_begin
!---------------------------------------------------------------------
SUBROUTINE scan_end (iunps, string)
!---------------------------------------------------------------------
IMPLICIT NONE
! Unit of the input file
INTEGER :: iunps
! Label to be matched
CHARACTER (len=*) :: string
! String read from file
CHARACTER (len=80) :: rstring
INTEGER :: ios
LOGICAL, EXTERNAL :: matches
READ (iunps, '(a)', iostat = ios, err = 300) rstring
IF (matches ("", rstring) ) RETURN
300 CALL errore ('scan_end', &
'No '//string//' block end statement, possibly corrupted file', - 1)
END SUBROUTINE scan_end
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_header (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: nv, ios, nw
CHARACTER (len=75) :: dummy
LOGICAL, EXTERNAL :: matches
READ (iunps, *, err = 100, iostat = ios) nv, dummy
READ (iunps, *, err = 100, iostat = ios) psd (is), dummy
READ (iunps, *, err = 100, iostat = ios) pseudotype
IF (matches (pseudotype, "US") ) isus (is) = .true.
READ (iunps, *, err = 100, iostat = ios) nlcc (is), dummy
READ (iunps, '(a20,t24,a)', err = 100, iostat = ios) dft(is), dummy
READ (iunps, * ) zp (is), dummy
READ (iunps, * ) etotps (is), dummy
READ (iunps, * ) ecutwfc (is), ecutrho (is)
READ (iunps, * ) lmax (is), dummy
READ (iunps, *, err = 100, iostat = ios) mesh (is), dummy
READ (iunps, *, err = 100, iostat = ios) ntwfc(is), nbeta (is), dummy
READ (iunps, '(a)', err = 100, iostat = ios) dummy
DO nw = 1, ntwfc(is)
READ (iunps, * ) els (nw,is), lchi (nw, is), oc (nw, is)
ENDDO
RETURN
100 CALL errore ('read_pseudo_header', 'Reading pseudo file', abs (ios))
END SUBROUTINE read_pseudo_header
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_local (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
!
READ (iunps, *, err=100, iostat=ios) (vloc0(ir,is) , ir=1,mesh(is))
100 CALL errore ('read_pseudo_local','Reading pseudo file', abs(ios) )
RETURN
END SUBROUTINE read_pseudo_local
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_mesh (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
!
CALL scan_begin (iunps, "R", .false.)
READ (iunps, *, err = 100, iostat = ios) (r(ir,is), ir=1,mesh(is) )
CALL scan_end (iunps, "R")
CALL scan_begin (iunps, "RAB", .false.)
READ (iunps, *, err = 100, iostat = ios) (rab(ir,is), ir=1,mesh(is) )
CALL scan_end (iunps, "RAB")
RETURN
100 CALL errore ('read_pseudo_mesh', 'Reading pseudo file', abs (ios) )
END SUBROUTINE read_pseudo_mesh
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_nl (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: nb, mb, n, ir, nd, ios, idum, ldum, icon, lp, i
! counters
CHARACTER (len=75) :: dummy
!
DO nb = 1, nbeta (is)
CALL scan_begin (iunps, "BETA", .false.)
READ (iunps, *, err = 100, iostat = ios) idum, lll(nb,is), dummy
READ (iunps, '(i6)', err = 100, iostat = ios) ikk2(nb,is)
READ (iunps, *, err = 100, iostat = ios) &
(betar(ir,nb,is), ir=1,ikk2(nb,is))
DO ir = ikk2(nb,is) + 1, mesh (is)
betar (ir, nb, is) = 0.d0
ENDDO
CALL scan_end (iunps, "BETA")
ENDDO
WRITE(*,*)'ikk2',ikk2
CALL scan_begin (iunps, "DIJ", .false.)
READ (iunps, *, err = 100, iostat = ios) nd, dummy
dion (:,:,is) = 0.d0
DO icon = 1, nd
READ (iunps, *, err = 100, iostat = ios) nb, mb, dion(nb,mb,is)
dion (mb,nb,is) = dion (nb,mb,is)
ENDDO
CALL scan_end (iunps, "DIJ")
IF (isus (is) ) THEN
CALL scan_begin (iunps, "QIJ", .false.)
READ (iunps, *, err = 100, iostat = ios) nqf(is)
nqlc (is)= 2 * lmax (is) + 1
IF (nqlc(is)>lqmax .or. nqlc(is)<0) &
CALL errore (' read_pseudo_nl', 'Wrong nqlc', nqlc (is) )
IF (nqf(is)/=0) THEN
CALL scan_begin (iunps, "RINNER", .false.)
READ (iunps,*,err=100,iostat=ios) &
(idum,rinner(i,is),i=1,nqlc(is))
CALL scan_end (iunps, "RINNER")
ENDIF
DO nb = 1, nbeta(is)
DO mb = nb, nbeta(is)
READ (iunps,*,err=100,iostat=ios) idum, idum, ldum, dummy
!" i j (l)"
IF (ldum/=lll(mb,is) ) CALL errore ('read_pseudo_nl', &
'inconsistent angular momentum for Q_ij', 1)
READ (iunps,*,err=100,iostat=ios) qqq(nb,mb,is), dummy
! "Q_int"
qqq(mb,nb,is) = qqq(nb,mb,is)
READ (iunps,*,err=100,iostat=ios) &
(qfunc(n,nb,mb,is), n=1,mesh(is))
DO n = 0, mesh (is)
qfunc(n,mb,nb,is) = qfunc(n,nb,mb,is)
ENDDO
IF (nqf(is)>0) THEN
CALL scan_begin (iunps, "QFCOEF", .false.)
READ (iunps,*,err=100,iostat=ios) &
((qfcoef(i,lp,nb,mb,is),i=1,nqf(is)),lp=1,nqlc(is))
CALL scan_end (iunps, "QFCOEF")
ENDIF
ENDDO
ENDDO
CALL scan_end (iunps, "QIJ")
ELSE
qqq (:,:,is) = 0.d0
qfunc(:,:,:,is) =0.d0
ENDIF
100 CALL errore ('read_pseudo_nl', 'Reading pseudo file', abs (ios) )
RETURN
END SUBROUTINE read_pseudo_nl
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_nlcc (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
READ (iunps, *, err = 100, iostat = ios) (rho_atc(ir,is), ir=1,mesh(is) )
!
100 CALL errore ('read_pseudo_nlcc', 'Reading pseudo file', abs (ios) )
RETURN
END SUBROUTINE read_pseudo_nlcc
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_pswfc (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
CHARACTER (len=75) :: dummy
INTEGER :: nb, ir, ios
!
DO nb = 1, ntwfc(is)
READ (iunps,*,err=100,iostat=ios) dummy !Wavefunction labels
READ (iunps,*,err=100,iostat=ios) (chi(ir,nb,is), ir=1,mesh(is))
ENDDO
100 CALL errore ('read_pseudo_pswfc', 'Reading pseudo file', abs(ios))
RETURN
END SUBROUTINE read_pseudo_pswfc
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_rhoatom (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo_data
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
READ (iunps,*,err=100,iostat=ios) (rho_at(ir,is), ir=1,mesh(is))
RETURN
100 CALL errore ('read_pseudo_rhoatom','Reading pseudo file',abs(ios))
END SUBROUTINE read_pseudo_rhoatom
espresso-5.1/upftools/README 0000644 0001750 0001750 00000007226 12341373034 014044 0 ustar mba mba Unified Pseudopotential File (UPF) Specifications - see:
http://www.quantum-espresso.org/wiki/index.php/Unified_pseudopotential_format
Available converters to UPF from:
CASINO tabulated format (see below)
CPMD (TYPE=NUMERIC, LOGARITHMIC, CAR, GOEDECKER)
Fritz-Haber numerical format, either ".cpi" (fhi88pp) or ".fhi" (abinit)
David Vanderbilt's code format (formatted or binary)
Old Norm-Conserving PWSCF format (deprecated)
Old "RRKJ3" PWSCF format (deprecated)
Old Norm-Conserving CP90 format (deprecated)
Pseudopotentials in PWSCF and CASINO
====================================
Two utilities are provided with the Quantum Espresso distribution to
enable the PWscf code to be used in conjunction with the CASINO quantum
Monte Carlo code.
Of course all pseudopotentials generated via these automatic tools should
be tested before being used for production runs.
It should be noted that ultrasoft and PAW pseudopotentials cannot be used
with the CASINO code. Currently only UPF files containing norm-conserving
pseudopotentials can be converted using these utilities.
============
casino2upf.x
============
The first of these is casino2upf.x . This utility takes a given CASINO
tabulated pseudopotential file and one or more awfn.data files specifying
the pseudoatomic wavefunctions to be used in creating the
Kleinman-Bylander projectors. A UPF file containing the projectors and the
local potential is then written to the file name specified in inputpp. Any
errors are communicated to the user via stderr.
Usage:
./casino2upf.x < inputpp
A sample inputpp file for converting a Trail and Needs pseudopotential
would be:
inputpp:
&inputpp
pp_data='pp.data'
upf_file='my_pseudo_potential.UPF'
/
3
awfn.data_s1_2S
awfn.data_p1_2P
awfn.data_d1_2D
Here pp_data specifies the name and location of the file containing the
CASINO pseudopotential. The utility then expects an input card after
&inputpp consisting of the number of awfn.data files supplied (in this
case 3) and then their names. The files are searched sequentially so the
first s wavefunction found will be used for the s projector, first p for
the p projector and so on.
A note on the radial grid
-------------------------
The utility currently performs no interpolation and attempts to use the
same radial grid as the original pseudopotential. It therefore assumes
that the grid will be of the standard form used by Trail and Needs.
If this is not the case the flag tn_grid=.false. can be set in the input
file. The standard logarithmic form, r(i)=exp(xmin + i*dx) / Z is then
assumed. Values for xmin and dx can also be specified in the input file in
the usual way.
If interpolation from a different non-standard grid is required then the
current recommended route is to use the casino2gon utility supplied with
the CASINO distribution. This produces the older GON format that is
(currently) still read by PWscf.
Ghost states
------------
The Kleinman-Bylander form can unfortunately introduce ghost states into
some calculations. If this does occur we recommend that the
pseudopotential is re-converted using a different local channel. The local
channel can be specified in the original CASINO pp.data file and is read
in automatically by casino2upf.x .
===========
up2casino.x
===========
This utility takes a standard UPF pseudopotential from standard input and
writes a CASINO tabulated pseudopotential file to standard output. Any
errors are communicated via stderr.
Usage:
./up2casino.x < pseudo.UPF > pp.data
Care must be taken that the resulting pseudopotential file spec fies the
required local channel. Also this utility should only be used with
norm-conserving pseudopotentials.
espresso-5.1/upftools/vdb2upf.f90 0000644 0001750 0001750 00000002221 12341373034 015042 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM vdb2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in Vanderbilt format
! (formatted) to unified pseudopotential format
!
IMPLICIT NONE
CHARACTER(len=256) filein, fileout
!
!
IF ( trim(filein) == ' ') &
CALL errore ('vdb2upf', 'usage: vdb2upf "file-to-be-converted"', 1)
CALL get_file ( filein )
OPEN(unit=1,file=filein,status='old',form='formatted')
CALL read_vdb(1)
CLOSE (unit=1)
! convert variables read from Vanderbilt format into those needed
! by the upf format - add missing quantities
CALL convert_uspp
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
STOP
END PROGRAM vdb2upf
espresso-5.1/upftools/oldcp2upf.f90 0000644 0001750 0001750 00000014545 12341373034 015404 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM oldcp2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in the old CP90 format
! (without core correction) to unified pseudopotential format
!
IMPLICIT NONE
CHARACTER(len=256) filein, fileout
!
!
CALL get_file ( filein )
OPEN (unit = 1, file = filein, status = 'old', form = 'formatted')
CALL read_oldcp(1)
CLOSE (1)
! convert variables read from old CP90 format into those needed
! by the upf format - add missing quantities
CALL convert_oldcp
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
STOP
20 CALL errore ('oldcp2upf', 'Reading pseudo file name ', 1)
END PROGRAM oldcp2upf
MODULE oldcp
!
! All variables read from old CP90 file format
!
real(8) :: amesh, z, zv
INTEGER :: exfact, lloc, nbeta_, mesh_
real(8) :: wrc1, rc1, wrc2, rc2, rcl(3,3), al(3,3), bl(3,3)
real(8), ALLOCATABLE :: r_(:), vnl(:,:), chi_(:,:)
!
!------------------------------
END MODULE oldcp
!
! ----------------------------------------------------------
SUBROUTINE read_oldcp(iunps)
! ----------------------------------------------------------
!
USE oldcp
IMPLICIT NONE
INTEGER :: iunps
!
real(8), EXTERNAL :: qe_erf
INTEGER :: i, l, j, jj
!
READ(iunps,*, end=10, err=10) z, zv, nbeta_, lloc, exfact
IF (z < 1 .or. z > 100 .or. zv < 1 .or. zv > 25 ) &
CALL errore ('read_oldcp','wrong potential read',1)
READ(iunps,*, end=10, err=10) wrc1, rc1, wrc2, rc2
READ(iunps,*, end=10, err=10) ( ( rcl(i,l), al(i,l), &
bl(i,l), i = 1, 3), l = 1, 3)
READ(iunps,*, end=10, err=10) mesh_, amesh
ALLOCATE(r_(mesh_))
ALLOCATE (chi_(mesh_,nbeta_))
DO l = 1, nbeta_
IF (l > 1) READ(iunps,*, end=10, err=10) mesh_, amesh
DO j = 1, mesh_
READ(iunps,*, end=10, err=10) jj, r_(j), chi_(j,l)
ENDDO
ENDDO
!
! convert analytic to numeric form
!
ALLOCATE (vnl(mesh_,0:nbeta_))
DO l=0,nbeta_
!
! DO NOT USE f90 ARRAY SYNTAX: qe_erf IS NOT AN INTRINSIC FUNCTION!!!
!
DO j=1, mesh_
vnl(j,l)= - (wrc1*qe_erf(sqrt(rc1)*r_(j)) + &
wrc2*qe_erf(sqrt(rc2)*r_(j)) ) * zv/r_(j)
ENDDO
!
DO i=1,3
vnl(:,l)= vnl(:,l)+ (al(i,l+1)+ bl(i,l+1)*r_(:)**2) * &
exp(-rcl(i,l+1)*r_(:)**2)
ENDDO
ENDDO
RETURN
10 CALL errore('read_oldcp','error in reading file',1)
END SUBROUTINE read_oldcp
! ----------------------------------------------------------
SUBROUTINE convert_oldcp
! ----------------------------------------------------------
!
USE oldcp
USE upf
IMPLICIT NONE
real(8), PARAMETER :: rmax = 10.0d0
real(8), ALLOCATABLE :: aux(:)
real(8) :: vll
CHARACTER (len=20):: dft
CHARACTER (len=2), EXTERNAL :: atom_name
INTEGER :: kkbeta
INTEGER :: l, i, ir, iv
!
WRITE(generated, '("Generated using unknown code")')
WRITE(date_author,'("Author: unknown Generation date: as well")')
comment = 'Info: automatically converted from old CP90 format'
! reasonable assumption
IF (z > 18) THEN
rel = 1
ELSE
rel = 0
ENDIF
rcloc = 0.0d0
nwfs = nbeta_
ALLOCATE( els(nwfs), oc(nwfs), epseu(nwfs))
ALLOCATE(lchi(nwfs), nns(nwfs) )
ALLOCATE(rcut (nwfs), rcutus (nwfs))
DO i=1, nwfs
PRINT '("Wavefunction # ",i1,": label, occupancy > ",$)', i
READ (5,*) els(i), oc(i)
nns (i) = 0
lchi(i) = i-1
rcut(i) = 0.0d0
rcutus(i)= 0.0d0
epseu(i) = 0.0d0
ENDDO
psd = atom_name (nint(z))
pseudotype = 'NC'
nlcc = .false.
zp = nint(zv)
etotps =0.0d0
ecutrho=0.0d0
ecutwfc=0.0d0
lmax = nbeta_ - 1
nbeta = nbeta_
mesh = mesh_
ntwfc = nwfs
ALLOCATE( elsw(ntwfc), ocw(ntwfc), lchiw(ntwfc) )
DO i=1, nwfs
lchiw(i) = lchi(i)
ocw(i) = oc(i)
elsw(i) = els(i)
ENDDO
!
IF ( exfact==0) THEN
iexch=1; icorr=1; igcx=0; igcc=0 ! Perdew-Zunger
ELSEIF ( exfact==1) THEN
iexch=1; icorr=3; igcx=1; igcc=3 ! Becke-Lee-Yang-Parr
ELSEIF ( exfact==2) THEN
iexch=1; icorr=1; igcx=1; igcc=0 ! Becke88 exchange
ELSEIF (exfact==-5.or.exfact==3) THEN
iexch=1; icorr=1; igcx=1; igcc=1 ! Becke88-Perdew 86
ELSEIF (exfact==-6.or.exfact==4) THEN
iexch=1; icorr=4; igcx=2; igcc=2 ! Perdew-Wang 91
ELSEIF (exfact== 5) THEN
iexch=1; icorr=4; igcx=3; igcc=4 ! Perdew-Becke-Erkerhof
ELSE
CALL errore('convert','Wrong xc in pseudopotential',1)
ENDIF
ALLOCATE(rab(mesh))
ALLOCATE( r(mesh))
r = r_
rab = r * log( amesh )
!
! convert analytic to numeric form
!
!
ALLOCATE (vloc0(mesh))
! the factor 2 converts from Hartree to Rydberg
vloc0(:) = vnl(:,lloc)*2.d0
IF (nbeta > 0) THEN
ALLOCATE(ikk2(nbeta), lll(nbeta))
kkbeta=mesh
DO ir = 1,mesh
IF ( r(ir) > rmax ) THEN
kkbeta=ir
exit
ENDIF
ENDDO
ikk2(:) = kkbeta
ALLOCATE(aux(kkbeta))
ALLOCATE(betar(mesh,nbeta))
ALLOCATE(qfunc(mesh,nbeta,nbeta))
ALLOCATE(dion(nbeta,nbeta))
ALLOCATE(qqq (nbeta,nbeta))
qfunc(:,:,:)=0.0d0
dion(:,:) =0.d0
qqq(:,:) =0.d0
iv=0
DO i=1,nwfs
l=lchi(i)
IF (l/=lloc) THEN
iv=iv+1
lll(iv)=l
DO ir=1,kkbeta
! the factor 2 converts from Hartree to Rydberg
betar(ir,iv) = 2.d0 * chi_(ir,l+1) * &
( vnl(ir,l) - vnl(ir,lloc) )
aux(ir) = chi_(ir,l+1) * betar(ir,iv)
ENDDO
CALL simpson(kkbeta,aux,rab,vll)
dion(iv,iv) = 1.0d0/vll
ENDIF
ENDDO
ENDIF
ALLOCATE (rho_at(mesh))
rho_at = 0.d0
DO i=1,nwfs
rho_at(:) = rho_at(:) + ocw(i) * chi_(:,i) ** 2
ENDDO
ALLOCATE (chi(mesh,ntwfc))
chi = chi_
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully converted'
! ----------------------------------------------------------
RETURN
END SUBROUTINE convert_oldcp
espresso-5.1/upftools/cpmd2upf.f90 0000644 0001750 0001750 00000054412 12341373034 015223 0 ustar mba mba !
! Copyright (C) 2001-2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM cpmd2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in the CPMD format, TYPE:
! NORMCONSERVING [ NUMERIC, LOGARITHMIC, CAR ], single radial grid
! to unified pseudopotential format (v.2)
!
USE pseudo_types, ONLY : pseudo_upf, nullify_pseudo_upf, &
deallocate_pseudo_upf
USE write_upf_v2_module, ONLY : write_upf_v2
!
IMPLICIT NONE
TYPE(pseudo_upf) :: upf
CHARACTER(len=256) filein, fileout
INTEGER :: ios
!
IF ( trim(filein) == ' ') &
CALL errore ('cpmd2upf', 'usage: cpmd2upf "file-to-be-converted"', 1)
CALL get_file ( filein )
OPEN ( unit=1, file=filein, status = 'old', form='formatted', iostat=ios )
IF ( ios /= 0) CALL errore ('cpmd2upf', 'file: '//trim(filein)//' not found', 2)
!
CALL read_cpmd(1)
!
CLOSE (unit=1)
!
! convert variables read from CPMD format into those needed
! by the upf format - add missing quantities
!
CALL nullify_pseudo_upf ( upf )
!
CALL convert_cpmd (upf)
!
! write to file
!
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
!
CALL write_upf_v2 (2, upf )
!
CLOSE (unit=2)
CALL deallocate_pseudo_upf ( upf )
! ----------------------------------------------------------
WRITE (6,"('Pseudopotential successfully written')")
WRITE (6,"('Please review the content of the PP_INFO fields')")
WRITE (6,"('*** Please TEST BEFORE USING !!! ***')")
! ----------------------------------------------------------
!
STOP
END PROGRAM cpmd2upf
MODULE cpmd
!
! All variables read from CPMD file format
!
CHARACTER (len=80) title
!
INTEGER :: ixc, pstype = 0
real(8) :: alphaxc
REAL(8) :: z, zv
! Grid variables
INTEGER :: mesh
real(8) :: amesh, rmax, xmin
real(8), ALLOCATABLE :: r(:)
! PP variables
INTEGER, PARAMETER :: lmaxx=3
INTEGER ::lmax, nwfc=0
! Car PP variables
real(8) :: alphaloc, alpha(0:lmaxx), a(0:lmaxx), b(0:lmaxx)
! Goedecker PP variables
INTEGER, PARAMETER :: ncmax=4, nlmax=3
INTEGER :: nc, nl(0:lmaxx)
real(8) :: rc, rl(0:lmaxx), c(ncmax), h(0:lmaxx, nlmax*(nlmax+1)/2 )
! Numeric PP variables
real(8), ALLOCATABLE :: vnl(:,:)
real(8), ALLOCATABLE :: chi(:,:)
! Core correction variables
LOGICAL :: nlcc=.false.
real(8), ALLOCATABLE :: rho_atc(:)
! Variables used for reading and for checks
INTEGER :: maxinfo, info_lines
PARAMETER (maxinfo = 100)
CHARACTER (len=80), ALLOCATABLE :: info_sect(:)
!------------------------------
END MODULE cpmd
!
! ----------------------------------------------------------
SUBROUTINE read_cpmd(iunps)
! ----------------------------------------------------------
!
USE cpmd
IMPLICIT NONE
INTEGER :: iunps
!
INTEGER :: found = 0, closed = 0, unknown = 0
INTEGER :: i, l, dum, ios
CHARACTER (len=256) line
CHARACTER (len=4) token
real (8) :: amesh_, vnl0(0:3)
LOGICAL :: grid_read = .false., wfc_read=.false.
LOGICAL, EXTERNAL :: matches
INTEGER, EXTERNAL :: locate
REAL(8), EXTERNAL :: qe_erf
!
info_lines = 0
10 READ (iunps,'(A)',end=20,err=20) line
IF (matches ("&ATOM", trim(line)) ) THEN
found = found + 1
! Z
READ (iunps,'(a)',end=200,err=200) line
l = len_trim(line)
i = locate('=',line)
READ (line(i+1:l),*) z
! Zv
READ (iunps,'(a)',end=200,err=200) line
l = len_trim(line)
i = locate('=',line)
READ (line(i+1:l),*) zv
! XC
READ (iunps,'(a)',end=200,err=200) line
l = len_trim(line)
i = locate('=',line)
READ (line(i+1:l),*) ixc, alphaxc
! TYPE
READ (iunps,'(a)',end=200,err=200) line
IF ( matches("NORMCONSERVING",line) ) THEN
IF ( matches("NUMERIC",line) .or. matches("LOGARITHMIC",line) ) THEN
pstype = 1
ELSEIF ( matches("CAR",line) ) THEN
pstype = 2
ELSEIF ( matches("GOEDECKER",line) ) THEN
pstype = 3
ENDIF
ENDIF
IF (pstype == 0 ) CALL errore('read_cpmd','unknown type: '//line,1)
ELSEIF (matches ("&INFO", trim(line)) ) THEN
found = found + 1
! read (iunps,'(a)') title
! store info section for later perusal
ALLOCATE (info_sect(maxinfo))
DO i=1,maxinfo
READ (iunps,'(a)',end=20,err=20) title
IF (matches ("&END", trim(title)) ) THEN
closed = closed + 1
GOTO 10
ELSE
info_sect(i) = trim(title)
info_lines = i
ENDIF
ENDDO
ELSEIF (matches ("&POTENTIAL", trim(line)) ) THEN
found = found + 1
READ (iunps,'(a)') line
IF ( pstype == 1 ) THEN
!
! NORMCONSERVING NUMERIC
!
READ (line,*,iostat=ios) mesh, amesh_
IF ( ios /= 0) THEN
READ (line,*,iostat=ios) mesh
amesh_ = -1.0d0
ENDIF
IF ( .not. grid_read ) ALLOCATE (r(mesh))
!
! determine the number of angular momenta
!
READ (iunps, '(a)') line
ios = 1
lmax= 4
DO WHILE (ios /= 0)
lmax = lmax - 1
READ(line,*,iostat=ios) r(1),(vnl0(l),l=0,lmax)
ENDDO
ALLOCATE (vnl(mesh,0:lmax))
vnl(1,0:lmax) = vnl0(0:lmax)
DO i=2,mesh
READ(iunps, *) r(i),(vnl(i,l),l=0,lmax)
ENDDO
IF ( .not.grid_read ) THEN
CALL check_radial_grid ( amesh_, mesh, r, amesh )
grid_read = .true.
ENDIF
ELSEIF ( pstype == 2 ) THEN
!
! NORMCONSERVING CAR
!
READ(iunps, *) alphaloc
! convert r_c's written in file to alpha's: alpha = 1/r_c^2
alphaloc = 1.d0/alphaloc**2
DO lmax=-1,2
READ(iunps, '(A)') line
IF (matches ("&END", trim(line)) ) THEN
closed = closed + 1
exit
ENDIF
READ(line, *) alpha(lmax+1), a(lmax+1), b(lmax+1)
alpha(lmax+1) = 1.d0/alpha(lmax+1)**2
ENDDO
ELSEIF ( pstype == 3 ) THEN
!
! NORMCONSERVING GOEDECKER
!
c(:) = 0.d0
rl(:) = 0.d0
nl(:) = 0
h(:,:) = 0.d0
READ(iunps, *) lmax
lmax = lmax - 1
IF ( lmax > lmaxx ) &
CALL errore('read_cpmd','incorrect parameter read',1)
READ(iunps, *) rc
READ(iunps, '(A)') line
READ(line, *) nc
IF ( nc > ncmax ) &
CALL errore('read_cpmd','incorrect parameter read',2)
! I am not sure if it is possible to use nc in the same line
! where it is read. Just in case, better to read twice
READ(line, *) dum, (c(i), i=1,nc)
DO l=0,lmax+1
READ(iunps, '(A)') line
IF ( matches ("&END", trim(line)) ) THEN
closed = closed + 1
exit
ENDIF
READ(line, *) rl(l), nl(l)
IF ( nl(l) > nlmax ) &
CALL errore('read_cpmd','incorrect parameter read',3)
IF ( nl(l) > 0 ) &
READ(line, *) rl(l), dum, ( h(l,i), i=1,nl(l)*(nl(l)+1)/2)
ENDDO
ENDIF
ELSEIF (matches ("&WAVEFUNCTION", trim(line)) ) THEN
wfc_read=.true.
found = found + 1
READ (iunps,'(A)') line
READ (line,*,iostat=ios) mesh, amesh_
IF ( ios /= 0) THEN
READ (line,*,iostat=ios) mesh
amesh_ = -1.0d0
ENDIF
IF ( .not. grid_read ) ALLOCATE(r(mesh))
! find number of atomic wavefunctions
READ (iunps,'(A)') line
DO nwfc = lmax+1,1,-1
READ(line,*,iostat=ios) r(1),(vnl0(l),l=0,nwfc-1)
IF ( ios == 0 ) exit
ENDDO
IF ( ios /= 0 ) &
CALL errore('read_cpmd','at least one atomic wvfct should be present',1)
ALLOCATE(chi(mesh,nwfc))
chi(1,1:nwfc) = vnl0(0:nwfc-1)
DO i=2,mesh
READ(iunps, *) r(i),(chi(i,l),l=1,nwfc)
ENDDO
IF ( .not.grid_read ) THEN
CALL check_radial_grid ( amesh_, mesh, r, amesh )
grid_read = .true.
ENDIF
ELSEIF (matches ("&NLCC", trim(line)) ) THEN
found = found + 1
READ (iunps, '(a)') line
READ(iunps, *) mesh
nlcc = ( mesh > 0 )
IF (nlcc) THEN
IF ( .not. matches ("NUMERIC", trim(line)) ) &
CALL errore('read_cpmd',' only NUMERIC core-correction supported',1)
ALLOCATE (rho_atc(mesh))
READ(iunps, * ) (r(i), rho_atc(i), i=1,mesh)
ENDIF
ELSEIF (matches ("&ATDENS", trim(line)) ) THEN
! skip over &ATDENS section, add others here, if there are more.
DO WHILE(.not. matches("&END", trim(line)))
READ (iunps,'(a)') line
ENDDO
ELSEIF (matches ("&END", trim(line)) ) THEN
closed = closed + 1
ELSE
PRINT*, 'line ignored: ', line
unknown = unknown + 1
ENDIF
GOTO 10
20 CONTINUE
IF ( pstype /= 3 ) THEN
IF (nlcc .and. found /= 5 .or. .not.nlcc .and. found /= 4) &
CALL errore('read_cpmd','some &FIELD card missing',found)
ELSE
IF (found /= 3) &
CALL errore('read_cpmd','some &FIELD card missing',found)
ENDIF
IF (closed /= found) &
CALL errore('read_cpmd','some &END card missing',closed)
IF (unknown /= 0 ) PRINT '("WARNING: ",i3," cards not read")', unknown
!
IF ( .not. grid_read ) THEN
xmin = -7.0d0
amesh=0.0125d0
rmax =100.0d0
PRINT '("A radial grid must be provided. We use the following one:")'
PRINT '("r_i = e^{xmin+(i-1)*dx}/Z, i=1,mesh, with parameters:")'
PRINT '("Z=",f6.2,", xmin=",f6.2," dx=",f8.4," rmax=",f6.1)', &
z, xmin, amesh, rmax
mesh = 1 + (log(z*rmax)-xmin)/amesh
mesh = (mesh/2)*2+1 ! mesh is odd (for historical reasons?)
ALLOCATE (r(mesh))
DO i=1, mesh
r(i) = exp (xmin+(i-1)*amesh)/z
ENDDO
PRINT '(I4," grid points, rmax=",f8.4)', mesh, r(mesh)
grid_read = .true.
ENDIF
rmax = r(mesh)
xmin = log(z*r(1))
!
IF ( .not. wfc_read ) PRINT '("Notice: atomic wfcs not found")'
!
IF ( pstype == 2 ) THEN
ALLOCATE (vnl(mesh,0:lmax))
DO l=0, lmax
DO i=1, mesh
vnl(i,l) = ( a(l) + b(l)*r(i)**2 ) * exp (-alpha(l)*r(i)**2) - &
zv * qe_erf (sqrt(alphaloc)*r(i))/r(i)
ENDDO
ENDDO
ENDIF
RETURN
200 CALL errore('read_cpmd','error in reading file',1)
END SUBROUTINE read_cpmd
! ----------------------------------------------------------
SUBROUTINE convert_cpmd(upf)
! ----------------------------------------------------------
!
USE cpmd
USE pseudo_types, ONLY : pseudo_upf
USE constants, ONLY : e2
!
IMPLICIT NONE
!
TYPE(pseudo_upf) :: upf
!
REAL(8), ALLOCATABLE :: aux(:)
REAL(8) :: x, x2, vll, rcloc, fac
REAL(8), EXTERNAL :: mygamma, qe_erf
CHARACTER (len=20):: dft
CHARACTER (len=2):: label
CHARACTER (len=1):: spdf(0:3) = ['S','P','D','F']
CHARACTER (len=2), EXTERNAL :: atom_name
INTEGER :: lloc, my_lmax, l, i, j, ij, ir, iv, jv
!
! NOTE: many CPMD pseudopotentials created with the 'Hamann' code
! from Juerg Hutter's homepage have additional (bogus) entries for
! pseudo-potential and wavefunction. In the 'report' they have
! the same rc and energy eigenvalue than the previous angular momentum.
! we need to be able to ignore that part or the resulting UPF file
! will be useless. so we first print the info section and ask
! for the LMAX to really use. AK 2005/03/30.
!
DO i=1,info_lines
PRINT '(A)', info_sect(i)
ENDDO
IF ( pstype == 3 ) THEN
! not actually used, except by write_upf to write a meaningful message
lloc = -3
rcloc=0.0
ELSE
PRINT '("max L to use ( <= ",I1," ) > ",$)', lmax
READ (5,*) my_lmax
IF ((my_lmax <= lmax) .and. (my_lmax >= 0)) lmax = my_lmax
PRINT '("local L ( <= ",I1," ), Rc for local pot (au) > ",$)', lmax
READ (5,*) lloc, rcloc
ENDIF
!
IF ( pstype == 3 ) THEN
upf%generated= "Generated in analytical, separable form"
upf%author = "Goedecker/Hartwigsen/Hutter/Teter"
upf%date = "Phys.Rev.B58, 3641 (1998); B54, 1703 (1996)"
ELSE
upf%generated= "Generated using unknown code"
upf%author = "unknown"
upf%date = "unknown"
ENDIF
upf%nv = "2.0.1"
upf%comment = "Info: automatically converted from CPMD format"
upf%psd = atom_name ( nint(z) )
! reasonable assumption
IF (z > 18) THEN
upf%rel = 'no'
ELSE
upf%rel = 'scalar'
ENDIF
IF ( pstype == 3 ) THEN
upf%typ = 'NC'
ELSE
upf%typ = 'SL'
ENDIF
upf%tvanp = .false.
upf%tpawp = .false.
upf%tcoulombp=.false.
upf%nlcc = nlcc
!
IF (ixc==900) THEN
PRINT '("Pade approx. not implemented! assuming Perdew-Zunger LDA")'
upf%dft='SLA-PZ-NOGX-NOGC'
ELSEIF (ixc==1100) THEN
upf%dft='SLA-PZ-NOGX-NOGC'
ELSEIF (ixc==1111) THEN
upf%dft='SLA-PZ-B86-P88'
ELSEIF (ixc==1134 .or. ixc==1434) THEN
upf%dft='SLA-PW-PBX-PBC'
ELSEIF (ixc==1134) THEN
upf%dft='revPBE'
ELSEIF (ixc==1197) THEN
upf%dft='PBESOL'
ELSEIF (ixc==1312) THEN
upf%dft='BLYP'
ELSEIF (ixc==362) THEN
upf%dft='OLYP'
ELSEIF (ixc==1372) THEN
upf%dft='XLYP'
ELSEIF (ixc==55) THEN
upf%dft='HCTH'
ELSE
PRINT '("Unknown DFT ixc=",i4,". Please provide a DFT name > ",$)', ixc
READ *, upf%dft
ENDIF
PRINT '("Assuming DFT: ",A," . Please check this is what you want")', &
trim(upf%dft)
!
upf%zp = zv
upf%etotps =0.0d0
upf%ecutrho=0.0d0
upf%ecutwfc=0.0d0
IF ( lmax == lloc) THEN
upf%lmax = lmax-1
ELSE
upf%lmax = lmax
ENDIF
upf%lloc = lloc
upf%lmax_rho = 0
upf%nwfc = nwfc
!
ALLOCATE( upf%els(upf%nwfc) )
ALLOCATE( upf%oc(upf%nwfc) )
ALLOCATE( upf%epseu(upf%nwfc) )
ALLOCATE( upf%lchi(upf%nwfc) )
ALLOCATE( upf%nchi(upf%nwfc) )
ALLOCATE( upf%rcut_chi (upf%nwfc) )
ALLOCATE( upf%rcutus_chi(upf%nwfc) )
DO i=1, upf%nwfc
10 PRINT '("Wavefunction # ",i1,": label (e.g. 4s), occupancy > ",$)', i
READ (5,*) label, upf%oc(i)
READ (label(1:1),*, err=10) l
upf%els(i) = label
upf%nchi(i) = l
IF ( label(2:2) == 's' .or. label(2:2) == 'S') THEN
l=0
ELSEIF ( label(2:2) == 'p' .or. label(2:2) == 'P') THEN
l=1
ELSEIF ( label(2:2) == 'd' .or. label(2:2) == 'D') THEN
l=2
ELSEIF ( label(2:2) == 'f' .or. label(2:2) == 'F') THEN
l=3
ELSE
l=i-1
ENDIF
upf%lchi(i) = l
upf%rcut_chi(i) = 0.0d0
upf%rcutus_chi(i)= 0.0d0
upf%epseu(i) = 0.0d0
ENDDO
upf%mesh = mesh
upf%dx = amesh
upf%rmax = rmax
upf%xmin = xmin
upf%zmesh= z
ALLOCATE(upf%rab(upf%mesh))
ALLOCATE(upf%r(upf%mesh))
upf%r(:) = r(1:upf%mesh)
upf%rab(:)=upf%r(:)*amesh
ALLOCATE (upf%rho_atc(upf%mesh))
IF (upf%nlcc) upf%rho_atc(:) = rho_atc(1:upf%mesh)
upf%rcloc = rcloc
ALLOCATE (upf%vloc(upf%mesh))
!
! the factor e2=2 converts from Hartree to Rydberg
!
IF ( upf%typ == "SL" ) THEN
upf%vloc(:) = vnl(1:upf%mesh,upf%lloc)*e2
ALLOCATE(upf%vnl(upf%mesh,0:upf%lmax,1))
upf%vnl(:,:,1) = vnl(1:upf%mesh,0:upf%lmax)*e2
upf%nbeta= lmax
ELSE
DO i=1,upf%mesh
x = upf%r(i)/rc
x2=x**2
upf%vloc(i) = e2 * ( -upf%zp*qe_erf(x/sqrt(2.d0))/upf%r(i) + &
exp ( -0.5d0*x2 ) * (c(1) + x2*( c(2) + x2*( c(3) + x2*c(4) ) ) ) )
ENDDO
upf%nbeta=0
DO l=0,upf%lmax
upf%nbeta = upf%nbeta + nl(l)
ENDDO
ENDIF
IF (upf%nbeta > 0) THEN
ALLOCATE(upf%els_beta(upf%nbeta) )
ALLOCATE(upf%lll(upf%nbeta))
ALLOCATE(upf%kbeta(upf%nbeta))
IF ( pstype == 3 ) THEN
upf%kbeta(:) = upf%mesh
ELSE
iv=0 ! counter on beta functions
DO i=1,upf%nwfc
l=upf%lchi(i)
IF (l/=lloc) THEN
iv=iv+1
upf%kbeta(iv)=upf%mesh
DO ir = upf%mesh,1,-1
IF ( abs ( vnl(ir,l) - vnl(ir,lloc) ) > 1.0E-6 ) THEN
! include points up to the last with nonzero value
upf%kbeta(iv)=ir+1
exit
ENDIF
ENDDO
ENDIF
ENDDO
! the number of points used in the evaluation of integrals
! should be even (for simpson integration)
DO i=1,upf%nbeta
IF ( mod (upf%kbeta(i),2) == 0 ) upf%kbeta(i)=upf%kbeta(i)+1
upf%kbeta(i)=MIN(upf%mesh,upf%kbeta(i))
ENDDO
upf%kkbeta = maxval(upf%kbeta(:))
ENDIF
ALLOCATE(upf%beta(upf%mesh,upf%nbeta))
ALLOCATE(upf%dion(upf%nbeta,upf%nbeta))
upf%beta(:,:) =0.d0
upf%dion(:,:) =0.d0
ALLOCATE(upf%rcut (upf%nbeta))
ALLOCATE(upf%rcutus(upf%nbeta))
IF ( pstype == 3 ) THEN
iv=0 ! counter on beta functions
DO l=0,upf%lmax
ij = 0
DO i=1, nl(l)
iv = iv+1
upf%lll(iv)=l
WRITE (upf%els_beta(iv), '(I1,A1)' ) i, spdf(l)
DO j=i, nl(l)
jv = iv+j-i
ij=ij+1
upf%dion(iv,jv) = h(l,ij)/e2
IF ( j > i ) upf%dion(jv,iv) = upf%dion(iv,jv)
ENDDO
fac= sqrt(2d0*rl(l)) / ( rl(l)**(l+2*i) * sqrt(mygamma(l+2*i)) )
DO ir=1,upf%mesh
x2 = (upf%r(ir)/rl(l))**2
upf%beta(ir,iv) = upf%r(ir)**(l+2*(i-1)) * &
exp ( -0.5d0*x2 ) * fac * e2
! ...remember: the beta functions in the UPF format
! ...have to be multiplied by a factor r !!!
upf%beta(ir,iv) = upf%beta(ir,iv)*upf%r(ir)
!
ENDDO
! look for index kbeta such that v(i)=0 if i>kbeta
DO ir=upf%mesh,1,-1
IF ( abs(upf%beta(ir,iv)) > 1.D-12 ) exit
ENDDO
IF ( ir < 2 ) THEN
CALL errore('cpmd2upf','zero beta function?!?',iv)
ELSEIF ( mod(ir,2) /= 0 ) THEN
! even index
upf%kbeta(iv) = ir
ELSEIF ( ir < upf%mesh .and. mod(ir,2) == 0 ) THEN
! odd index
upf%kbeta(iv) = ir+1
ELSE
upf%kbeta(iv) = upf%mesh
ENDIF
! not really the same thing as rc in PP generation
upf%rcut (iv) = upf%r(upf%kbeta(iv))
upf%rcutus(iv) = 0.0
ENDDO
ENDDO
upf%kkbeta = maxval(upf%kbeta(:))
ELSE
ALLOCATE(aux(upf%kkbeta))
iv=0 ! counter on beta functions
DO i=1,upf%nwfc
l=upf%lchi(i)
IF (l/=lloc) THEN
iv=iv+1
upf%lll(iv)=l
upf%els_beta(iv)=upf%els(i)
DO ir=1,upf%kbeta(iv)
! the factor e2 converts from Hartree to Rydberg
upf%beta(ir,iv) = e2 * chi(ir,l+1) * &
( vnl(ir,l) - vnl(ir,lloc) )
aux(ir) = chi(ir,l+1) * upf%beta(ir,iv)
ENDDO
upf%rcut (iv) = upf%r(upf%kbeta(iv))
upf%rcutus(iv) = 0.0
CALL simpson(upf%kbeta(iv),aux,upf%rab,vll)
upf%dion(iv,iv) = 1.0d0/vll
ENDIF
ENDDO
DEALLOCATE(aux)
ENDIF
ELSE
! prevents funny errors when writing file
ALLOCATE(upf%dion(upf%nbeta,upf%nbeta))
ENDIF
ALLOCATE (upf%chi(upf%mesh,upf%nwfc))
upf%chi(:,:) = chi(1:upf%mesh,1:upf%nwfc)
ALLOCATE (upf%rho_at(upf%mesh))
upf%rho_at(:) = 0.d0
DO i=1,upf%nwfc
upf%rho_at(:) = upf%rho_at(:) + upf%oc(i) * upf%chi(:,i) ** 2
ENDDO
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully converted'
! ----------------------------------------------------------
RETURN
END SUBROUTINE convert_cpmd
!
! ------------------------------------------------------------------
SUBROUTINE check_radial_grid ( amesh_, mesh, r, amesh )
! ------------------------------------------------------------------
!
IMPLICIT NONE
INTEGER, INTENT (in) :: mesh
REAL(8), INTENT (in) :: amesh_, r(mesh)
REAL(8), INTENT (out) :: amesh
INTEGER :: i
!
! get amesh if not available directly, check its value otherwise
PRINT "('Radial grid r(i) has ',i4,' points')", mesh
PRINT "('Assuming log radial grid: r(i)=exp[(i-1)*amesh]*r(1), with:')"
IF (amesh_ < 0.0d0) THEN
amesh = log (r(mesh)/r(1))/(mesh-1)
PRINT "('amesh = log (r(mesh)/r(1))/(mesh-1) = ',f10.6)",amesh
ELSE
! not clear whether the value of amesh read from file
! matches the above definition, or if it is exp(amesh) ...
amesh = log (r(mesh)/r(1))/(mesh-1)
IF ( abs ( amesh - amesh_ ) > 1.0d-5 ) THEN
IF ( abs ( amesh - exp(amesh_) ) < 1.0d-5 ) THEN
amesh = log(amesh_)
PRINT "('amesh = log (value read from file) = ',f10.6)",amesh
ELSE
CALL errore ('cpmd2upf', 'unknown real-space grid',2)
ENDIF
ELSE
amesh = amesh_
PRINT "('amesh = value read from file = ',f10.6)",amesh
ENDIF
ENDIF
! check if the grid is what we expect
DO i=2,mesh
IF ( abs(r(i) - exp((i-1)*amesh)*r(1)) > 1.0d-5) THEN
PRINT "('grid point ',i4,': found ',f10.6,', expected ',f10.6)",&
i, r(i), exp((i-1)*amesh)*r(1)
CALL errore ('cpmd2upf', 'unknown real-space grid',1)
ENDIF
ENDDO
RETURN
END
! ------------------------------------------------------------------
REAL(8) FUNCTION mygamma ( n )
!------------------------------------------------------------------
!
! mygamma(n) = \Gamma(n-1/2) = sqrt(pi)*(2n-3)!!/2**(n-1)
!
USE constants, ONLY : pi
IMPLICIT NONE
INTEGER, INTENT(in) :: n
!
REAL(8) :: x
INTEGER, EXTERNAL :: semifact
!
IF ( n < 2 ) CALL errore('mygamma','unexpected input argument',1)
mygamma = sqrt(pi) * semifact(2*n-3) / 2.d0**(n-1)
!
RETURN
END FUNCTION mygamma
! ------------------------------------------------------------------
INTEGER FUNCTION locate(onechar,string)
! ------------------------------------------------------------------
!
CHARACTER(len=1) :: onechar
CHARACTER(len=*) :: string
!
INTEGER:: i
!
DO i=1,len_trim(string)
IF (string(i:i) == "=") THEN
locate = i
RETURN
ENDIF
ENDDO
locate = 0
RETURN
END FUNCTION locate
espresso-5.1/upftools/casino2upf.f90 0000644 0001750 0001750 00000005275 12341373034 015557 0 ustar mba mba !
! Copyright (C) 2008 Simon Binnie
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM casino2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in CASINO tabulated
! format to unified pseudopotential format
USE casino_pp
USE write_upf_v2_module, ONLY : write_upf_v2
USE pseudo_types, ONLY : nullify_pseudo_upf, deallocate_pseudo_upf, &
pseudo_upf
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
CHARACTER(len=256) :: pp_data
CHARACTER(len=256) :: upf_file
CHARACTER(len=256), ALLOCATABLE:: wavefile(:)
INTEGER, ALLOCATABLE :: waveunit(:)
INTEGER nofiles, i, ios, pp_unit
TYPE(pseudo_upf) :: upf_out
NAMELIST / inputpp / &
pp_data, & !CASINO pp filename
upf_file, & !output file
tn_grid, & !.true. if Trail and Needs grid is used
tn_prefac, &
xmin, & !xmin for standard QE grid
dx !dx for Trail and Needs and standard QE
!grid
pp_data= 'pp.data'
upf_file= 'out.UPF'
CALL nullify_pseudo_upf( upf_out )
WRITE(0,*) 'CASINO2UPF Converter'
READ(*,inputpp,iostat=ios)
READ(*,*,iostat=ios) nofiles
ALLOCATE(wavefile(nofiles), waveunit(nofiles))
!Now read in the awfn file names and open the files
DO i=1,nofiles
READ(*,*,iostat=ios) wavefile(:)
waveunit(i)=find_free_unit()
OPEN(unit=waveunit(i),file=trim(wavefile(i)),&
status='old',form='formatted', iostat=ios)
IF (ios /= 0 ) THEN
CALL errore ('casino2upf', 'cannot read file', trim(wavefile(i)))
ENDIF
ENDDO
pp_unit=find_free_unit()
OPEN(unit=pp_unit,file=trim(pp_data),status='old',form='formatted', iostat=ios)
IF (ios /= 0 ) THEN
CALL errore ('casino2upf', 'cannot read file', trim(wavefile(i)))
ENDIF
CALL read_casino(pp_unit,nofiles, waveunit)
CLOSE (unit=pp_unit)
DO i=1,nofiles
CLOSE (waveunit(i))
ENDDO
DEALLOCATE( wavefile, waveunit )
! convert variables read from CASINO format into those needed
! by the upf format - add missing quantities
CALL convert_casino(upf_out)
PRINT '(''Output PP file in UPF format : '',a)', upf_file
OPEN(unit=2,file=upf_file,status='unknown',form='formatted')
CALL write_upf_v2(u=2,upf=upf_out)
CLOSE(unit=2,status='keep')
CALL deallocate_pseudo_upf( upf_out )
STOP
END PROGRAM casino2upf
espresso-5.1/upftools/casino_pp.f90 0000644 0001750 0001750 00000041532 12341373034 015455 0 ustar mba mba
MODULE casino_pp
!
! All variables read from CASINO file format
!
! trailing underscore means that a variable with the same name
! is used in module 'upf' containing variables to be written
!
USE kinds, ONLY : dp
CHARACTER(len=20) :: dft_
CHARACTER(len=2) :: psd_
REAL(dp) :: zp_
INTEGER nlc, nnl, lmax_, lloc, nchi, rel_
LOGICAL :: numeric, bhstype, nlcc_
CHARACTER(len=2), ALLOCATABLE :: els_(:)
REAL(dp) :: zmesh
REAL(dp) :: xmin = -7.0_dp
REAL(dp) :: dx = 20.0_dp/1500.0_dp
REAL(dp) :: tn_prefac = 0.75E-6_dp
LOGICAL :: tn_grid = .true.
REAL(dp), ALLOCATABLE:: r_(:)
INTEGER :: mesh_
REAL(dp), ALLOCATABLE:: vnl(:,:)
INTEGER, ALLOCATABLE:: lchi_(:), nns_(:)
REAL(dp), ALLOCATABLE:: chi_(:,:), oc_(:)
CONTAINS
!
! ----------------------------------------------------------
SUBROUTINE read_casino(iunps,nofiles, waveunit)
! ----------------------------------------------------------
!
! Reads in a CASINO tabulated pp file and it's associated
! awfn files. Some basic processing such as removing the
! r factors from the potentials is also performed.
USE kinds, ONLY : dp
IMPLICIT NONE
TYPE :: wavfun_list
INTEGER :: occ,eup,edwn, nquant, lquant
CHARACTER(len=2) :: label
#ifdef __STD_F95
REAL(dp), POINTER :: wavefunc(:)
#else
REAL(dp), ALLOCATABLE :: wavefunc(:)
#endif
TYPE (wavfun_list), POINTER :: p
END TYPE wavfun_list
TYPE :: channel_list
INTEGER :: lquant
#ifdef __STD_F95
REAL(dp), POINTER :: channel(:)
#else
REAL(dp), ALLOCATABLE :: channel(:)
#endif
TYPE (channel_list), POINTER :: p
END TYPE channel_list
TYPE (channel_list), POINTER :: phead
TYPE (channel_list), POINTER :: pptr
TYPE (channel_list), POINTER :: ptail
TYPE (wavfun_list), POINTER :: mhead
TYPE (wavfun_list), POINTER :: mptr
TYPE (wavfun_list), POINTER :: mtail
INTEGER :: iunps, nofiles, ios
!
LOGICAL :: groundstate, found
CHARACTER(len=2) :: label, rellab
INTEGER :: l, i, ir, nb, gsorbs, j,k,m,tmp, lquant, orbs, nquant
INTEGER, ALLOCATABLE :: gs(:,:)
INTEGER, INTENT(in) :: waveunit(nofiles)
NULLIFY ( mhead, mptr, mtail )
dft_ = 'HF' !Hardcoded at the moment should eventually be HF anyway
nlc = 0 !These two values are always 0 for numeric pps
nnl = 0 !so lets just hard code them
nlcc_ = .false. !Again these two are alwas false for CASINO pps
bhstype = .false.
READ(iunps,'(a2,35x,a2)') rellab, psd_
READ(iunps,*)
IF ( rellab == 'DF' ) THEN
rel_=1
ELSE
rel_=0
ENDIF
READ(iunps,*) zmesh,zp_ !Here we are reading zmesh (atomic #) and
DO i=1,3 !zp_ (pseudo charge)
READ(iunps,*)
ENDDO
READ(iunps,*) lloc !reading in lloc
IF ( zp_<=0d0 ) &
CALL errore( 'read_casino','Wrong zp ',1 )
IF ( lloc>3.or.lloc<0 ) &
CALL errore( 'read_casino','Wrong lloc ',1 )
!
! compute the radial mesh
!
DO i=1,3
READ(iunps,*)
ENDDO
READ(iunps,*) mesh_ !Reading in total no. of mesh points
ALLOCATE( r_(mesh_))
READ(iunps,*)
DO i=1,mesh_
READ(iunps,*) r_(i)
ENDDO
! Read in the different channels of V_nl
ALLOCATE(phead)
ptail => phead
pptr => phead
ALLOCATE( pptr%channel(mesh_) )
READ(iunps, '(15x,I1,7x)') l
pptr%lquant=l
READ(iunps, *) (pptr%channel(ir),ir=1,mesh_)
DO
READ(iunps, '(15x,I1,7x)', IOSTAT=ios) l
IF (ios /= 0 ) THEN
exit
ENDIF
ALLOCATE(pptr%p)
pptr=> pptr%p
ptail=> pptr
ALLOCATE( pptr%channel(mesh_) )
pptr%lquant=l
READ(iunps, *) (pptr%channel(ir),ir=1,mesh_)
ENDDO
!Compute the number of channels read in.
lmax_ =-1
pptr => phead
DO
IF ( .not. associated(pptr) )exit
lmax_=lmax_+1
pptr =>pptr%p
ENDDO
ALLOCATE(vnl(mesh_,0:lmax_))
i=0
pptr => phead
DO
IF ( .not. associated(pptr) )exit
! lchi_(i) = pptr%lquant
DO ir=1,mesh_
vnl(ir,i) = pptr%channel(ir)
ENDDO
DEALLOCATE( pptr%channel )
pptr =>pptr%p
i=i+1
ENDDO
!Clean up the linked list (deallocate it)
DO
IF ( .not. associated(phead) )exit
pptr => phead
phead => phead%p
DEALLOCATE( pptr )
ENDDO
DO l = 0, lmax_
DO ir = 1, mesh_
vnl(ir,l) = vnl(ir,l)/r_(ir) !Removing the factor of r CASINO has
ENDDO
! correcting for possible divide by zero
IF ( r_(1) == 0 ) THEN
vnl(1,l) = 0
ENDIF
ENDDO
ALLOCATE(mhead)
mtail => mhead
mptr => mhead
NULLIFY(mtail%p)
groundstate=.true.
DO j=1,nofiles
DO i=1,4
READ(waveunit(j),*)
ENDDO
READ(waveunit(j),*) orbs
IF ( groundstate ) THEN
ALLOCATE( gs(orbs,3) )
gs = 0
gsorbs = orbs
ENDIF
DO i=1,2
READ(waveunit(j),*)
ENDDO
READ(waveunit(j),*) mtail%eup, mtail%edwn
READ(waveunit(j),*)
DO i=1,mtail%eup+mtail%edwn
READ(waveunit(j),*) tmp, nquant, lquant
IF ( groundstate ) THEN
found = .true.
DO m=1,orbs
IF ( (nquant==gs(m,1) .and. lquant==gs(m,2)) ) THEN
gs(m,3) = gs(m,3) + 1
exit
ENDIF
found = .false.
ENDDO
IF (.not. found ) THEN
DO m=1,orbs
IF ( gs(m,1) == 0 ) THEN
gs(m,1) = nquant
gs(m,2) = lquant
gs(m,3) = 1
exit
ENDIF
ENDDO
ENDIF
ENDIF
ENDDO
READ(waveunit(j),*)
READ(waveunit(j),*)
DO i=1,mesh_
READ(waveunit(j),*)
ENDDO
DO k=1,orbs
READ(waveunit(j),'(13x,a2)', err=300) label
READ(waveunit(j),*) tmp, nquant, lquant
IF ( .not. groundstate ) THEN
found = .false.
DO m = 1,gsorbs
IF ( nquant == gs(m,1) .and. lquant == gs(m,2) ) THEN
found = .true.
exit
ENDIF
ENDDO
mptr => mhead
DO
IF ( .not. associated(mptr) )exit
IF ( nquant == mptr%nquant .and. lquant == mptr%lquant ) found = .true.
mptr =>mptr%p
ENDDO
IF ( found ) THEN
DO i=1,mesh_
READ(waveunit(j),*)
ENDDO
CYCLE
ENDIF
ENDIF
#ifdef __STD_F95
IF ( associated(mtail%wavefunc) ) THEN
#else
IF ( allocated(mtail%wavefunc) ) THEN
#endif
ALLOCATE(mtail%p)
mtail=>mtail%p
NULLIFY(mtail%p)
ALLOCATE( mtail%wavefunc(mesh_) )
ELSE
ALLOCATE( mtail%wavefunc(mesh_) )
ENDIF
mtail%label = label
mtail%nquant = nquant
mtail%lquant = lquant
READ(waveunit(j), *, err=300) (mtail%wavefunc(ir),ir=1,mesh_)
ENDDO
groundstate = .false.
ENDDO
nchi =0
mptr => mhead
DO
IF ( .not. associated(mptr) )exit
nchi=nchi+1
mptr =>mptr%p
ENDDO
ALLOCATE(lchi_(nchi), els_(nchi), nns_(nchi))
ALLOCATE(oc_(nchi))
ALLOCATE(chi_(mesh_,nchi))
oc_ = 0
!Sort out the occupation numbers
DO i=1,gsorbs
oc_(i)=gs(i,3)
ENDDO
DEALLOCATE( gs )
i=1
mptr => mhead
DO
IF ( .not. associated(mptr) )exit
nns_(i) = mptr%nquant
lchi_(i) = mptr%lquant
els_(i) = mptr%label
DO ir=1,mesh_
chi_(ir:,i) = mptr%wavefunc(ir)
ENDDO
DEALLOCATE( mptr%wavefunc )
mptr =>mptr%p
i=i+1
ENDDO
!Clean up the linked list (deallocate it)
DO
IF ( .not. associated(mhead) )exit
mptr => mhead
mhead => mhead%p
DEALLOCATE( mptr )
ENDDO
! ----------------------------------------------------------
WRITE (0,'(a)') 'Pseudopotential successfully read'
! ----------------------------------------------------------
RETURN
300 CALL errore('read_casino','pseudo file is empty or wrong',1)
END SUBROUTINE read_casino
! ----------------------------------------------------------
SUBROUTINE convert_casino(upf_out)
! ----------------------------------------------------------
USE kinds, ONLY : dp
USE upf_module
USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, &
get_igcx, get_igcc
IMPLICIT NONE
TYPE(pseudo_upf), INTENT(inout) :: upf_out
REAL(dp), ALLOCATABLE :: aux(:)
REAL(dp) :: vll
INTEGER :: kkbeta, l, iv, ir, i, nb
WRITE(upf_out%generated, '("From a Trail & Needs tabulated &
&PP for CASINO")')
WRITE(upf_out%author,'("unknown")')
WRITE(upf_out%date,'("unknown")')
upf_out%comment = 'Info: automatically converted from CASINO &
&Tabulated format'
IF (rel_== 0) THEN
upf_out%rel = 'no'
ELSEIF (rel_==1 ) THEN
upf_out%rel = 'scalar'
ELSE
upf_out%rel = 'full'
ENDIF
IF (xmin == 0 ) THEN
xmin= log(zmesh * r_(2) )
ENDIF
! Allocate and assign the raidal grid
upf_out%mesh = mesh_
upf_out%zmesh = zmesh
upf_out%dx = dx
upf_out%xmin = xmin
ALLOCATE(upf_out%rab(upf_out%mesh))
ALLOCATE( upf_out%r(upf_out%mesh))
upf_out%r = r_
DEALLOCATE( r_ )
upf_out%rmax = maxval(upf_out%r)
!
! subtract out the local part from the different
! potential channels
!
DO l = 0, lmax_
IF ( l/=lloc ) vnl(:,l) = vnl(:,l) - vnl(:,lloc)
ENDDO
ALLOCATE (upf_out%vloc(upf_out%mesh))
upf_out%vloc(:) = vnl(:,lloc)
! Compute the derivatives of the grid. The Trail and Needs
! grids use r(i) = (tn_prefac / zmesh)*( exp(i*dx) - 1 ) so
! must be treated differently to standard QE grids.
IF ( tn_grid ) THEN
DO ir = 1, upf_out%mesh
upf_out%rab(ir) = dx * ( upf_out%r(ir) + tn_prefac / zmesh )
ENDDO
ELSE
DO ir = 1, upf_out%mesh
upf_out%rab(ir) = dx * upf_out%r(ir)
ENDDO
ENDIF
!
! compute the atomic charges
!
ALLOCATE (upf_out%rho_at(upf_out%mesh))
upf_out%rho_at(:) = 0.d0
DO nb = 1, nchi
IF( oc_(nb)/=0.d0) THEN
upf_out%rho_at(:) = upf_out%rho_at(:) +&
& oc_(nb)*chi_(:,nb)**2
ENDIF
ENDDO
! This section deals with the pseudo wavefunctions.
! These values are just given directly to the pseudo_upf structure
upf_out%nwfc = nchi
ALLOCATE( upf_out%oc(upf_out%nwfc), upf_out%epseu(upf_out%nwfc) )
ALLOCATE( upf_out%lchi(upf_out%nwfc), upf_out%nchi(upf_out%nwfc) )
ALLOCATE( upf_out%els(upf_out%nwfc) )
ALLOCATE( upf_out%rcut_chi(upf_out%nwfc) )
ALLOCATE( upf_out%rcutus_chi (upf_out%nwfc) )
DO i=1, upf_out%nwfc
upf_out%nchi(i) = nns_(i)
upf_out%lchi(i) = lchi_(i)
upf_out%rcut_chi(i) = 0.0d0
upf_out%rcutus_chi(i)= 0.0d0
upf_out%oc (i) = oc_(i)
upf_out%els(i) = els_(i)
upf_out%epseu(i) = 0.0d0
ENDDO
DEALLOCATE (lchi_, oc_, nns_)
upf_out%psd = psd_
upf_out%typ = 'NC'
upf_out%nlcc = nlcc_
upf_out%zp = zp_
upf_out%etotps = 0.0d0
upf_out%ecutrho=0.0d0
upf_out%ecutwfc=0.0d0
upf_out%lloc=lloc
IF ( lmax_ == lloc) THEN
upf_out%lmax = lmax_-1
ELSE
upf_out%lmax = lmax_
ENDIF
upf_out%nbeta = lmax_
ALLOCATE ( upf_out%els_beta(upf_out%nbeta) )
ALLOCATE ( upf_out%rcut(upf_out%nbeta) )
ALLOCATE ( upf_out%rcutus(upf_out%nbeta) )
upf_out%rcut=0.0d0
upf_out%rcutus=0.0d0
upf_out%dft =dft_
IF (upf_out%nbeta > 0) THEN
ALLOCATE(upf_out%kbeta(upf_out%nbeta), upf_out%lll(upf_out%nbeta))
upf_out%kkbeta=upf_out%mesh
DO ir = 1,upf_out%mesh
IF ( upf_out%r(ir) > upf_out%rmax ) THEN
upf_out%kkbeta=ir
exit
ENDIF
ENDDO
! make sure kkbeta is odd as required for simpson
IF(mod(upf_out%kkbeta,2) == 0) upf_out%kkbeta=upf_out%kkbeta-1
upf_out%kbeta(:) = upf_out%kkbeta
ALLOCATE(aux(upf_out%kkbeta))
ALLOCATE(upf_out%beta(upf_out%mesh,upf_out%nbeta))
ALLOCATE(upf_out%dion(upf_out%nbeta,upf_out%nbeta))
upf_out%dion(:,:) =0.d0
iv=0
DO i=1,upf_out%nwfc
l=upf_out%lchi(i)
IF (l/=upf_out%lloc) THEN
iv=iv+1
upf_out%els_beta(iv)=upf_out%els(i)
upf_out%lll(iv)=l
DO ir=1,upf_out%kkbeta
upf_out%beta(ir,iv)=chi_(ir,i)*vnl(ir,l)
aux(ir) = chi_(ir,i)**2*vnl(ir,l)
ENDDO
CALL simpson(upf_out%kkbeta,aux,upf_out%rab,vll)
upf_out%dion(iv,iv) = 1.0d0/vll
ENDIF
IF(iv >= upf_out%nbeta) exit ! skip additional pseudo wfns
ENDDO
DEALLOCATE (vnl, aux)
!
! redetermine ikk2
!
DO iv=1,upf_out%nbeta
upf_out%kbeta(iv)=upf_out%kkbeta
DO ir = upf_out%kkbeta,1,-1
IF ( abs(upf_out%beta(ir,iv)) > 1.d-12 ) THEN
upf_out%kbeta(iv)=ir
exit
ENDIF
ENDDO
ENDDO
ENDIF
ALLOCATE (upf_out%chi(upf_out%mesh,upf_out%nwfc))
upf_out%chi = chi_
DEALLOCATE (chi_)
RETURN
END SUBROUTINE convert_casino
SUBROUTINE write_casino_tab(upf_in, grid)
USE upf_module
USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid
IMPLICIT NONE
TYPE(pseudo_upf), INTENT(in) :: upf_in
TYPE(radial_grid_type), INTENT(in) :: grid
INTEGER :: i, lp1
INTEGER, EXTERNAL :: atomic_number
WRITE(6,*) "Converted Pseudopotential in REAL space for ", upf_in%psd
WRITE(6,*) "Atomic number and pseudo-charge"
WRITE(6,"(I3,F5.2)") atomic_number( upf_in%psd ),upf_in%zp
WRITE(6,*) "Energy units (rydberg/hartree/ev):"
WRITE(6,*) "rydberg"
WRITE(6,*) "Angular momentum of local component (0=s,1=p,2=d..)"
WRITE(6,"(I2)") upf_in%lloc
WRITE(6,*) "NLRULE override (1) VMC/DMC (2) config gen (0 ==> &
&input/default VALUE)"
WRITE(6,*) "0 0"
WRITE(6,*) "Number of grid points"
WRITE(6,*) grid%mesh
WRITE(6,*) "R(i) in atomic units"
WRITE(6, "(T4,E22.15)") grid%r(:)
lp1 = size ( vnl, 2 )
DO i=1,lp1
WRITE(6, "(A,I1,A)") 'r*potential (L=',i-1,') in Ry'
WRITE(6, "(T4,E22.15)") vnl(:,i)
ENDDO
END SUBROUTINE write_casino_tab
SUBROUTINE conv_upf2casino(upf_in,grid)
USE upf_module
USE radial_grids, ONLY: radial_grid_type, deallocate_radial_grid
IMPLICIT NONE
TYPE(pseudo_upf), INTENT(in) :: upf_in
TYPE(radial_grid_type), INTENT(in) :: grid
INTEGER :: i, l, channels
REAL(dp), PARAMETER :: offset=1E-20_dp
!This is an offset added to the wavefunctions to
!eliminate any divide by zeros that may be caused by
!zeroed wavefunction terms.
channels=upf_in%nbeta+1
ALLOCATE ( vnl(grid%mesh,channels) )
!Set up the local component of each channel
DO i=1,channels
vnl(:,i)=grid%r(:)*upf_in%vloc(:)
ENDDO
DO i=1,upf_in%nbeta
l=upf_in%lll(i)+1
!Check if any wfc components have been zeroed
!and apply the offset IF they have
IF ( minval(abs(upf_in%chi(:,l))) /= 0 ) THEN
vnl(:,l)= (upf_in%beta(:,l)/(upf_in%chi(:,l)) &
*grid%r(:)) + vnl(:,l)
ELSE
WRITE(0,"(A,ES10.3,A)") 'Applying ',offset , ' offset to &
&wavefunction to avoid divide by zero'
vnl(:,l)= (upf_in%beta(:,l)/(upf_in%chi(:,l)+offset) &
*grid%r(:)) + vnl(:,l)
ENDIF
ENDDO
END SUBROUTINE conv_upf2casino
END MODULE casino_pp
espresso-5.1/upftools/uspp2upf.f90 0000644 0001750 0001750 00000002350 12341373034 015261 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM uspp2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in Vanderbilt format
! (unformatted) to unified pseudopotential format
!
IMPLICIT NONE
CHARACTER(len=256) filein, fileout
!
!
IF ( trim(filein) == ' ') &
CALL errore ('uspp2upf', 'usage: uspp2upf "file-to-be-converted"', 1)
CALL get_file ( filein )
OPEN(unit=1,file=filein,status='old',form='unformatted')
CALL read_uspp(1)
CLOSE (unit=1)
! convert variables read from Vanderbilt format into those needed
! by the upf format - add missing quantities
CALL convert_uspp
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in UPF format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
STOP
20 WRITE (6,'("uspp2upf: error reading pseudopotential file name")')
STOP
END PROGRAM uspp2upf
espresso-5.1/upftools/read_upf.f90 0000644 0001750 0001750 00000027667 12341373034 015304 0 ustar mba mba !
! Copyright (C) 2001-2002 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
MODULE pseudo
!
! All variables to be read from the UPF file
! (UPF = unified pseudopotential format)
!
INTEGER ,PARAMETER :: npsx = 6
! npsx : maximum number of different pseudopotentials
INTEGER, PARAMETER :: lmaxx = 3, nchix = 6, ndm = 2000
! lmaxx : maximum non local angular momentum in PP
! nchix : maximum number of atomic wavefunctions per PP
! ndm : maximum number of points in the radial mesh
INTEGER, PARAMETER :: nbrx = 8, lqmax = 5, nqfx = 8
! nbrx : maximum number of beta functions
! lqmax : maximum number of angular momentum of Q
! nqfx : maximum number of coefficients in Q smoothing
!
! pp_header
CHARACTER (len=80):: generated, date_author, comment
CHARACTER (len=2) :: psd(npsx), pseudotype
CHARACTER (len=20):: dft(npsx)
INTEGER :: lmax(npsx), mesh(npsx), nbeta(npsx), ntwfc(npsx)
LOGICAL :: nlcc(npsx), isus(npsx)
real(8) :: zp(npsx), ecutrho, ecutwfc, etotps
real(8) :: oc(nchix,npsx)
CHARACTER(len=2) :: els(nchix,npsx)
INTEGER :: lchi(nchix,npsx)
!
! pp_mesh
real(8) :: r(ndm,npsx), rab(ndm,npsx)
! pp_nlcc
real(8) :: rho_atc(ndm,npsx)
!
! pp_local
real(8) :: vloc0(ndm,npsx)
!
! pp_nonlocal
! pp_beta
real(8) :: betar(ndm, nbrx, npsx)
INTEGER :: lll(nbrx,npsx), ikk2(nbrx,npsx)
! pp_dij
real(8) :: dion(nbrx,nbrx,npsx)
! pp_qij
INTEGER :: nqf(npsx), nqlc(npsx)
real(8) :: rinner(lqmax,npsx), qqq(nbrx,nbrx,npsx), &
qfunc(ndm,nbrx,nbrx,npsx)
! pp_qfcoef
real(8) :: qfcoef(nqfx,lqmax,nbrx,nbrx,npsx)
!
! pp_pswfc
real(8) :: chi(ndm,nchix,npsx)
!
! pp_rhoatom
real(8) :: rho_at(ndm,npsx)
END MODULE pseudo
!
!---------------------------------------------------------------------
PROGRAM read_ps
!---------------------------------------------------------------------
!
! Read pseudopotentials in the Unified Pseudopotential Format (UPF)
!
IMPLICIT NONE
INTEGER :: is, ios, iunps = 4
CHARACTER (len=256) :: filein
!
is = 0
10 PRINT '('' Input PP file # '',i2,'' in UPF format > '',$)', is+1
READ (5, '(a)', end = 20, err = 20) filein
OPEN(unit=iunps,file=filein,status='old',form='formatted',iostat=ios)
IF (ios/=0) STOP
is = is + 1
CALL read_pseudo(is, iunps)
CLOSE (unit=iunps)
GOTO 10
20 STOP
END PROGRAM read_ps
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo (is, iunps)
!---------------------------------------------------------------------
!
! Read pseudopotential in the Unified Pseudopotential Format (UPF)
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
! is : index of this pseudopotential
! iunps: unit connected with pseudopotential file
!
IF (is < 0 .or. is > npsx ) CALL errore ('read_pseudo', 'Wrong is number', 1)
WRITE ( *, * ) " Reading pseudopotential file in UPF format..."
!------->Search for Header
CALL scan_begin (iunps, "HEADER", .true.)
CALL read_pseudo_header (is, iunps)
CALL scan_end (iunps, "HEADER")
!-------->Search for mesh information
CALL scan_begin (iunps, "MESH", .true.)
CALL read_pseudo_mesh (is, iunps)
CALL scan_end (iunps, "MESH")
!-------->If present, search for nlcc
IF (nlcc (is) ) THEN
CALL scan_begin (iunps, "NLCC", .true.)
CALL read_pseudo_nlcc (is, iunps)
CALL scan_end (iunps, "NLCC")
ENDIF
!-------->Search for Local potential
CALL scan_begin (iunps, "LOCAL", .true.)
CALL read_pseudo_local (is, iunps)
CALL scan_end (iunps, "LOCAL")
!-------->Search for Nonlocal potential
CALL scan_begin (iunps, "NONLOCAL", .true.)
CALL read_pseudo_nl (is, iunps)
CALL scan_end (iunps, "NONLOCAL")
!-------->Search for atomic wavefunctions
CALL scan_begin (iunps, "PSWFC", .true.)
CALL read_pseudo_pswfc (is, iunps)
CALL scan_end (iunps, "PSWFC")
!-------->Search for atomic charge
CALL scan_begin (iunps, "RHOATOM", .true.)
CALL read_pseudo_rhoatom (is, iunps)
CALL scan_end (iunps, "RHOATOM")
!
WRITE ( *, * ) " ...done"
RETURN
END SUBROUTINE read_pseudo
!---------------------------------------------------------------------
SUBROUTINE scan_begin (iunps, string, rew)
!---------------------------------------------------------------------
!
IMPLICIT NONE
! Unit of the input file
INTEGER :: iunps
! Label to be matched
CHARACTER (len=*) :: string
LOGICAL :: rew
! Flag: if .true. rewind the file
CHARACTER (len=80) :: rstring
! String read from file
INTEGER :: ios
LOGICAL, EXTERNAL :: matches
ios = 0
IF (rew) REWIND (iunps)
DO WHILE (ios==0)
READ (iunps, *, iostat = ios, err = 300) rstring
IF (matches ("", rstring) ) RETURN
ENDDO
300 CALL errore ('scan_begin', 'No '//string//' block', abs (ios) )
END SUBROUTINE scan_begin
!---------------------------------------------------------------------
SUBROUTINE scan_end (iunps, string)
!---------------------------------------------------------------------
IMPLICIT NONE
! Unit of the input file
INTEGER :: iunps
! Label to be matched
CHARACTER (len=*) :: string
! String read from file
CHARACTER (len=80) :: rstring
INTEGER :: ios
LOGICAL, EXTERNAL :: matches
READ (iunps, '(a)', iostat = ios, err = 300) rstring
IF (matches ("", rstring) ) RETURN
300 CALL errore ('scan_end', &
'No '//string//' block end statement, possibly corrupted file', - 1)
END SUBROUTINE scan_end
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_header (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: nv, ios, nw
CHARACTER (len=75) :: dummy
LOGICAL, EXTERNAL :: matches
READ (iunps, *, err = 100, iostat = ios) nv, dummy
READ (iunps, *, err = 100, iostat = ios) psd (is), dummy
READ (iunps, *, err = 100, iostat = ios) pseudotype
IF (matches (pseudotype, "US") ) isus (is) = .true.
READ (iunps, *, err = 100, iostat = ios) nlcc (is), dummy
READ (iunps, '(a20,t24,a)', err = 100, iostat = ios) dft(is), dummy
READ (iunps, * ) zp (is), dummy
READ (iunps, * ) etotps, dummy
READ (iunps, * ) ecutwfc, ecutrho
READ (iunps, * ) lmax (is), dummy
READ (iunps, *, err = 100, iostat = ios) mesh (is), dummy
READ (iunps, *, err = 100, iostat = ios) ntwfc(is), nbeta (is), dummy
READ (iunps, '(a)', err = 100, iostat = ios) dummy
DO nw = 1, ntwfc(is)
READ (iunps, * ) els (nw,is), lchi (nw, is), oc (nw, is)
ENDDO
RETURN
100 CALL errore ('read_pseudo_header', 'Reading pseudo file', abs (ios))
END SUBROUTINE read_pseudo_header
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_local (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
!
READ (iunps, *, err=100, iostat=ios) (vloc0(ir,is) , ir=1,mesh(is))
100 CALL errore ('read_pseudo_local','Reading pseudo file', abs(ios) )
RETURN
END SUBROUTINE read_pseudo_local
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_mesh (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
!
CALL scan_begin (iunps, "R", .false.)
READ (iunps, *, err = 100, iostat = ios) (r(ir,is), ir=1,mesh(is) )
CALL scan_end (iunps, "R")
CALL scan_begin (iunps, "RAB", .false.)
READ (iunps, *, err = 100, iostat = ios) (rab(ir,is), ir=1,mesh(is) )
CALL scan_end (iunps, "RAB")
RETURN
100 CALL errore ('read_pseudo_mesh', 'Reading pseudo file', abs (ios) )
END SUBROUTINE read_pseudo_mesh
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_nl (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: nb, mb, n, ir, nd, ios, idum, ldum, icon, lp, i
! counters
CHARACTER (len=75) :: dummy
!
DO nb = 1, nbeta (is)
CALL scan_begin (iunps, "BETA", .false.)
READ (iunps, *, err = 100, iostat = ios) idum, lll(nb,is), dummy
READ (iunps, '(i6)', err = 100, iostat = ios) ikk2(nb,is)
READ (iunps, *, err = 100, iostat = ios) &
(betar(ir,nb,is), ir=1,ikk2(nb,is))
DO ir = ikk2(nb,is) + 1, mesh (is)
betar (ir, nb, is) = 0.d0
ENDDO
CALL scan_end (iunps, "BETA")
ENDDO
CALL scan_begin (iunps, "DIJ", .false.)
READ (iunps, *, err = 100, iostat = ios) nd, dummy
dion (:,:,is) = 0.d0
DO icon = 1, nd
READ (iunps, *, err = 100, iostat = ios) nb, mb, dion(nb,mb,is)
dion (mb,nb,is) = dion (nb,mb,is)
ENDDO
CALL scan_end (iunps, "DIJ")
IF (isus (is) ) THEN
CALL scan_begin (iunps, "QIJ", .false.)
READ (iunps, *, err = 100, iostat = ios) nqf(is)
nqlc (is)= 2 * lmax (is) + 1
IF (nqlc(is)>lqmax .or. nqlc(is)<0) &
CALL errore (' read_pseudo_nl', 'Wrong nqlc', nqlc (is) )
IF (nqf(is)/=0) THEN
CALL scan_begin (iunps, "RINNER", .false.)
READ (iunps,*,err=100,iostat=ios) &
(idum,rinner(i,is),i=1,nqlc(is))
CALL scan_end (iunps, "RINNER")
ENDIF
DO nb = 1, nbeta(is)
DO mb = nb, nbeta(is)
READ (iunps,*,err=100,iostat=ios) idum, idum, ldum, dummy
!" i j (l)"
IF (ldum/=lll(mb,is) ) CALL errore ('read_pseudo_nl', &
'inconsistent angular momentum for Q_ij', 1)
READ (iunps,*,err=100,iostat=ios) qqq(nb,mb,is), dummy
! "Q_int"
qqq(mb,nb,is) = qqq(nb,mb,is)
READ (iunps,*,err=100,iostat=ios) &
(qfunc(n,nb,mb,is), n=1,mesh(is))
DO n = 0, mesh (is)
qfunc(n,mb,nb,is) = qfunc(n,nb,mb,is)
ENDDO
IF (nqf(is)>0) THEN
CALL scan_begin (iunps, "QFCOEF", .false.)
READ (iunps,*,err=100,iostat=ios) &
((qfcoef(i,lp,nb,mb,is),i=1,nqf(is)),lp=1,nqlc(is))
CALL scan_end (iunps, "QFCOEF")
ENDIF
ENDDO
ENDDO
CALL scan_end (iunps, "QIJ")
ELSE
qqq (:,:,is) = 0.d0
qfunc(:,:,:,is) =0.d0
ENDIF
100 CALL errore ('read_pseudo_nl', 'Reading pseudo file', abs (ios) )
RETURN
END SUBROUTINE read_pseudo_nl
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_nlcc (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
READ (iunps, *, err = 100, iostat = ios) (rho_atc(ir,is), ir=1,mesh(is) )
!
100 CALL errore ('read_pseudo_nlcc', 'Reading pseudo file', abs (ios) )
RETURN
END SUBROUTINE read_pseudo_nlcc
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_pswfc (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
CHARACTER (len=75) :: dummy
INTEGER :: nb, ir, ios
!
DO nb = 1, ntwfc(is)
READ (iunps,*,err=100,iostat=ios) dummy !Wavefunction labels
READ (iunps,*,err=100,iostat=ios) (chi(ir,nb,is), ir=1,mesh(is))
ENDDO
100 CALL errore ('read_pseudo_pswfc', 'Reading pseudo file', abs(ios))
RETURN
END SUBROUTINE read_pseudo_pswfc
!
!---------------------------------------------------------------------
SUBROUTINE read_pseudo_rhoatom (is, iunps)
!---------------------------------------------------------------------
!
USE pseudo
IMPLICIT NONE
!
INTEGER :: is, iunps
!
INTEGER :: ir, ios
READ (iunps,*,err=100,iostat=ios) (rho_at(ir,is), ir=1,mesh(is))
RETURN
100 CALL errore ('read_pseudo_rhoatom','Reading pseudo file',abs(ios))
END SUBROUTINE read_pseudo_rhoatom
espresso-5.1/upftools/ncpp2upf.f90 0000644 0001750 0001750 00000023430 12341373034 015234 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM ncpp2upf
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in PWSCF format
! (norm-conserving) to unified pseudopotential format
IMPLICIT NONE
CHARACTER(len=256) filein, fileout
!
!
CALL get_file ( filein )
OPEN(unit=1,file=filein,status='old',form='formatted')
CALL read_ncpp(1)
CLOSE (unit=1)
! convert variables read from NCPP format into those needed
! by the upf format - add missing quantities
CALL convert_ncpp
fileout=trim(filein)//'.UPF'
PRINT '(''Output PP file in US format : '',a)', fileout
OPEN(unit=2,file=fileout,status='unknown',form='formatted')
CALL write_upf_v1(2)
CLOSE (unit=2)
STOP
20 CALL errore ('ncpp2upf', 'Reading pseudo file name ', 1)
END PROGRAM ncpp2upf
MODULE ncpp
!
! All variables read from NCPP file format
!
! trailing underscore means that a variable with the same name
! is used in module 'upf' containing variables to be written
!
CHARACTER(len=20) :: dft_
CHARACTER(len=2) :: psd_
real(8) :: zp_
INTEGER nlc, nnl, lmax_, lloc, nchi
LOGICAL :: numeric, bhstype, nlcc_
real(8) :: alpc(2), cc(2), alps(3,0:3), aps(6,0:3)
real(8) :: a_nlcc, b_nlcc, alpha_nlcc
real(8) :: zmesh, xmin, dx
real(8), ALLOCATABLE:: r_(:), rab_(:)
INTEGER :: mesh_
real(8), ALLOCATABLE:: vnl(:,:), rho_atc_(:), rho_at_(:)
INTEGER, ALLOCATABLE:: lchi_(:)
real(8), ALLOCATABLE:: chi_(:,:), oc_(:)
END MODULE ncpp
!
! ----------------------------------------------------------
SUBROUTINE read_ncpp(iunps)
! ----------------------------------------------------------
!
USE ncpp
USE upf , ONLY : els
IMPLICIT NONE
INTEGER :: iunps
!
CHARACTER(len=1), DIMENSION(0:3) :: convel=(/'S','P','D','F'/)
CHARACTER(len=2) :: label
real (8) :: x, qe_erf
INTEGER :: l, i, ir, nb, n
CHARACTER (len=255) line
EXTERNAL qe_erf
READ(iunps, *, end=300, err=300 ) dft_
IF (dft_(1:2)=='**') dft_ = 'PZ'
READ (iunps, *, err=300) psd_, zp_, lmax_, nlc, nnl, nlcc_, &
lloc, bhstype
IF ( nlc>2 .or. nnl>3) &
CALL errore( 'read_ncpp','Wrong nlc or nnl',1 )
IF ( nlc* nnl < 0 ) &
CALL errore( 'read_ncpp','nlc*nnl < 0 ? ',1 )
IF ( zp_<=0d0 ) &
CALL errore( 'read_ncpp','Wrong zp ',1 )
IF ( lmax_>3.or.lmax_<0 ) &
CALL errore( 'read_ncpp','Wrong lmax ',1 )
IF (lloc==-1000) lloc=lmax_
!
! In numeric pseudopotentials both nlc and nnl are zero.
!
numeric = nlc<=0 .and. nnl<=0
IF (.not.numeric) THEN
!
! read pseudopotentials in analytic form
!
READ(iunps, *, err=300) &
( alpc(i), i=1, 2 ), ( cc(i), i=1,2 )
IF ( abs(cc(1)+cc(2)-1.d0)>1.0d-6) &
CALL errore ('read_ncpp','wrong pseudopotential coefficients',1)
DO l = 0, lmax_
READ (iunps, *, err=300) &
( alps(i,l),i=1,3 ), (aps(i,l),i=1,6)
ENDDO
IF (nlcc_) THEN
READ(iunps, *, err=300) &
a_nlcc, b_nlcc, alpha_nlcc
IF (alpha_nlcc<=0.d0) &
CALL errore('read_ncpp','nlcc but alpha=0',1)
ENDIF
IF (bhstype) CALL bachel(alps,aps,1,lmax_)
ENDIF
READ(iunps, *, err=300) zmesh, xmin, dx, mesh_, nchi
IF ( mesh_<=0) CALL errore( 'read_ncpp', 'mesh too small', 1)
IF ( (nchilmax_ .or. lchi_(nb)<0) &
CALL errore('read_ncpp','wrong lchi',nb)
IF ( oc_(nb)<0.d0 .or. &
oc_(nb)>2.d0*(2*lchi_(nb)+1)) &
CALL errore('read_ncpp','wrong oc',nb)
!
! parse and check wavefunction label
READ(line,'(14x,a2)', err=222, end=222) label
IF (label(2:2)/=convel(lchi_(nb))) GOTO 222
DO l = 0, lmax_
IF (label(2:2)==convel(l)) THEN
els(nb) = label(1:2)
GOTO 223
ENDIF
ENDDO
222 CONTINUE
els(nb) = '*'//convel(lchi_(nb))
223 CONTINUE
!
! finally read the wavefunction
READ(iunps, *, err=300) (chi_(ir,nb),ir=1,mesh_)
ENDDO
!
! compute the atomic charges
!
ALLOCATE(rho_at_(mesh_))
rho_at_(:)=0.d0
DO nb = 1, nchi
IF( oc_(nb)/=0.d0) &
rho_at_(:) = rho_at_(:) + oc_(nb)*chi_(:,nb)**2
ENDDO
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully read'
! ----------------------------------------------------------
RETURN
300 CALL errore('read_ncpp','pseudo file is empty or wrong',1)
END SUBROUTINE read_ncpp
! ----------------------------------------------------------
SUBROUTINE convert_ncpp
! ----------------------------------------------------------
USE ncpp
USE upf
USE funct, ONLY : set_dft_from_name, get_iexch, get_icorr, get_igcx, get_igcc
IMPLICIT NONE
real(8), PARAMETER :: rmax = 10.0d0
real(8), ALLOCATABLE :: aux(:)
real(8) :: vll
INTEGER :: kkbeta, l, iv, ir, i
WRITE(generated, '("Generated using ld1 code (maybe, or maybe not)")')
WRITE(date_author,'("Author: unknown Generation date: as well")')
comment = 'Info: automatically converted from PWSCF format'
! reasonable assumption
IF (zmesh > 18) THEN
rel = 1
ELSE
rel = 0
ENDIF
rcloc = 0.0d0
nwfs = nchi
ALLOCATE( oc(nwfs), epseu(nwfs))
ALLOCATE(lchi(nwfs), nns(nwfs) )
ALLOCATE(rcut (nwfs), rcutus (nwfs))
DO i=1, nwfs
nns (i) = 0
lchi(i) = lchi_(i)
rcut(i) = 0.0d0
rcutus(i)= 0.0d0
oc (i) = oc_(i)
epseu(i) = 0.0d0
ENDDO
DEALLOCATE (lchi_, oc_)
psd = psd_
pseudotype = 'NC'
nlcc = nlcc_
zp = zp_
etotps = 0.0d0
ecutrho=0.0d0
ecutwfc=0.0d0
IF ( lmax_ == lloc) THEN
lmax = lmax_-1
ELSE
lmax = lmax_
ENDIF
nbeta= lmax_
mesh = mesh_
ntwfc= nchi
ALLOCATE( elsw(ntwfc), ocw(ntwfc), lchiw(ntwfc) )
DO i=1, nchi
lchiw(i) = lchi(i)
ocw(i) = oc(i)
elsw(i) = els(i)
ENDDO
CALL set_dft_from_name(dft_)
iexch = get_iexch()
icorr = get_icorr()
igcx = get_igcx()
igcc = get_igcc()
ALLOCATE(rab(mesh))
ALLOCATE( r(mesh))
rab = rab_
r = r_
ALLOCATE (rho_atc(mesh))
rho_atc = rho_atc_
DEALLOCATE (rho_atc_)
ALLOCATE (vloc0(mesh))
vloc0(:) = vnl(:,lloc)
IF (nbeta > 0) THEN
ALLOCATE(ikk2(nbeta), lll(nbeta))
kkbeta=mesh
DO ir = 1,mesh
IF ( r(ir) > rmax ) THEN
kkbeta=ir
exit
ENDIF
ENDDO
! make sure kkbeta is odd as required for simpson
IF(mod(kkbeta,2) == 0) kkbeta=kkbeta-1
ikk2(:) = kkbeta
ALLOCATE(aux(kkbeta))
ALLOCATE(betar(mesh,nbeta))
ALLOCATE(qfunc(mesh,nbeta,nbeta))
ALLOCATE(dion(nbeta,nbeta))
ALLOCATE(qqq (nbeta,nbeta))
qfunc(:,:,:)=0.0d0
dion(:,:) =0.d0
qqq(:,:) =0.d0
iv=0
DO i=1,nchi
l=lchi(i)
IF (l/=lloc) THEN
iv=iv+1
lll(iv)=l
DO ir=1,kkbeta
betar(ir,iv)=chi_(ir,i)*vnl(ir,l)
aux(ir) = chi_(ir,i)**2*vnl(ir,l)
ENDDO
CALL simpson(kkbeta,aux,rab,vll)
dion(iv,iv) = 1.0d0/vll
ENDIF
IF(iv >= nbeta) exit ! skip additional pseudo wfns
ENDDO
DEALLOCATE (vnl, aux)
!
! redetermine ikk2
!
DO iv=1,nbeta
ikk2(iv)=kkbeta
DO ir = kkbeta,1,-1
IF ( abs(betar(ir,iv)) > 1.d-12 ) THEN
ikk2(iv)=ir
exit
ENDIF
ENDDO
ENDDO
ENDIF
ALLOCATE (rho_at(mesh))
rho_at = rho_at_
DEALLOCATE (rho_at_)
ALLOCATE (chi(mesh,ntwfc))
chi = chi_
DEALLOCATE (chi_)
RETURN
END SUBROUTINE convert_ncpp
espresso-5.1/upftools/Makefile 0000644 0001750 0001750 00000004766 12341373034 014632 0 ustar mba mba # Makefile for converters to UPF format
include ../make.sys
# location of needed modules
MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../Modules $(MOD_FLAG).
OBJS = write_upf.o
QEMODS = ../Modules/libqemod.a
TLDEPS = mods libs libiotk
all : tldeps casino2upf.x cpmd2upf.x fhi2upf.x fpmd2upf.x \
ncpp2upf.x oldcp2upf.x read_upf_tofile.x rrkj2upf.x upf2casino.x \
uspp2upf.x vdb2upf.x virtual.x interpolate.x
casino2upf.x : casino2upf.o casino_pp.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ casino2upf.o casino_pp.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
upf2upf2.x : upf2upf2.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ upf2upf2.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
cpmd2upf.x : cpmd2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ cpmd2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
fhi2upf.x : fhi2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ fhi2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
fpmd2upf.x : fpmd2upf.o $(OBJS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ fpmd2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
ncpp2upf.x : ncpp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ ncpp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
oldcp2upf.x : oldcp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ oldcp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
read_upf.x : read_upf.o
$(LD) $(LDFLAGS) -o $@ read_upf.o $(LIBS)
read_upf_tofile.x : read_upf_tofile.o $(QEMODS)
$(LD) $(LDFLAGS) -o $@ read_upf_tofile.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
rrkj2upf.x : rrkj2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ rrkj2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
upf2casino.x : upf2casino.o casino_pp.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ upf2casino.o casino_pp.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
uspp2upf.x : uspp2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
uspp2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
vdb2upf.x : vdb2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
vdb2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
virtual.x : virtual.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
virtual.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
interpolate.x : interpolate.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
interpolate.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
tldeps:
if test -n "$(TLDEPS)" ; then \
( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
clean :
- /bin/rm -f *.x *.o *~ *.F90 *.mod *.d *.i *.L
include make.depend
espresso-5.1/upftools/fpmd2upf.f90 0000644 0001750 0001750 00000071423 12341373034 015227 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! This utility can be used to convert norm-conserving
! pseudopotentials from FPMD old format to UPF format
!
! Usage:
! fpmd2upf.x < input.namelist
!
! input.namelist should contain the namelist fpmd_pseudo
! fpmd_pseudo parameter are:
!
! psfile pseudopotential filename in FPMD format
! nwfs Number of wavefunction
! wfl(i) i = 1, nwfs Wavefunction label
! wfoc(i) i = 1, nwfs Wavefunction occupation
! psd element name
! zp valence charge
! iexch exchange functional
! icorr correlation functional
! igcx exchange gradient correction
! igcc correlation gradient correction
!
! Example:
MODULE fpmd2upf_module
USE kinds, ONLY: dp
USE parameters
USE radial_grids, ONLY: ndmx
IMPLICIT NONE
SAVE
REAL(dp), PRIVATE :: TOLMESH = 1.d-5
TYPE pseudo_ncpp
CHARACTER(len=4) :: psd ! Element label
CHARACTER(len=20) :: pottyp ! Potential type
LOGICAL :: tmix
LOGICAL :: tnlcc
INTEGER :: igau
INTEGER :: lloc
INTEGER :: nbeta
INTEGER :: lll(lmaxx+1)
INTEGER :: nchan
INTEGER :: mesh
REAL(dp) :: zv
REAL(dp) :: dx ! r(i) = cost * EXP( xmin + dx * (i-1) )
REAL(dp) :: rab(ndmx)
REAL(dp) :: rw(ndmx)
REAL(dp) :: vnl(ndmx, lmaxx+1)
REAL(dp) :: vloc(ndmx)
REAL(dp) :: vrps(ndmx, lmaxx+1)
REAL(dp) :: wgv(lmaxx+1)
REAL(dp) :: rc(2)
REAL(dp) :: wrc(2)
REAL(dp) :: rcl(3,3)
REAL(dp) :: al(3,3)
REAL(dp) :: bl(3,3)
INTEGER :: nrps ! number of atomic wave function
INTEGER :: lrps(lmaxx+1) ! angular momentum
REAL(dp) :: oc(lmaxx+1) ! occupation for each rps
REAL(dp) :: rps(ndmx, lmaxx+1) ! atomic pseudo wave function
REAL(dp) :: rhoc(ndmx) ! core charge
END TYPE pseudo_ncpp
CONTAINS
SUBROUTINE read_pseudo_fpmd( ap, psfile )
TYPE(pseudo_ncpp) :: ap
CHARACTER(len=256) :: psfile
CHARACTER(len=80) :: error_msg
INTEGER :: info, iunit
iunit = 11
OPEN(UNIT=iunit,FILE=psfile,STATUS='OLD')
REWIND( iunit )
CALL read_head_pp( iunit, ap, error_msg, info)
IF( info /= 0 ) GOTO 200
IF( ap%pottyp == 'GIANNOZ' ) THEN
CALL read_giannoz(iunit, ap, info)
IF( info /= 0 ) GOTO 200
ELSEIF( ap%pottyp == 'NUMERIC' ) THEN
CALL read_numeric_pp( iunit, ap, error_msg, info)
IF( info /= 0 ) GOTO 200
ELSEIF( ap%pottyp == 'ANALYTIC' ) THEN
CALL read_analytic_pp( iunit, ap, error_msg, info)
IF( info /= 0 ) GOTO 200
ELSE
info = 1
error_msg = ' Pseudopotential type '//trim(ap%pottyp)//' not implemented '
GOTO 200
ENDIF
200 CONTINUE
IF( info /= 0 ) THEN
CALL errore(' readpseudo ', error_msg, abs(info) )
ENDIF
CLOSE(iunit)
RETURN
END SUBROUTINE read_pseudo_fpmd
!=----------------------------------------------------------------------------=!
SUBROUTINE analytic_to_numeric(ap)
TYPE (pseudo_ncpp), INTENT(inout) :: ap
INTEGER :: ir, mesh, lmax, l, n, il, ib, ll
REAL(dp) :: xmin, zmesh, dx, x
! REAL(dp) :: pi = 3.14159265358979323846_dp
! ... declare external function
REAL(dp), EXTERNAL :: qe_erf
IF( ap%mesh == 0 ) THEN
! ... Local pseudopotential, define a logaritmic grid
mesh = size( ap%rw )
xmin = -5.0d0
zmesh = 6.0d0
dx = 0.025d0
DO ir = 1, mesh
x = xmin + dble(ir-1) * dx
ap%rw(ir) = exp(x) / zmesh
IF( ap%rw(ir) > 1000.0d0 ) exit
ENDDO
ap%mesh = mesh
ap%dx = dx
ap%rab = ap%dx * ap%rw
ENDIF
ap%vnl = 0.0d0
ap%vloc = 0.0d0
ap%vrps = 0.0d0
DO l = 1, 3
DO ir = 1, ap%mesh
ap%vnl(ir,l)= - ( ap%wrc(1) * qe_erf(sqrt(ap%rc(1))*ap%rw(ir)) + &
ap%wrc(2) * qe_erf(sqrt(ap%rc(2))*ap%rw(ir)) ) *&
ap%zv / ap%rw(ir)
ENDDO
DO ir = 1, ap%mesh
DO n = 1, ap%igau
ap%vnl(ir,l)= ap%vnl(ir,l)+ (ap%al(n,l)+ ap%bl(n,l)*ap%rw(ir)**2 )* &
exp(-ap%rcl(n,l)*ap%rw(ir)**2)
ENDDO
ENDDO
ENDDO
! ... Copy local component to a separate array
ap%vloc(:) = ap%vnl(:,ap%lloc)
DO l = 1, ap%nbeta
ll=ap%lll(l) + 1 ! find out the angular momentum (ll-1) of the component stored
! in position l
ap%vrps(:,l) = ( ap%vnl(:,ll) - ap%vloc(:) ) * ap%rps(:,ll)
ENDDO
RETURN
END SUBROUTINE analytic_to_numeric
!=----------------------------------------------------------------------------=!
SUBROUTINE read_giannoz(uni, ap, ierr)
! USE constants, ONLY : fpi
IMPLICIT NONE
TYPE (pseudo_ncpp), INTENT(inout) :: ap
INTEGER, INTENT(in) :: uni
INTEGER, INTENT(out) :: ierr
REAL(dp) :: chi( size(ap%rps, 1), size(ap%rps, 2) )
REAL(dp) :: vnl( size(ap%vnl, 1), size(ap%vnl, 2) )
REAL(dp) :: rho_core( size(ap%rhoc, 1) )
REAL(dp) :: r, ra, rb, fac
REAL(dp) :: oc( size(ap%rps, 2) )
REAL(dp) :: enl( size(ap%rps, 2) )
REAL(dp) :: zmesh, xmin, dx, etot
REAL(dp) :: zval
INTEGER :: nn(size(ap%rps, 2)), ll(size(ap%rps, 2))
INTEGER :: nwf, mesh, i, j, in1, in2, in3, in4, m
INTEGER :: lmax, nlc, nnl, lloc, l, il
LOGICAL :: nlcc
CHARACTER(len=80) :: dft
CHARACTER(len=4) :: atom
CHARACTER(len=2) :: el( size(ap%rps, 2) )
CHARACTER(len=80) :: ppinfo
CHARACTER(len=80) :: strdum
CHARACTER(len=2) :: sdum1, sdum2
!
ierr = 0
READ(uni,fmt='(a)') dft
READ(uni,fmt='(a4,f5.1,3i2,a2,l1,a2,i2,a)') &
atom, zval, lmax, nlc, nnl, sdum1, nlcc, sdum2, lloc, ppinfo
! WRITE(6,*) ' DEBUG ', atom, zval,lmax, nlc, nnl, nlcc, lloc, ppinfo
IF( (lmax+1) > size(ap%vnl, 2) ) THEN
ierr = 1
RETURN
ENDIF
IF( (nlcc .and. .not.ap%tnlcc) .or. (.not.nlcc .and. ap%tnlcc) ) THEN
ierr = 2
RETURN
ENDIF
READ(uni,fmt='(f8.2,f8.4,f10.6,2i6)') zmesh, xmin, dx, mesh, nwf
IF( mesh > size(ap%rps, 1) ) THEN
ierr = 3
RETURN
ENDIF
IF( nwf > size(ap%rps, 2) ) THEN
ierr = 4
RETURN
ENDIF
DO j = 0, lmax
READ(uni,fmt="(A16,i1)") strdum, l
READ(uni,'(4e16.8)') (vnl(i,j+1), i=1,mesh)
ENDDO
IF (nlcc) THEN
READ(uni,fmt='(4e16.8)') (rho_core(i), i=1,mesh)
ENDIF
DO j = 1, nwf
READ(uni,fmt="(A16,a2)") strdum,el(j)
READ(uni,fmt='(i5,f6.2)') ll(j),oc(j)
READ(uni,fmt='(4e16.8)') (chi(i,j), i=1,mesh)
ENDDO
ap%zv = zval
ap%nchan = lmax+1
ap%mesh = mesh
ap%rw = 0.0d0
ap%vnl = 0.0d0
ap%vrps = 0.0d0
fac = 0.5d0
! WRITE(6,*) ' DEBUG ', ap%lloc, ap%numeric, ap%nbeta, ap%raggio, ap%zv
DO i = 1, mesh
r = exp(xmin+dble(i-1)*dx)/zmesh
ap%rw(i) = r
DO j = 1, lmax+1
ap%vnl(i,j) = vnl(i,j) * fac
ENDDO
ENDDO
IF( minval( ap%rw(1:mesh) ) <= 0.0d0 ) THEN
ierr = 5
RETURN
ENDIF
ap%dx = dx
ap%rab = ap%dx * ap%rw
ap%vloc(:) = ap%vnl(:,ap%lloc)
ap%lrps(1:nwf) = ll(1:nwf)
ap%oc = 0.0d0
ap%nrps = nwf
ap%mesh = mesh
ap%rps = 0.0d0
! fac = 1.0d0/SQRT(fpi)
fac = 1.0d0
DO i = 1, mesh
r = exp(xmin+dble(i-1)*dx)/zmesh
DO j = 1, nwf
ap%rps(i,j) = chi(i,j) * fac
ENDDO
ENDDO
DO l = 1, ap%nbeta
il=ap%lll(l) + 1 ! find out the angular momentum (il-1) of the component stored
! in position l
DO i = 1, mesh
ap%vrps(i,l) = ( ap%vnl(i,il) - ap%vloc(i) ) * ap%rps(i,il)
ENDDO
ENDDO
IF( nlcc ) THEN
ap%rhoc = 0.0d0
DO i = 1, mesh
r = exp(xmin+dble(i-1)*dx)/zmesh
ap%rhoc(i) = rho_core(i)
ENDDO
ENDIF
RETURN
END SUBROUTINE read_giannoz
!=----------------------------------------------------------------------------=!
SUBROUTINE ap_info( ap )
TYPE (pseudo_ncpp), INTENT(in) :: ap
INTEGER :: in1, in2, in3, in4, m, il, ib, l, i
IF (ap%nbeta > 0) THEN
WRITE(6,10) ap%pottyp
IF (ap%tmix) THEN
WRITE(6,107)
WRITE(6,106) (ap%lll(l),l=1,ap%nbeta)
WRITE(6,105) (ap%wgv(l),l=1,ap%nbeta)
ELSE
WRITE(6,50) ap%lloc
ENDIF
WRITE(6,60) (ap%lll(l),l=1,ap%nbeta)
ELSE
! ... A local pseudopotential has been read.
WRITE(6,11) ap%pottyp
WRITE(6,50) ap%lloc
ENDIF
10 FORMAT( 3X,'Type is ',A10,' and NONLOCAL. ')
107 FORMAT( 3X,'Mixed reference potential:')
106 FORMAT( 3X,' L :',3(9X,i1))
105 FORMAT( 3X,' Weight:',3(2X,F8.5))
50 FORMAT( 3X,'Local component is ..... : ',I3)
60 FORMAT( 3X,'Non local components are : ',4I3)
11 FORMAT( 3X,'Type is ',A10,' and LOCAL. ')
20 FORMAT( 3X,'Pseudo charge : ',F8.3,', pseudo radius : ',F8.3)
WRITE(6,20) ap%zv
IF( ap%pottyp /= 'ANALYTIC' ) THEN
WRITE(6,131) ap%nchan, ap%mesh, ap%dx
in1=1
in2=ap%mesh/4
in3=ap%mesh/2
in4=ap%mesh
WRITE(6,132)
WRITE(6,120) in1,ap%rw(in1),(ap%vnl(in1,m),m=1,ap%nchan)
WRITE(6,120) in2,ap%rw(in2),(ap%vnl(in2,m),m=1,ap%nchan)
WRITE(6,120) in3,ap%rw(in3),(ap%vnl(in3,m),m=1,ap%nchan)
WRITE(6,120) in4,ap%rw(in4),(ap%vnl(in4,m),m=1,ap%nchan)
131 FORMAT(/, 3X,'Pseudopotentials Grid : Channels = ',I2,&
', Mesh = ',I5,/,30X,'dx = ',F16.14)
132 FORMAT( 3X,'point radius pseudopotential')
120 FORMAT(I8,F15.10,5F10.6)
ELSE
WRITE(6,25) ap%igau
WRITE(6,30)
WRITE(6,104) ap%wrc(1),ap%rc(1),ap%wrc(2),ap%rc(2)
25 FORMAT(/, 3X,'Gaussians used : ',I2,'. Parameters are : ')
30 FORMAT( 3X,'C (core), Alfa(core) : ')
104 FORMAT(4(3X,F8.4))
WRITE(6,40)
DO il=1,3
DO ib=1,ap%igau
WRITE(6,103) ap%rcl(ib,il),ap%al(ib,il),ap%bl(ib,il)
ENDDO
ENDDO
40 FORMAT( 3X,'Hsc radii and coeff. A and B :')
103 FORMAT(3X,F8.4,2(3X,F15.7))
ENDIF
IF( ap%nrps > 0 .and. ap%mesh > 0 ) THEN
WRITE(6,141) ap%nrps, ap%mesh, ap%dx
in1=1
in2=ap%mesh/4
in3=ap%mesh/2
in4=ap%mesh
WRITE(6,145) (ap%oc(i),i=1,ap%nrps)
WRITE(6,142)
WRITE(6,120) in1,ap%rw(in1),(ap%rps(in1,m),m=1,ap%nrps)
WRITE(6,120) in2,ap%rw(in2),(ap%rps(in2,m),m=1,ap%nrps)
WRITE(6,120) in3,ap%rw(in3),(ap%rps(in3,m),m=1,ap%nrps)
WRITE(6,120) in4,ap%rw(in4),(ap%rps(in4,m),m=1,ap%nrps)
ENDIF
141 FORMAT(/, 3X,'Atomic wavefunction Grid : Channels = ',I2,&
', Mesh = ',I5,/,30X,'dx = ',F16.14)
142 FORMAT( 3X,'point radius wavefunction')
145 FORMAT( 3X,'Channels occupation number : ',5F10.4)
IF( ap%tnlcc ) THEN
WRITE(6,151) ap%mesh, ap%dx
in1 = 1
in2 = ap%mesh / 4
in3 = ap%mesh / 2
in4 = ap%mesh
WRITE(6,152)
WRITE(6,120) in1,ap%rw(in1),ap%rhoc(in1)
WRITE(6,120) in2,ap%rw(in2),ap%rhoc(in2)
WRITE(6,120) in3,ap%rw(in3),ap%rhoc(in3)
WRITE(6,120) in4,ap%rw(in4),ap%rhoc(in4)
ENDIF
151 FORMAT(/, 3X,'Core correction Grid : Mesh = ',I5, &
', dx = ',F16.14)
152 FORMAT( 3X,'point radius rho core')
RETURN
END SUBROUTINE ap_info
!=----------------------------------------------------------------------------=!
REAL(dp) FUNCTION calculate_dx( a, m )
REAL(dp), INTENT(in) :: a(:)
INTEGER, INTENT(in) :: m
INTEGER :: n
REAL(dp) :: ra, rb
n = min( size( a ), m )
ra = a(1)
rb = a(n)
calculate_dx = log( rb / ra ) / dble( n - 1 )
WRITE(6,*) 'amesh (dx) = ', calculate_dx
RETURN
END FUNCTION calculate_dx
SUBROUTINE read_atomic_wf( iunit, ap, err_msg, ierr)
USE parser, ONLY: field_count
IMPLICIT NONE
INTEGER, INTENT(in) :: iunit
TYPE (pseudo_ncpp), INTENT(inout) :: ap
CHARACTER(len=*) :: err_msg
INTEGER, INTENT(out) :: ierr
!
CHARACTER(len=80) :: input_line
INTEGER :: i, j, m, strlen, info, nf, mesh
REAL(dp) :: rdum
! ... read atomic wave functions
! ... nchan : indicate number of atomic wave functions ( s p d )
ierr = 0
err_msg = ' error while reading atomic wf '
ap%rps = 0.0_dp
ap%nrps = 0
ap%oc = 0.0d0
ap%lrps = 0
! this is for local pseudopotentials
IF( ap%nbeta == 0 ) RETURN
READ(iunit,'(A80)',end=100) input_line
CALL field_count(nf, input_line)
strlen = len_trim(input_line)
IF( nf == 2 ) THEN
READ(input_line(1:strlen),*,IOSTAT=ierr) mesh, ap%nrps
ELSE
READ(input_line(1:strlen),*,IOSTAT=ierr) mesh, ap%nrps, ( ap%oc(j), j=1, min(ap%nrps,size(ap%oc)) )
ENDIF
IF( ap%nrps > size(ap%rps,2) ) THEN
ierr = 2
WRITE( 6, * ) ' nchan = (wf) ', ap%nrps
err_msg = ' NCHAN NOT PROGRAMMED '
GOTO 110
ENDIF
IF( mesh > size(ap%rw) .or. mesh < 0) THEN
ierr = 4
err_msg = ' WAVMESH OUT OF RANGE '
GOTO 110
ENDIF
DO j = 1, mesh
READ(iunit,*,IOSTAT=ierr) rdum, (ap%rps(j,m),m=1,ap%nrps)
IF( ap%mesh == 0 ) ap%rw(j) = rdum
IF( abs(rdum - ap%rw(j))/(rdum+ap%rw(j)) > TOLMESH ) THEN
ierr = 5
err_msg = ' radial meshes do not match '
GOTO 110
ENDIF
ENDDO
IF( ap%mesh == 0 ) THEN
ap%mesh = mesh
ap%dx = calculate_dx( ap%rw, ap%mesh )
ap%rab = ap%dx * ap%rw
ENDIF
GOTO 110
100 ierr = 1
110 CONTINUE
RETURN
END SUBROUTINE read_atomic_wf
!=----------------------------------------------------------------------------=!
SUBROUTINE read_numeric_pp( iunit, ap, err_msg, ierr)
IMPLICIT NONE
INTEGER, INTENT(in) :: iunit
TYPE (pseudo_ncpp), INTENT(inout) :: ap
CHARACTER(len=*) :: err_msg
INTEGER, INTENT(out) :: ierr
!
CHARACTER(len=80) :: input_line
INTEGER :: i, j, m, strlen, info, nf, l, ll
! ... read numeric atomic pseudopotential
! ... nchan : indicate number of atomic wave functions ( s p d )
ierr = 0
err_msg = ' error while reading atomic numeric pseudo '
IF(ap%tmix) THEN
READ(iunit,*) (ap%wgv(l),l=1,ap%nbeta)
ENDIF
READ(iunit,*,IOSTAT=ierr) ap%zv
READ(iunit,*,IOSTAT=ierr) ap%mesh, ap%nchan
IF((ap%nchan > size(ap%vnl,2) ) .or. (ap%nchan < 1)) THEN
ierr = 1
WRITE( 6, * ) ' nchan (pp) = ', ap%nchan
err_msg = ' NCHAN NOT PROGRAMMED '
GOTO 110
ENDIF
IF((ap%mesh > size(ap%rw) ) .or. (ap%mesh < 0)) THEN
info = 2
err_msg = ' NPOTMESH OUT OF RANGE '
GOTO 110
ENDIF
ap%rw = 0.0d0
ap%vnl = 0.0d0
ap%vloc = 0.0d0
ap%vrps = 0.0d0
DO j = 1, ap%mesh
READ(iunit,*,IOSTAT=ierr) ap%rw(j), (ap%vnl(j,l),l=1,ap%nchan)
ENDDO
IF( minval( ap%rw(1:ap%mesh) ) <= 0.0d0 ) THEN
info = 30
err_msg = ' ap rw too small '
GOTO 110
ENDIF
! ... mixed reference potential is in vr(lloc)
IF(ap%tmix) THEN
DO j=1,ap%mesh
ap%vnl(j,ap%lloc)= 0.d0
DO l=1,ap%nchan
IF(l /= ap%lloc) THEN
ap%vnl(j,ap%lloc)= ap%vnl(j,ap%lloc) + ap%wgv(l) * ap%vnl(j,l)
ENDIF
ENDDO
ENDDO
ENDIF
ap%vloc(:) = ap%vnl(:,ap%lloc)
ap%dx = calculate_dx( ap%rw, ap%mesh )
ap%rab = ap%dx * ap%rw
CALL read_atomic_wf( iunit, ap, err_msg, ierr)
IF( ierr /= 0 ) GOTO 110
DO l = 1, ap%nbeta
ll=ap%lll(l) + 1
ap%vrps(:,l) = ( ap%vnl(:,ll) - ap%vloc(:) ) * ap%rps(:,ll)
ENDDO
IF(ap%tnlcc) THEN
CALL read_atomic_cc( iunit, ap, err_msg, ierr)
IF( ierr /= 0 ) GOTO 110
ENDIF
GOTO 110
100 ierr = 1
110 CONTINUE
RETURN
END SUBROUTINE read_numeric_pp
!
SUBROUTINE read_head_pp( iunit, ap, err_msg, ierr)
IMPLICIT NONE
INTEGER, INTENT(in) :: iunit
TYPE (pseudo_ncpp), INTENT(inout) :: ap
CHARACTER(len=*) :: err_msg
INTEGER, INTENT(out) :: ierr
!
INTEGER :: i, l
! ... read pseudo header
ierr = 0
err_msg = ' error while reading header pseudo '
ap%lll = 0
READ(iunit, *) ap%tnlcc, ap%tmix
READ(iunit, *) ap%pottyp, ap%lloc, ap%nbeta, (ap%lll(l), l = 1, min(ap%nbeta, size(ap%lll)) )
ap%lll = ap%lll - 1
IF( ap%nbeta > size(ap%lll) .or. ap%nbeta < 0 ) THEN
ierr = 1
err_msg = 'LNL out of range'
GOTO 110
ENDIF
IF( ap%lloc < 0 .or. ap%lloc > size(ap%vnl,2) ) THEN
ierr = 3
err_msg = 'LLOC out of range'
GOTO 110
ENDIF
IF( ap%tmix .and. ap%pottyp /= 'NUMERIC' ) THEN
ierr = 4
err_msg = 'tmix not implemented for pseudo ' // ap%pottyp
GOTO 110
ENDIF
DO l = 2, ap%nbeta
IF( ap%lll(l) <= ap%lll(l-1)) THEN
ierr = 5
err_msg =' NONLOCAL COMPONENTS MUST BE GIVEN IN ASCENDING ORDER'
GOTO 110
ENDIF
ENDDO
DO l = 1, ap%nbeta
IF( ap%lll(l)+1 == ap%lloc) THEN
ierr = 6
err_msg = ' LLOC.EQ.L NON LOCAL!!'
GOTO 110
ENDIF
ENDDO
GOTO 110
100 ierr = 1
110 CONTINUE
RETURN
END SUBROUTINE read_head_pp
!=----------------------------------------------------------------------------=!
SUBROUTINE read_analytic_pp( iunit, ap, err_msg, ierr)
IMPLICIT NONE
INTEGER, INTENT(in) :: iunit
TYPE (pseudo_ncpp), INTENT(inout) :: ap
CHARACTER(len=*) :: err_msg
INTEGER, INTENT(out) :: ierr
!
INTEGER :: i, l
! ... read analytic pseudo gaussians
ierr = 0
err_msg = ' error while reading atomic analytic pseudo '
READ(iunit,*,IOSTAT=ierr) ap%zv, ap%igau
ap%mesh = 0
ap%nchan = 0
ap%dx = 0.0d0
ap%rab = 0.0d0
ap%rw = 0.0d0
ap%vnl = 0.0d0
ap%vloc = 0.0d0
ap%vrps = 0.0d0
SELECT CASE (ap%igau)
CASE ( 1 )
READ(iunit,*,IOSTAT=ierr) ap%rc(1)
ap%wrc(1) = 1.d0
ap%wrc(2) = 0.d0
ap%rc(2) = 0.d0
CASE ( 3 )
READ(iunit,*,IOSTAT=ierr) ap%wrc(1), ap%rc(1), ap%wrc(2), ap%rc(2)
CASE DEFAULT
ierr = 1
err_msg = ' IGAU NOT PROGRAMMED '
GOTO 110
END SELECT
DO l=1,3
DO i=1,ap%igau
READ(iunit,*,IOSTAT=ierr) ap%rcl(i,l), ap%al(i,l), ap%bl(i,l)
ENDDO
ENDDO
CALL read_atomic_wf( iunit, ap, err_msg, ierr)
IF( ierr /= 0 ) GOTO 110
IF(ap%tnlcc) THEN
CALL read_atomic_cc( iunit, ap, err_msg, ierr)
IF( ierr /= 0 ) GOTO 110
ENDIF
! ... Analytic pseudo are not supported anymore, conversion
! ... to numeric form is forced
CALL analytic_to_numeric( ap )
GOTO 110
100 ierr = 1
110 CONTINUE
RETURN
END SUBROUTINE read_analytic_pp
!=----------------------------------------------------------------------------=!
SUBROUTINE read_atomic_cc( iunit, ap, err_msg, ierr)
IMPLICIT NONE
INTEGER, INTENT(in) :: iunit
TYPE (pseudo_ncpp), INTENT(inout) :: ap
CHARACTER(len=*) :: err_msg
INTEGER, INTENT(out) :: ierr
!
CHARACTER(len=80) :: input_line
INTEGER :: j, mesh
REAL(dp) :: rdum
! ... read atomic core
ierr = 0
err_msg = ' error while reading atomic core pseudo '
ap%rhoc = 0.0d0
READ(iunit,*,IOSTAT=ierr) mesh
IF(mesh > size(ap%rw) .or. mesh < 0 ) THEN
ierr = 17
err_msg = ' CORE CORRECTION MESH OUT OF RANGE '
GOTO 110
ENDIF
DO j = 1, mesh
READ(iunit,*,IOSTAT=ierr) rdum, ap%rhoc(j)
IF( ap%mesh == 0 ) ap%rw(j) = rdum
IF( abs(rdum - ap%rw(j))/(rdum+ap%rw(j)) > TOLMESH ) THEN
ierr = 5
err_msg = ' core cor. radial mesh does not match '
GOTO 110
ENDIF
ENDDO
IF( ap%mesh == 0 ) THEN
ap%mesh = mesh
ap%dx = calculate_dx( ap%rw, ap%mesh )
ap%rab = ap%dx * ap%rw
ENDIF
GOTO 110
100 ierr = 1
110 CONTINUE
RETURN
END SUBROUTINE read_atomic_cc
END MODULE fpmd2upf_module
PROGRAM fpmd2upf
!
! Convert a pseudopotential written in the FPMD format
! to unified pseudopotential format
!
USE kinds
USE fpmd2upf_module
USE parameters
USE upf
IMPLICIT NONE
TYPE (pseudo_ncpp) :: ap
CHARACTER(len=256) :: psfile
CHARACTER(len=2) :: wfl( 10 )
REAL(8) :: wfoc( 10 )
INTEGER :: nsp, nspnl, i, lloc, l, ir, iv, kkbeta
REAL(8) :: rmax = 10
REAL(8) :: vll
REAL(8), ALLOCATABLE :: aux(:)
NAMELIST / fpmd_pseudo / psfile, nwfs, wfl, wfoc, psd, &
iexch, icorr, igcx, igcc, zp
! ... end of declarations
CALL input_from_file()
READ( 5, fpmd_pseudo )
nsp = 1
CALL read_pseudo_fpmd(ap, psfile)
WRITE(generated, '("Generated using unknown code")')
WRITE(date_author,'("Author: unknown Generation date: as well")')
comment = 'Info: automatically converted from CPMD format'
rcloc = 0.0d0
ALLOCATE( els(nwfs), oc(nwfs), epseu(nwfs) )
ALLOCATE( lchi(nwfs), nns(nwfs) )
ALLOCATE( rcut (nwfs), rcutus (nwfs) )
els = '?'
oc = 0.0d0
DO i = 1, nwfs
els(i) = wfl(i)
oc(i) = wfoc(i)
lchi(i) = i - 1
nns (i) = 0
rcut(i) = 0.0d0
rcutus(i)= 0.0d0
epseu(i) = 0.0d0
ENDDO
pseudotype = 'NC'
nlcc = ap%tnlcc
IF( ap%zv > 0.0d0 ) zp = ap%zv
etotps = 0.0d0
lloc = ap%lloc
lmax = max( maxval( ap%lll( 1:ap%nbeta ) ), ap%lloc - 1 )
nbeta = ap%nbeta
mesh = ap%mesh
ntwfc = nwfs
ALLOCATE( elsw(ntwfc), ocw(ntwfc), lchiw(ntwfc) )
DO i = 1, nwfs
lchiw(i) = lchi(i)
ocw(i) = oc(i)
elsw(i) = els(i)
ENDDO
ALLOCATE(rab(mesh))
ALLOCATE( r(mesh))
r = ap%rw
ap%dx = calculate_dx( ap%rw, ap%mesh )
rab = ap%rw * ap%dx
WRITE(6,*) ap%lloc, ap%lll( 1:ap%nbeta ) , ap%nbeta, ap%dx
ALLOCATE (rho_atc(mesh))
IF (nlcc) rho_atc = ap%rhoc
ALLOCATE (vloc0(mesh))
! the factor 2 converts from Hartree to Rydberg
vloc0(:) = ap%vloc * 2.0d0
IF (nbeta > 0) THEN
ALLOCATE(ikk2(nbeta), lll(nbeta))
kkbeta = mesh
DO ir = 1,mesh
IF ( r(ir) > rmax ) THEN
kkbeta=ir
exit
ENDIF
ENDDO
ikk2(:) = kkbeta
ALLOCATE(aux(kkbeta))
ALLOCATE(betar(mesh,nbeta))
ALLOCATE(qfunc(mesh,nbeta,nbeta))
ALLOCATE(dion(nbeta,nbeta))
ALLOCATE(qqq (nbeta,nbeta))
qfunc(:,:,:)=0.0d0
dion(:,:) =0.d0
qqq(:,:) =0.d0
iv = 0
DO i = 1, nwfs
l = lchi(i)
IF ( l /= (lloc-1) ) THEN
iv = iv + 1
lll( iv ) = l
DO ir = 1, kkbeta
! the factor 2 converts from Hartree to Rydberg
betar(ir, iv) = 2.d0 * ap%vrps( ir, iv )
aux(ir) = ap%rps(ir, (l+1) ) * betar(ir, iv)
ENDDO
CALL simpson2(kkbeta, aux(1), rab(1), vll)
dion(iv,iv) = 1.0d0/vll
WRITE(6,*) aux(2), rab(2), kkbeta, vll
ENDIF
ENDDO
ENDIF
ALLOCATE (rho_at(mesh))
rho_at = 0.d0
DO i = 1, nwfs
rho_at(:) = rho_at(:) + ocw(i) * ap%rps(:, i) ** 2
ENDDO
ALLOCATE (chi(mesh,ntwfc))
chi = ap%rps
! ----------------------------------------------------------
WRITE (6,'(a)') 'Pseudopotential successfully converted'
! ----------------------------------------------------------
CALL write_upf_v1( 10 )
100 CONTINUE
END PROGRAM fpmd2upf
!----------------------------------------------------------------------
SUBROUTINE simpson2(mesh,func,rab,asum)
!-----------------------------------------------------------------------
!
! simpson's rule integrator for function stored on the
! radial logarithmic mesh
!
IMPLICIT NONE
INTEGER :: i, mesh
real(8) :: rab(mesh), func(mesh), f1, f2, f3, r12, asum
! routine assumes that mesh is an odd number so run check
! if ( mesh+1 - ( (mesh+1) / 2 ) * 2 .ne. 1 ) then
! write(*,*) '***error in subroutine radlg'
! write(*,*) 'routine assumes mesh is odd but mesh =',mesh+1
! stop
! endif
asum = 0.0d0
r12 = 1.0d0 / 12.0d0
f3 = func(1) * rab(1) * r12
DO i = 2,mesh-1,2
f1 = f3
f2 = func(i) * rab(i) * r12
f3 = func(i+1) * rab(i+1) * r12
asum = asum + 4.0d0*f1 + 16.0d0*f2 + 4.0d0*f3
ENDDO
RETURN
END SUBROUTINE simpson2
!
! Description of the Native FPMD pseudopotential format
!
! The format of the file must be as follows
! (lowercase text and }'s are comments):
!
! When POTTYP = 'ANALYTIC' the layout is:
!
! TCC TMIX additional stuff on each line is ignored
! POTTYP LLOC LNL ( INDL(i), i = 1, LNL )
! ( WGV(i), i = 1, LNL ) this line only if tmix(is) is true
! ZV IGAU igau must be 1 or 3 }
! WRC(1) RC(1) WRC(2) RC(2) this line if igau = 3 }
! RC(1) this one if igau = 1 }
! RCL(1,1) AL(1,1) BL(1,1) } } this
! ... ... ... } l = 0 } section
! RCL(IGAU,1) AL(IGAU,1) BL(IGAU,1) } } only if
! RCL(1,2) AL(1,2) BL(1,2) } } pottyp is
! ... ... ... } l = 1 } 'ANALYTIC'
! RCL(IGAU,2) AL(IGAU,2) BL(IGAU,2) } }
! RCL(1,3) AL(1,3) BL(1,3) } }
! ... ... ... } l = 2 }
! RCL(IGAU,3) AL(IGAU,3) BL(IGAU,3) } }
! NMESH NCHAN }
! RW( 1 ) ( RPS( 1, j ), j = 1, NCHAN ) } pseudowave
! ... ... ... }
! RW( NMESH ) ( RPS( NMESH, j ), j = 1, NCHAN ) }
!
!
! When POTTYP = 'NUMERIC' the layout is:
!
! TCC TMIX additional stuff on each line is ignored
! POTTYP LLOC LNL ( INDL(i), i = 1, LNL )
! ( WGV(i), i = 1, LNL ) this line only if tmix(is) is true
! ZV }
! NMESH NCHAN } this if
! RW( 1 ) ( VR( 1, j ), j = 1, NCHAN ) } pottyp is
! ... ... ... } 'NUMERIC'
! RW( NMESH ) ( VR( NMESH, j ), j = 1, NCHAN ) }
! NMESH NCHAN }
! RW( 1 ) ( RPS( 1, j ), j = 1, NCHAN ) } pseudowave
! ... ... ... }
! RW( NMESH ) ( RPS( NMESH, j ), j = 1, NCHAN ) }
!
! DETAILED DESCRIPTION OF INPUT PARAMETERS:
!
! TCC (logical) True if Core Correction are required for this
! pseudo
!
! TMIX (logical) True if we want to mix nonlocal pseudopotential
! components
!
! WGV(i) (real) wheight of the nonlocal components in the
! pseudopotential mixing scheme
! These parameters are present only if TMIX = .TRUE.
! 1 <= i <= LNL
!
! POTTYP (character) pseudopotential type
! pottyp = 'ANALYTIC' : use an analytic expression
! pottyp = 'NUMERIC' : read values from a table
!
! ZV (integer) valence for each species
!
! IGAU (integer) number of Gaussians in the pseudopotentials
! expression used only if pottyp='ANALYTIC'
!
! parameters from Bachelet-Hamann-Schluter's table:
!
! WRC(2) (real) c1, c2 (core) parameters
! RC(2) (real) alpha1, alpha2 parameters
!
! RCL(i,3) (real) alpha1, alpha2, alpha3 for each angular momentum
! 1 <= i <= IGAU
! AL(i,3) (real) parameters for each angular momentum
! 1 <= i <= IGAU
! BL(i,3) (real) parameters for each angular momentum
! 1 <= i <= IGAU
!
! nonlocality
! IGAU (integer) number of Gaussians for analytic pseudopotentials
! LLOC (integer) index of the angular momentum component added to
! the local part ( s = 1, p = 2, d = 3 )
! LNL (integer) number of non local component
! INDL(i) (integer) indices of non local components
! 1 <= i <= LNL
! ( 1 3 means s and d taken as non local )
!
! pseudo grids
! NMESH (integer) number of points in the mesh mesh
! NCHAN (integer) numbero of colums, radial components
! RW(i) (real) distance from the core in A.U. (radial mesh)
! 1 <= i <= NMESH
! RPS(i,j) (real) Atomic pseudo - wavefunctions
! 1 <= i <= NMESH ; 1 <= j <= NCHAN
! VP(i,j) (real) Atomic pseudo - potential
! 1 <= i <= NMESH ; 1 <= j <= NCHAN
!
! ----------------------------------------------
! END manual
espresso-5.1/upftools/upf2casino.f90 0000644 0001750 0001750 00000003413 12341373034 015547 0 ustar mba mba !
! Copyright (C) 2011 Simon Binnie
! This file is distributed under the terms of the
! GNU General Public License. See the file 'License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------------
PROGRAM upf2casino
!---------------------------------------------------------------------
!
! Convert a pseudopotential written in UFP
! format to CASINO tabulated format
USE upf_module
USE radial_grids, ONLY : radial_grid_type, deallocate_radial_grid, &
& nullify_radial_grid
USE pseudo_types, ONLY : nullify_pseudo_upf
USE casino_pp
IMPLICIT NONE
INTEGER :: ierr
TYPE(pseudo_upf) :: upf_in
TYPE(radial_grid_type) :: grid
CALL nullify_pseudo_upf ( upf_in )
CALL nullify_radial_grid ( grid )
WRITE(0,*) 'UPF2CASINO Converter'
WRITE(0,*) 'Usage: ./upf2casino < pp_in.UPF > pp_out.dat'
WRITE(0,*) 'All pseudopotential files generated should be &
&thoroughly checked.'
WRITE(0,*) 'In paticular make sure the local channel chosen&
& in the CASINO pp file is what you expected.'
CALL read_upf(upf_in, grid, ierr, 5)
IF (upf_in%typ /= 'NC') THEN
WRITE(0,*) ''
WRITE(0,*) 'WRONG PSEUDOPOTENTIAL!'
WRITE(0,*) 'Only norm-conserving pps can be used in CASINO!'
STOP
ENDIF
WRITE(0,*) "Number of grid points: ", grid%mesh
WRITE(0,*) "Number of KB projectors: ", upf_in%nbeta
WRITE(0,*) "Channel(s) of KB projectors: ", upf_in%lll
WRITE(0,*) "Number of channels to be re-constructed: ", upf_in%nbeta+1
CALL conv_upf2casino(upf_in,grid)
CALL write_casino_tab(upf_in,grid)
DEALLOCATE(vnl)
CALL deallocate_radial_grid(grid)
CALL deallocate_pseudo_upf(upf_in)
STOP
END PROGRAM upf2casino
espresso-5.1/upftools/make.depend 0000644 0001750 0001750 00000003026 12341373034 015254 0 ustar mba mba casino2upf.o : ../Modules/pseudo_types.o
casino2upf.o : ../Modules/write_upf_v2.o
casino2upf.o : casino_pp.o
casino_pp.o : ../Modules/funct.o
casino_pp.o : ../Modules/kind.o
casino_pp.o : ../Modules/radial_grids.o
casino_pp.o : ../Modules/upf.o
cpmd2upf.o : ../Modules/constants.o
cpmd2upf.o : ../Modules/pseudo_types.o
cpmd2upf.o : ../Modules/write_upf_v2.o
fhi2upf.o : ../Modules/constants.o
fhi2upf.o : ../Modules/funct.o
fhi2upf.o : ../Modules/pseudo_types.o
fhi2upf.o : ../Modules/write_upf_v2.o
fpmd2upf.o : ../Modules/kind.o
fpmd2upf.o : ../Modules/parameters.o
fpmd2upf.o : ../Modules/parser.o
fpmd2upf.o : ../Modules/radial_grids.o
fpmd2upf.o : write_upf.o
interpolate.o : ../Modules/funct.o
interpolate.o : ../Modules/splinelib.o
interpolate.o : write_upf.o
ncpp2upf.o : ../Modules/funct.o
ncpp2upf.o : write_upf.o
oldcp2upf.o : write_upf.o
read_upf_tofile.o : ../Modules/constants.o
read_upf_tofile.o : ../Modules/pseudo_types.o
read_upf_tofile.o : ../Modules/radial_grids.o
read_upf_tofile.o : ../Modules/upf.o
rrkj2upf.o : ../Modules/constants.o
rrkj2upf.o : write_upf.o
upf2casino.o : ../Modules/pseudo_types.o
upf2casino.o : ../Modules/radial_grids.o
upf2casino.o : ../Modules/upf.o
upf2casino.o : casino_pp.o
upf2upf2.o : ../Modules/pseudo_types.o
upf2upf2.o : ../Modules/radial_grids.o
upf2upf2.o : ../Modules/read_upf_v1.o
upf2upf2.o : ../Modules/write_upf_v2.o
vanderbilt.o : ../Modules/constants.o
vanderbilt.o : write_upf.o
virtual.o : ../Modules/funct.o
virtual.o : ../Modules/splinelib.o
virtual.o : read_upf.o
virtual.o : write_upf.o
espresso-5.1/environment_variables 0000644 0001750 0001750 00000006434 12341373036 015632 0 ustar mba mba # environment_variables -- settings for running Quantum ESPRESSO examples
######## YOU MAY NEED TO EDIT THIS FILE TO MATCH YOUR CONFIGURATION ########
# BIN_DIR = path of compiled executables
# Usually this is $PREFIX/bin, where $PREFIX is the root of the
# Quantum ESPRESSO source tree.
# PSEUDO_DIR = path of pseudopotentials required by the examples
# if required pseudopotentials are not found in $PSEUDO_DIR,
# example scripts will try to download them from NETWORK_PSEUDO
# TMP_DIR = temporary directory to be used by the examples
# Make sure that it is writable by you and that it doesn't contain
# any valuable data (EVERYTHING THERE WILL BE DESTROYED)
# The following should be good for most cases
PREFIX=`cd ../../.. ; pwd`
BIN_DIR=$PREFIX/bin
PSEUDO_DIR=$PREFIX/pseudo
# Beware: everything in $TMP_DIR will be destroyed !
TMP_DIR=$PREFIX/tempdir
# There should be no need to change anything below this line
NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/
# wget or curl needed if some PP has to be downloaded from web site
# script wizard will surely find a better way to find what is available
if test "`which curl`" = "" ; then
if test "`which wget`" = "" ; then
echo "wget or curl not found: will not be able to download missing PP"
else
WGET="wget -O"
# echo "wget found"
fi
else
WGET="curl -o"
# echo "curl found"
fi
# To run the ESPRESSO programs on a parallel machine, you may have to
# add the appropriate commands (poe, mpirun, mpprun...) and/or options
# (specifying number of processors, pools...) before and after the
# executable's name. That depends on how your machine is configured.
# For example on an IBM SP4:
#
# poe pw.x -procs 4 < file.in > file.out
# ^^^ PARA_PREFIX ^^^^^^^^ PARA_POSTFIX
#
# To run on a single processor, you can usually leave them empty.
# BEWARE: most tests and examples are devised to be run serially or on
# a small number of processors; do not use tests and examples to benchmark
# parallelism, do not run on too many processors
PARA_PREFIX="mpirun -np 2"
PARA_PREFIX=" "
#
# available flags:
# -ni n number of images (or -nimage)
# (only for NEB; for PHonon, see below)
# -nk n number of pools (or -npool, -npools)
# -nb n number of band groups (or -nbgrp,-nband_group)
# -nt n number of task groups (or -ntg, -ntask_groups)
# -nd n number of processors for linear algebra
# (or -ndiag, -northo)
#
PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
#
# The following variables are used for image parallelization of PHonon
# (see example in PHonon/examples/Image_example)
# NB: the number of processors in PARA_IMAGE_PREFIX is the product of the
# number of processors in PARA_PREFIX and the number of images in
# PARA_IMAGE_POSTFIX
#
PARA_IMAGE_POSTFIX="-ni 2 $PARA_POSTFIX"
PARA_IMAGE_PREFIX="mpirun -np 4"
# function to test the exit status of a job
check_failure () {
# usage: check_failure $?
if test $1 != 0
then
$ECHO "Error condition encountered during test: exit status = $1"
$ECHO "Aborting"
exit 1
fi
}
espresso-5.1/License 0000644 0001750 0001750 00000043131 12341373036 012613 0 ustar mba mba GNU GENERAL PUBLIC LICENSE
Version 2, June 1991
Copyright (C) 1989, 1991 Free Software Foundation, Inc.
59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
Everyone is permitted to copy and distribute verbatim copies
of this license document, but changing it is not allowed.
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When we speak of free software, we are referring to freedom, not
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TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
0. This License applies to any program or other work which contains
a notice placed by the copyright holder saying it may be distributed
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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.
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to attach them to the start of each source file to most effectively
convey 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
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(at your option) any later version.
This program is distributed in the hope that it will be useful,
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Also add information on how to contact you by electronic and paper mail.
If the program is interactive, make it output a short notice like this
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Gnomovision version 69, Copyright (C) year name of author
Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
This is free software, and you are welcome to redistribute it
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The hypothetical commands `show w' and `show c' should show the appropriate
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mouse-clicks or menu items--whatever suits your program.
You should also get your employer (if you work as a programmer) or your
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necessary. Here is a sample; alter the names:
Yoyodyne, Inc., hereby disclaims all copyright interest in the program
`Gnomovision' (which makes passes at compilers) written by James Hacker.
, 1 April 1989
Ty Coon, President of Vice
This 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 Library General
Public License instead of this License.
espresso-5.1/COUPLE/ 0000755 0001750 0001750 00000000000 12341373041 012267 5 ustar mba mba espresso-5.1/COUPLE/tests/ 0000755 0001750 0001750 00000000000 12341373041 013431 5 ustar mba mba espresso-5.1/COUPLE/tests/metal.pw.c-0.ref 0000644 0001750 0001750 00000025521 12341373026 016244 0 ustar mba mba Calling PW library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 15 15 4 108 108 19
Max 16 16 5 110 110 22
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 12, 6)
NL pseudopotentials 0.00 Mb ( 12, 4)
Each V/rho on FFT grid 0.01 Mb ( 450)
Each G-vector array 0.00 Mb ( 110)
G-vector shells 0.00 Mb ( 29)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.00 Mb ( 12, 24)
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.05 Mb ( 450, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.3 secs
total energy = -4.18547348 Ry
Harris-Foulkes estimate = -4.18624128 Ry
estimated scf accuracy < 0.00592505 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -4.18546703 Ry
Harris-Foulkes estimate = -4.18549536 Ry
estimated scf accuracy < 0.00046567 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.3
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2687 24.1726
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8471 20.1256 22.7027
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9948
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7420 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2921 22.3025
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4592
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5665
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3755
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3017
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3127
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546963 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161250 Ry
hartree contribution = 0.01022676 Ry
xc contribution = -1.63496626 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.54
-0.00009883 0.00000000 0.00000000 -14.54 0.00 0.00
0.00000000 -0.00009883 0.00000000 0.00 -14.54 0.00
0.00000000 0.00000000 -0.00009883 0.00 0.00 -14.54
Writing output data file pwscf.save
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.13s CPU 0.31s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.13s CPU 0.29s WALL ( 4 calls)
sum_band : 0.00s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 100 calls)
cegterg : 0.13s CPU 0.29s WALL ( 40 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.07s WALL ( 127 calls)
g_psi : 0.00s CPU 0.00s WALL ( 77 calls)
cdiaghg : 0.08s CPU 0.19s WALL ( 107 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 127 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 137 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.02s CPU 0.07s WALL ( 1584 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.06s WALL ( 1604 calls)
PWSCF : 0.23s CPU 0.53s WALL
This run was terminated on: 11:51:42 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 1 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
rank 6 return value is: 0
rank 5 return value is: 0
rank 4 return value is: 0
rank 7 return value is: 0
rank 0 return value is: 0
espresso-5.1/COUPLE/tests/scf.pw.c-2.ref 0000644 0001750 0001750 00000024075 12341373026 015722 0 ustar mba mba rank 6 of 7 is reserved
Calling PW library interface with these flags:
rank 7 of 7 is reserved
communicator index: 3
communicator size: 6
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 6 processors
R & G space division: proc/nbgrp/npool/nimage = 6
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 27 27 9 242 242 46
Max 28 28 10 246 246 49
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 32, 4)
NL pseudopotentials 0.00 Mb ( 32, 8)
Each V/rho on FFT grid 0.01 Mb ( 675)
Each G-vector array 0.00 Mb ( 243)
G-vector shells 0.00 Mb ( 41)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 32, 16)
Each subspace H/S matrix 0.00 Mb ( 8, 8)
Each matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.08 Mb ( 675, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.92E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79106268 Ry
Harris-Foulkes estimate = -15.81238601 Ry
estimated scf accuracy < 0.06367564 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.96E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79410107 Ry
Harris-Foulkes estimate = -15.79443025 Ry
estimated scf accuracy < 0.00230807 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79447822 Ry
Harris-Foulkes estimate = -15.79450092 Ry
estimated scf accuracy < 0.00006336 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.92E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79449507 Ry
Harris-Foulkes estimate = -15.79449682 Ry
estimated scf accuracy < 0.00000457 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.71E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9164 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378950 Ry
hartree contribution = 1.08428596 Ry
xc contribution = -4.81281281 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020599 -0.00000000 -0.00000000 -30.30 -0.00 -0.00
0.00000000 -0.00020599 0.00000000 0.00 -30.30 0.00
-0.00000000 0.00000000 -0.00020599 -0.00 0.00 -30.30
Writing output data file pwscf.save
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.04s CPU 0.07s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.06s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.03s CPU 0.06s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.02s CPU 0.04s WALL ( 31 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 37 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.01s CPU 0.01s WALL ( 332 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 360 calls)
PWSCF : 0.12s CPU 0.19s WALL
This run was terminated on: 11:51:55 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 1 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
rank 5 return value is: 0
rank 0 return value is: 0
rank 4 return value is: 0
espresso-5.1/COUPLE/tests/scf.pw.in 0000644 0001750 0001750 00000000533 12341373026 015165 0 ustar mba mba &control
calculation = 'scf'
tstress=.true.
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=12.0
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
2
0.250000 0.250000 0.250000 1.00
0.250000 0.250000 0.750000 3.00
espresso-5.1/COUPLE/tests/scf.pw.f-2.ref 0000644 0001750 0001750 00000024010 12341373026 015712 0 ustar mba mba Reserved CPU rank: 6 of 7
Calling PW library interface with these flags:
communicator index: 3
communicator size: 6
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Reserved CPU rank: 7 of 7
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:53
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 6 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 3
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 54 54 18 485 485 93
Max 55 55 19 489 489 96
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 62, 4)
NL pseudopotentials 0.01 Mb ( 62, 8)
Each V/rho on FFT grid 0.02 Mb ( 1125)
Each G-vector array 0.00 Mb ( 489)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.02 Mb ( 62, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.14 Mb ( 1125, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.94E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79103560 Ry
Harris-Foulkes estimate = -15.81239112 Ry
estimated scf accuracy < 0.06374798 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79409498 Ry
Harris-Foulkes estimate = -15.79442136 Ry
estimated scf accuracy < 0.00230270 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79447817 Ry
Harris-Foulkes estimate = -15.79450052 Ry
estimated scf accuracy < 0.00006288 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.86E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79449509 Ry
Harris-Foulkes estimate = -15.79449676 Ry
estimated scf accuracy < 0.00000444 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9165 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378721 Ry
hartree contribution = 1.08428956 Ry
xc contribution = -4.81281412 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020597 0.00000000 0.00000000 -30.30 0.00 0.00
0.00000000 -0.00020597 0.00000000 0.00 -30.30 0.00
-0.00000000 -0.00000000 -0.00020597 -0.00 -0.00 -30.30
Writing output data file pwscf.save
init_run : 0.02s CPU 0.05s WALL ( 1 calls)
electrons : 0.01s CPU 0.03s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
cegterg : 0.01s CPU 0.01s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.00s CPU 0.01s WALL ( 18 calls)
g_psi : 0.00s CPU 0.00s WALL ( 11 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 16 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 19 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.00s CPU 0.01s WALL ( 168 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.01s WALL ( 196 calls)
PWSCF : 0.10s CPU 0.23s WALL
This run was terminated on: 11:51:54 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.f-4.ref 0000644 0001750 0001750 00000061633 12341373026 017203 0 ustar mba mba Calling CPV library interface with these flags:
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
Reserved CPU rank: 4 of 7
Reserved CPU rank: 6 of 7
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
Reserved CPU rank: 5 of 7
Reserved CPU rank: 7 of 7
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:54: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
nr3l = 18 18 18 18
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
nr3sl = 18 18 18 18
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 20879 20882 20879.75
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 20879 20882 20879.75
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 2601 2603 2602.00
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00001 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 34852
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.082 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.89s CPU 0.91s WALL ( 1 calls)
main_loop : 26.75s CPU 27.37s WALL ( 100 calls)
Called by main_loop:
move_electro : 26.45s CPU 27.03s WALL ( 100 calls)
ortho : 0.16s CPU 0.19s WALL ( 101 calls)
updatc : 0.02s CPU 0.03s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.01s CPU 0.01s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 3.95s CPU 4.00s WALL ( 101 calls)
vofrho : 20.31s CPU 20.79s WALL ( 101 calls)
dforce : 2.29s CPU 2.33s WALL ( 202 calls)
calphi : 0.01s CPU 0.01s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.06s CPU 0.06s WALL ( 101 calls)
rsg : 0.04s CPU 0.05s WALL ( 101 calls)
rhoset : 0.02s CPU 0.03s WALL ( 101 calls)
sigset : 0.02s CPU 0.04s WALL ( 101 calls)
tauset : 0.01s CPU 0.02s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.03s CPU 0.03s WALL ( 101 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.03s CPU 0.03s WALL ( 101 calls)
fft : 6.63s CPU 6.95s WALL ( 808 calls)
ffts : 1.71s CPU 1.73s WALL ( 202 calls)
fftw : 3.07s CPU 3.12s WALL ( 606 calls)
fft_scatter : 4.01s CPU 4.35s WALL ( 1616 calls)
betagx : 0.27s CPU 0.27s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.64s CPU 0.64s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.22s CPU 0.23s WALL ( 1 calls)
ortho_iter : 0.06s CPU 0.06s WALL ( 101 calls)
CP : 27.73s CPU 28.39s WALL
This run was terminated on: 11:54:36 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libcpv finished with exit status 0
espresso-5.1/COUPLE/tests/metal.pw.f-2.ref 0000644 0001750 0001750 00000025430 12341373026 016250 0 ustar mba mba Reserved CPU rank: 6 of 7
Reserved CPU rank: 7 of 7
Calling PW library interface with these flags:
communicator index: 3
communicator size: 6
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 6 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 3
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 12 289 289 55
Max 41 41 13 290 290 58
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 36, 6)
NL pseudopotentials 0.00 Mb ( 36, 4)
Each V/rho on FFT grid 0.02 Mb ( 1125)
Each G-vector array 0.00 Mb ( 290)
G-vector shells 0.00 Mb ( 31)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 36, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.14 Mb ( 1125, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.3
total cpu time spent up to now is 0.1 secs
total energy = -4.18547351 Ry
Harris-Foulkes estimate = -4.18624124 Ry
estimated scf accuracy < 0.00592442 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.18546703 Ry
Harris-Foulkes estimate = -4.18549537 Ry
estimated scf accuracy < 0.00046582 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.2
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2700 24.1734
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8471 20.1255 22.7027
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9947
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7421 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2921 22.3023
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4591
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5663
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3751
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3021
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3127
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546962 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161251 Ry
hartree contribution = 0.01022708 Ry
xc contribution = -1.63496658 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.55
-0.00009889 0.00000000 0.00000000 -14.55 0.00 0.00
0.00000000 -0.00009889 -0.00000000 0.00 -14.55 -0.00
0.00000000 -0.00000000 -0.00009889 0.00 -0.00 -14.55
Writing output data file pwscf.save
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.04s CPU 0.09s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.07s WALL ( 4 calls)
sum_band : 0.00s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 50 calls)
cegterg : 0.03s CPU 0.06s WALL ( 20 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.04s WALL ( 64 calls)
g_psi : 0.00s CPU 0.00s WALL ( 39 calls)
cdiaghg : 0.01s CPU 0.02s WALL ( 54 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 64 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 69 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.02s CPU 0.04s WALL ( 794 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.03s WALL ( 814 calls)
PWSCF : 0.13s CPU 0.26s WALL
This run was terminated on: 11:51:43 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
espresso-5.1/COUPLE/tests/scf.pw.f-16.ref 0000644 0001750 0001750 00000000600 12341373026 015776 0 ustar mba mba Reserved CPU rank: 2 of 7
Reserved CPU rank: 0 of 7
Reserved CPU rank: 4 of 7
Reserved CPU rank: 7 of 7
Reserved CPU rank: 3 of 7
Reserved CPU rank: 6 of 7
Reserved CPU rank: 1 of 7
Reserved CPU rank: 5 of 7
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.c-0.ref 0000644 0001750 0001750 00000061645 12341373026 017177 0 ustar mba mba Calling CPV library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:52:24
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 457 457 113 20877 20877 2598
Max 460 460 116 20884 20884 2604
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 9 1 1 8
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 46656
Number of x-y planes for each processors:
nr3l = 9 9 9 9 9 9 9 9
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 9 1 1 8
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 46656
Number of x-y planes for each processors:
nr3sl = 9 9 9 9 9 9 9 9
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 10439 10442 10439.88
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 10439 10442 10439.88
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 1299 1302 1301.00
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00004 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 23536
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.150 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.78s CPU 1.64s WALL ( 1 calls)
main_loop : 12.79s CPU 27.93s WALL ( 100 calls)
Called by main_loop:
move_electro : 12.51s CPU 27.27s WALL ( 100 calls)
ortho : 0.19s CPU 0.43s WALL ( 101 calls)
updatc : 0.01s CPU 0.03s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.01s CPU 0.01s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 1.81s CPU 3.74s WALL ( 101 calls)
vofrho : 9.53s CPU 21.05s WALL ( 101 calls)
dforce : 1.21s CPU 2.55s WALL ( 202 calls)
calphi : 0.00s CPU 0.01s WALL ( 101 calls)
nlfl : 0.01s CPU 0.01s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.09s CPU 0.21s WALL ( 101 calls)
rsg : 0.04s CPU 0.10s WALL ( 101 calls)
rhoset : 0.03s CPU 0.05s WALL ( 101 calls)
sigset : 0.01s CPU 0.03s WALL ( 101 calls)
tauset : 0.02s CPU 0.04s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.03s CPU 0.09s WALL ( 101 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.02s CPU 0.08s WALL ( 101 calls)
fft : 3.07s CPU 8.08s WALL ( 808 calls)
ffts : 0.77s CPU 1.62s WALL ( 202 calls)
fftw : 1.68s CPU 3.69s WALL ( 606 calls)
fft_scatter : 2.03s CPU 9.68s WALL ( 1616 calls)
betagx : 0.26s CPU 0.52s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.64s CPU 1.33s WALL ( 1 calls)
init_dim : 0.03s CPU 0.07s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.07s WALL ( 1 calls)
from_scratch : 0.10s CPU 0.23s WALL ( 1 calls)
ortho_iter : 0.09s CPU 0.21s WALL ( 101 calls)
CP : 13.65s CPU 29.76s WALL
This run was terminated on: 11:52:54 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 1 return value is: 0
rank 5 return value is: 0
rank 0 return value is: 0
rank 3 return value is: 0
rank 6 return value is: 0
rank 7 return value is: 0
rank 4 return value is: 0
rank 2 return value is: 0
espresso-5.1/COUPLE/tests/metal.pw.f-0.ref 0000644 0001750 0001750 00000025341 12341373026 016247 0 ustar mba mba Calling PW library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 9 217 217 41
Max 31 31 10 218 218 44
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 29, 6)
NL pseudopotentials 0.00 Mb ( 29, 4)
Each V/rho on FFT grid 0.01 Mb ( 900)
Each G-vector array 0.00 Mb ( 217)
G-vector shells 0.00 Mb ( 30)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 29, 24)
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.11 Mb ( 900, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.3 secs
total energy = -4.18547350 Ry
Harris-Foulkes estimate = -4.18624124 Ry
estimated scf accuracy < 0.00592498 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -4.18546703 Ry
Harris-Foulkes estimate = -4.18549537 Ry
estimated scf accuracy < 0.00046569 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.2
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2680 24.1724
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8472 20.1257 22.7028
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9947
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7421 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2922 22.3024
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4591
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5663
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3764
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3022
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3127
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546962 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161250 Ry
hartree contribution = 0.01022684 Ry
xc contribution = -1.63496634 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.54
-0.00009886 0.00000000 0.00000000 -14.54 0.00 0.00
0.00000000 -0.00009886 -0.00000000 0.00 -14.54 -0.00
0.00000000 -0.00000000 -0.00009886 0.00 -0.00 -14.54
Writing output data file pwscf.save
init_run : 0.02s CPU 0.05s WALL ( 1 calls)
electrons : 0.10s CPU 0.24s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.09s CPU 0.22s WALL ( 4 calls)
sum_band : 0.00s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 50 calls)
cegterg : 0.08s CPU 0.18s WALL ( 20 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.05s WALL ( 63 calls)
g_psi : 0.00s CPU 0.00s WALL ( 38 calls)
cdiaghg : 0.06s CPU 0.12s WALL ( 53 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 63 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 68 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.01s CPU 0.05s WALL ( 798 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.04s WALL ( 818 calls)
PWSCF : 0.21s CPU 0.51s WALL
This run was terminated on: 11:51:40 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
espresso-5.1/COUPLE/tests/metal.pw.in 0000755 0001750 0001750 00000001345 12341373026 015521 0 ustar mba mba &control
calculation='scf'
tstress=.true.
/
&system
ibrav=2, celldm(1) =7.50,
nat=1, ntyp=1,
ecutwfc =15.0,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
/
&electrons
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Al 0.00 0.00 0.00
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
espresso-5.1/COUPLE/tests/metal.pw.c-2.ref 0000644 0001750 0001750 00000025515 12341373026 016251 0 ustar mba mba rank 6 of 7 is reserved
Calling PW library interface with these flags:
communicator index: 3
communicator size: 6
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
rank 7 of 7 is reserved
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 6 processors
R & G space division: proc/nbgrp/npool/nimage = 6
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 20 20 6 144 144 27
Max 21 21 7 146 146 30
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 17, 6)
NL pseudopotentials 0.00 Mb ( 17, 4)
Each V/rho on FFT grid 0.01 Mb ( 675)
Each G-vector array 0.00 Mb ( 146)
G-vector shells 0.00 Mb ( 29)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 17, 24)
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.08 Mb ( 675, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.2 secs
total energy = -4.18547340 Ry
Harris-Foulkes estimate = -4.18624124 Ry
estimated scf accuracy < 0.00592530 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -4.18546703 Ry
Harris-Foulkes estimate = -4.18549535 Ry
estimated scf accuracy < 0.00046562 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.2
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2697 24.1724
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8471 20.1257 22.7028
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9947
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7420 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2921 22.3025
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4590
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5664
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3752
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3022
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3128
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546962 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161252 Ry
hartree contribution = 0.01022703 Ry
xc contribution = -1.63496655 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.55
-0.00009888 0.00000000 -0.00000000 -14.55 0.00 -0.00
0.00000000 -0.00009888 0.00000000 0.00 -14.55 0.00
0.00000000 0.00000000 -0.00009888 0.00 0.00 -14.55
Writing output data file pwscf.save
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.13s CPU 0.25s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.12s CPU 0.23s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 100 calls)
cegterg : 0.12s CPU 0.23s WALL ( 40 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.06s WALL ( 128 calls)
g_psi : 0.00s CPU 0.00s WALL ( 78 calls)
cdiaghg : 0.08s CPU 0.14s WALL ( 108 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 138 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.03s CPU 0.06s WALL ( 1580 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.05s WALL ( 1600 calls)
PWSCF : 0.23s CPU 0.40s WALL
This run was terminated on: 11:51:45 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 0 return value is: 0
rank 3 return value is: 0
rank 4 return value is: 0
rank 5 return value is: 0
rank 2 return value is: 0
rank 1 return value is: 0
espresso-5.1/COUPLE/tests/check-couple.j 0000755 0001750 0001750 00000031574 12341373026 016166 0 ustar mba mba #!/bin/sh
# Automated checks for coupling to QE codes
#
. ../../environment_variables
#
# You shouldn't need to modify anything below this line.
#
#
# this takes some existing test inputs and primarily checks
# that the wrappers for fortran and c work correctly with
# different sets of processor counts and a subcommunicator.
#
# taken from examples - not sure it is really needed
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
ESPRESSO_ROOT=`cd ../../ ; pwd`
ESPRESSO_TMPDIR=$ESPRESSO_ROOT/tmp/
ESPRESSO_PSEUDO=$ESPRESSO_ROOT/pseudo/
# no need to specify outdir and pseudo_dir in all *.in files
export ESPRESSO_TMPDIR ESPRESSO_PSEUDO
if test ! -d $ESPRESSO_TMPDIR
then
mkdir $ESPRESSO_TMPDIR
fi
# this is the current directory, where the test is executed
TESTDIR=`pwd`
# With no arguments, checks all *.in files
# With an argument, checks files (ending with .in) matching the argument
if test $# = 0
then
pwfiles=`/bin/ls *.pw.in`
cpfiles=`/bin/ls *.cp.in`
else
pwfiles=`/bin/ls $*| grep "\.pw.in$"`
cpfiles=`/bin/ls $*| grep "\.cp.in$"`
fi
########################################################################
# function to get pseudopotentials from the web if missing
########################################################################
get_pp () {
ppfiles=`grep UPF $1.in | awk '{print $3}'`
for ppfile in $ppfiles
do
if ! test -f $ESPRESSO_PSEUDO/$ppfile ; then
$ECHO "Downloading $ppfile to $ESPRESSO_PSEUDO...\c"
$WGET $ESPRESSO_PSEUDO/$ppfile $NETWORK_PSEUDO/$ppfile 2> /dev/null
if test $? != 0; then
$ECHO "failed!"
$ECHO "test $1 will not be executed"
# status=1
else
$ECHO "success"
# status=0
fi
fi
done
}
########################################################################
# function to test scf calculations - usage: check_scf "file prefix"
########################################################################
check_scf () {
# get reference total energy (cut to 6 significant digits)
e0=`grep ! $1.ref | tail -1 | awk '{printf "%12.6f\n", $5}'`
# get reference number of scf iterations
n0=`grep 'convergence has' $1.ref | tail -1 | awk '{print $6}'`
# get reference initial force (cut to 4 significant digits)
f0=`grep "Total force" $1.ref | head -1 | awk '{printf "%8.4f\n", $4}'`
# get reference pressure
p0=`grep "P= " $1.ref | tail -1 | awk '{print $6}'`
#
# note that only the final energy, pressure, number of iterations,
# and only the initial force are tested - hopefully this should
# cover the various MD and optimization cases as well as simple scf
#
e1=`grep ! $1.out | tail -1 | awk '{printf "%12.6f\n", $5}'`
n1=`grep 'convergence has' $1.out | tail -1 | awk '{print $6}'`
f1=`grep "Total force" $1.out | head -1 | awk '{printf "%8.4f\n", $4}'`
p1=`grep "P= " $1.out | tail -1 | awk '{print $6}'`
#
if test "$e1" = "$e0"
then
if test "$n1" = "$n0"
then
if test "$f1" = "$f0"
then
if test "$p1" = "$p0"
then
$ECHO "passed"
fi
fi
fi
fi
if test "$e1" != "$e0"
then
$ECHO "discrepancy in total energy detected"
$ECHO "Reference: $e0, You got: $e1"
fi
if test "$n1" != "$n0"
then
$ECHO "discrepancy in number of scf iterations detected"
$ECHO "Reference: $n0, You got: $n1"
fi
if test "$f1" != "$f0"
then
$ECHO "discrepancy in force detected"
$ECHO "Reference: $f0, You got: $f1"
fi
if test "$p1" != "$p0"
then
$ECHO "discrepancy in pressure detected"
$ECHO "Reference: $p0, You got: $p1"
fi
}
########################################################################
# function to test nscf calculations - usage: check_nscf "file prefix" "number"
########################################################################
check_nscf () {
# get reference Fermi energy
ef0=`grep Fermi $1.ref$2 | awk '{print $5}'`
# get reference HOMO and LUMO
eh0=`grep "highest occupied" $1.ref$2 | awk '{print $7}'`
el0=`grep "highest occupied" $1.ref$2 | awk '{print $8}'`
# get total polarization (for Berry's phase calculation)
tf0=`grep " P = " $1.ref$2 | head -1 | awk '{printf "%7.5f", $3}'`
#
ef1=`grep Fermi $name.out$n | awk '{print $5}'`
eh1=`grep "highest occupied" $1.out$2 | awk '{print $7}'`
el1=`grep "highest occupied" $1.out$2 | awk '{print $8}'`
tf1=`grep " P = " $1.out$2 | head -1 | awk '{printf "%7.5f", $3}'`
#
if test "$ef1" = "$ef0"
then
if test "$eh1" = "$eh0"
then
if test "$el1" = "$el0"
then
if test "$tf1" = "$tf0"
then
$ECHO "passed"
fi
fi
fi
fi
if test "$ef1" != "$ef0"
then
$ECHO "discrepancy in Fermi energy detected"
$ECHO "Reference: $ef0, You got: $ef1"
fi
if test "$eh1" != "$eh0"
then
$ECHO "discrepancy in HOMO detected"
$ECHO "Reference: $eh0, You got: $eh1"
fi
if test "$el1" != "$el0"
then
$ECHO "discrepancy in LUMO detected"
$ECHO "Reference: $el0, You got: $el1"
fi
if test "$tf1" != "$tf0"
then
$ECHO "discrepancy in polarization detected"
$ECHO "Reference: $tf0, You got: $tf1"
fi
}
########################################################################
# function to test cp calculations - usage: check_cp "file prefix"
########################################################################
check_cp () {
fname=$1.ref$2
# get reference total energy (cut to 6 significant digits)
e0=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
# get reference number for stress matrix
s0=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
# get reference eigenvalues
v0u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
v0d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
# get average temperature over the step of the current execution
t0=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
# note that only the final energy, pressure, number of iterations,
# and only the initial force are tested - hopefully this should
# cover the various MD and optimization cases as well as simple scf
#
fname=$1.out$2
e1=`grep "total energy =" $fname | tail -1 | awk '{printf "%18.6f\n", $4}'`
s1=`grep -A 3 "Total stress" $fname | tail -3 | tr '\n' ' ' | awk '{ printf "%-18.8f", $1+$2+$3+$4+$5+$6+$7+$8+$9 }'`
v1u=`grep -A 2 "Eigenvalues (eV).*spin.*1" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
v1d=`grep -A 2 "Eigenvalues (eV).*spin.*2" $fname | tail -1 | awk '{ for(i=1;i<=NF;i++) { v=v+$i; } print v }'`
t1=`grep -A 6 "Averaged Physical Quantities" $fname | tail -1 | awk '{ print $4 }'`
#
#echo $e1
#echo $s1
#echo $v1
#echo $t1
#
if test "$e1" = "$e0"
then
if test "$s1" = "$s0"
then
if test "$v1u" = "$v0u"
then
if test "$v1u" = "$v0u"
then
if test "$t1" = "$t0"
then
$ECHO " $2 passed"
fi
fi
fi
fi
fi
if test "$e1" != "$e0"
then
$ECHO "discrepancy in total energy detected"
$ECHO "Reference: $e0, You got: $e1"
fi
if test "$s1" != "$s0"
then
$ECHO "discrepancy in stress detected"
$ECHO "Reference: $s0, You got: $s1"
fi
if test "$v1u" != "$v0u"
then
$ECHO "discrepancy in eigenvalues detected"
$ECHO "Reference: $v0u, You got: $v1u"
fi
if test "$v1d" != "$v0d"
then
$ECHO "discrepancy in eigenvalues detected"
$ECHO "Reference: $v0d, You got: $v1d"
fi
if test "$t1" != "$t0"
then
$ECHO "discrepancy in average temperature"
$ECHO "Reference: $t0, You got: $t1"
fi
}
########################################################################
# function to get wall times - usage: get_times "file prefix"
########################################################################
get_times () {
# convert from "1h23m45.6s" to seconds
# the following line prevents cases such as "2m 7.5s"
grep 'WALL$' $1.ref | sed 's/m /m0/' > $1.tmp
# in order to get cpu instead of wall time, replace $3 to $5
tref=`awk '{ str = $5; h = m = s = 0;
if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
t += h * 3600 + m * 60 + s; }
END { printf("%.2f\n", t); }' \
$1.tmp`
# as above for file *.out
grep 'WALL$' $1.out | sed 's/m /m0/' > $1.tmp
tout=`awk '{ str = $5; h = m = s = 0;
if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
t += h * 3600 + m * 60 + s; }
END { printf("%.2f\n", t); }' \
$1.tmp`
/bin/rm $1.tmp
# accumulate data
totref=`echo $totref $tref | awk '{print $1+$2}'`
totout=`echo $totout $tout | awk '{print $1+$2}'`
}
########################################################################
# Perform here required checks on pw.x based tests
########################################################################
for file in $pwfiles
do
name=`basename $file .in`
get_pp $name
$ECHO "Checking $name..."
###
# run the code in the scratch directory
#
for res in 0 2 4 16
do
$ECHO "f2pw.x with $res reserved MPI ranks...\c"
cd $ESPRESSO_TMPDIR
$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/f2pw.x $PARA_POSTFIX \
-i $TESTDIR/$name.in -nk 2 -ndiag 4 -nres $res > $TESTDIR/$name.f-$res.out
if test $? != 0; then
$ECHO "FAILED with error condition!"
$ECHO "Input: $name.in, Output: $name.f-$res.out, Reference: $name.f-$res.ref"
$ECHO "Aborting"
exit 1
fi
cd $TESTDIR
###
if test -f $name.f-$res.ref ; then
# reference file exists
# Test for scf/relax/md/vc-relax
#
check_scf $name.f-$res
#
# extract wall time statistics
#
get_times $name.f-$res
#
else
$ECHO "not checked, reference file not available "
fi
$ECHO "c2pw.x with $res reserved MPI ranks...\c"
cd $ESPRESSO_TMPDIR
$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/c2pw.x $PARA_POSTFIX \
-i $TESTDIR/$name.in -nk 2 -nd 4 -nres $res > $TESTDIR/$name.c-$res.out
if test $? != 0; then
$ECHO "FAILED with error condition!"
$ECHO "Input: $name.in, Output: $name.c-$res.out, Reference: $name.c-$res.ref"
$ECHO "Aborting"
exit 1
fi
cd $TESTDIR
###
if test -f $name.c-$res.ref ; then
# reference file exists
# Test for scf/relax/md/vc-relax
#
check_scf $name.c-$res
#
# extract wall time statistics
#
get_times $name.c-$res
#
else
$ECHO "not checked, reference file not available "
fi
done
#
done
########################################################################
# Perform here required checks on cp.x based tests
########################################################################
for file in $cpfiles
do
name=`basename $file .in`
get_pp $name
$ECHO "Checking $name..."
###
# run the code in the scratch directory
#
for res in 0 2 4 16
do
$ECHO "f2cp.x with $res reserved MPI ranks...\c"
cd $ESPRESSO_TMPDIR
$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/f2cp.x $PARA_POSTFIX \
-i $TESTDIR/$name.in -ndiag 4 -nres $res > $TESTDIR/$name.f-$res.out
if test $? != 0; then
$ECHO "FAILED with error condition!"
$ECHO "Input: $name.in, Output: $name.f-$res.out, Reference: $name.f-$res.ref"
$ECHO "Aborting"
exit 1
fi
cd $TESTDIR
###
if test -f $name.f-$res.ref ; then
# reference file exists
# Test for scf/relax/md/vc-relax
#
check_cp $name.f-$res
#
# extract wall time statistics
#
get_times $name.f-$res
#
else
$ECHO "not checked, reference file not available "
fi
$ECHO "c2cp.x with $res reserved MPI ranks...\c"
cd $ESPRESSO_TMPDIR
$PARA_PREFIX $ESPRESSO_ROOT/COUPLE/examples/c2cp.x $PARA_POSTFIX \
-i $TESTDIR/$name.in -nd 4 -nres $res > $TESTDIR/$name.c-$res.out
if test $? != 0; then
$ECHO "FAILED with error condition!"
$ECHO "Input: $name.in, Output: $name.c-$res.out, Reference: $name.c-$res.ref"
$ECHO "Aborting"
exit 1
fi
cd $TESTDIR
###
if test -f $name.c-$res.ref ; then
# reference file exists
# Test for scf/relax/md/vc-relax
#
check_cp $name.c-$res
#
# extract wall time statistics
#
get_times $name.c-$res
#
else
$ECHO "not checked, reference file not available "
fi
done
#
done
$ECHO "Total wall time (s) spent in this run: " $totout
$ECHO "Reference : " $totref
espresso-5.1/COUPLE/tests/metal.pw.c-16.ref 0000644 0001750 0001750 00000000310 12341373026 016320 0 ustar mba mba rank 5 of 7 is reserved
rank 7 of 7 is reserved
rank 1 of 7 is reserved
rank 0 of 7 is reserved
rank 2 of 7 is reserved
rank 3 of 7 is reserved
rank 4 of 7 is reserved
rank 6 of 7 is reserved
espresso-5.1/COUPLE/tests/metal.pw.f-16.ref 0000644 0001750 0001750 00000000600 12341373026 016325 0 ustar mba mba Reserved CPU rank: 2 of 7
Reserved CPU rank: 5 of 7
Reserved CPU rank: 6 of 7
Reserved CPU rank: 1 of 7
Reserved CPU rank: 3 of 7
Reserved CPU rank: 7 of 7
Reserved CPU rank: 0 of 7
Reserved CPU rank: 4 of 7
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.c-2.ref 0000644 0001750 0001750 00000061615 12341373026 017176 0 ustar mba mba rank 6 of 7 is reserved
rank 7 of 7 is reserved
Calling CPV library interface with these flags:
communicator index: 3
communicator size: 6
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:53:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 6 processors
R & G space division: proc/nbgrp/npool/nimage = 6
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 611 611 152 27836 27836 3468
Max 614 614 156 27842 27842 3472
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 12 1 1 6
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 62208
Number of x-y planes for each processors:
nr3l = 12 12 12 12 12 12
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 12 1 1 6
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 62208
Number of x-y planes for each processors:
nr3sl = 12 12 12 12 12 12
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 13918 13921 13919.83
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 13918 13921 13919.83
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 1734 1736 1734.67
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00011 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 27472
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.136 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.89s CPU 1.58s WALL ( 1 calls)
main_loop : 17.68s CPU 33.27s WALL ( 100 calls)
Called by main_loop:
move_electro : 17.38s CPU 32.63s WALL ( 100 calls)
ortho : 0.18s CPU 0.38s WALL ( 101 calls)
updatc : 0.02s CPU 0.05s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.01s CPU 0.02s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 2.41s CPU 4.35s WALL ( 101 calls)
vofrho : 13.47s CPU 25.50s WALL ( 101 calls)
dforce : 1.62s CPU 3.00s WALL ( 202 calls)
calphi : 0.01s CPU 0.01s WALL ( 101 calls)
nlfl : 0.00s CPU 0.01s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.08s CPU 0.17s WALL ( 101 calls)
rsg : 0.04s CPU 0.09s WALL ( 101 calls)
rhoset : 0.02s CPU 0.05s WALL ( 101 calls)
sigset : 0.02s CPU 0.04s WALL ( 101 calls)
tauset : 0.02s CPU 0.03s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.03s CPU 0.08s WALL ( 101 calls)
nlsm1 : 0.01s CPU 0.02s WALL ( 102 calls)
nlsm2 : 0.03s CPU 0.08s WALL ( 101 calls)
fft : 4.16s CPU 8.69s WALL ( 808 calls)
ffts : 1.05s CPU 1.91s WALL ( 202 calls)
fftw : 2.25s CPU 4.24s WALL ( 606 calls)
fft_scatter : 2.70s CPU 9.94s WALL ( 1616 calls)
betagx : 0.25s CPU 0.34s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.66s CPU 1.12s WALL ( 1 calls)
init_dim : 0.03s CPU 0.06s WALL ( 1 calls)
newnlinit : 0.03s CPU 0.18s WALL ( 1 calls)
from_scratch : 0.20s CPU 0.39s WALL ( 1 calls)
ortho_iter : 0.08s CPU 0.17s WALL ( 101 calls)
CP : 18.66s CPU 35.03s WALL
This run was terminated on: 11:54: 6 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 1 return value is: 0
rank 4 return value is: 0
rank 5 return value is: 0
rank 0 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.c-4.ref 0000644 0001750 0001750 00000061565 12341373026 017204 0 ustar mba mba rank 5 of 7 is reserved
rank 4 of 7 is reserved
Calling CPV library interface with these flags:
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
rank 7 of 7 is reserved
rank 6 of 7 is reserved
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:54:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
nr3l = 18 18 18 18
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 18 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 93312
Number of x-y planes for each processors:
nr3sl = 18 18 18 18
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 20879 20882 20879.75
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 20879 20882 20879.75
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 2601 2603 2602.00
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00002 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 34788
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.084 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.89s CPU 0.91s WALL ( 1 calls)
main_loop : 26.64s CPU 29.48s WALL ( 100 calls)
Called by main_loop:
move_electro : 26.33s CPU 29.11s WALL ( 100 calls)
ortho : 0.17s CPU 0.20s WALL ( 101 calls)
updatc : 0.04s CPU 0.04s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.01s CPU 0.01s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 3.81s CPU 4.10s WALL ( 101 calls)
vofrho : 20.35s CPU 22.59s WALL ( 101 calls)
dforce : 2.26s CPU 2.51s WALL ( 202 calls)
calphi : 0.01s CPU 0.01s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.06s CPU 0.07s WALL ( 101 calls)
rsg : 0.04s CPU 0.05s WALL ( 101 calls)
rhoset : 0.03s CPU 0.03s WALL ( 101 calls)
sigset : 0.02s CPU 0.02s WALL ( 101 calls)
tauset : 0.02s CPU 0.02s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.04s CPU 0.04s WALL ( 101 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.04s CPU 0.04s WALL ( 101 calls)
fft : 6.57s CPU 7.67s WALL ( 808 calls)
ffts : 1.64s CPU 1.80s WALL ( 202 calls)
fftw : 3.04s CPU 3.39s WALL ( 606 calls)
fft_scatter : 3.95s CPU 5.31s WALL ( 1616 calls)
betagx : 0.27s CPU 0.27s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.64s CPU 0.65s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.21s CPU 0.23s WALL ( 1 calls)
ortho_iter : 0.06s CPU 0.07s WALL ( 101 calls)
CP : 27.63s CPU 30.50s WALL
This run was terminated on: 11:55: 7 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 0 return value is: 0
rank 1 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
espresso-5.1/COUPLE/tests/metal.pw.c-4.ref 0000644 0001750 0001750 00000025511 12341373026 016247 0 ustar mba mba rank 5 of 7 is reserved
rank 7 of 7 is reserved
rank 4 of 7 is reserved
Calling PW library interface with these flags:
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
rank 6 of 7 is reserved
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:47
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 9 217 217 41
Max 31 31 10 218 218 44
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 29, 6)
NL pseudopotentials 0.00 Mb ( 29, 4)
Each V/rho on FFT grid 0.01 Mb ( 900)
Each G-vector array 0.00 Mb ( 217)
G-vector shells 0.00 Mb ( 30)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 29, 24)
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.11 Mb ( 900, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.18547358 Ry
Harris-Foulkes estimate = -4.18624128 Ry
estimated scf accuracy < 0.00592440 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.18546703 Ry
Harris-Foulkes estimate = -4.18549539 Ry
estimated scf accuracy < 0.00046579 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.4
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2680 24.1724
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8472 20.1257 22.7028
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9947
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7420 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2922 22.3024
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4591
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5665
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3758
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3017
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3129
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546963 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161251 Ry
hartree contribution = 0.01022669 Ry
xc contribution = -1.63496620 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.54
-0.00009883 0.00000000 0.00000000 -14.54 0.00 0.00
0.00000000 -0.00009883 0.00000000 0.00 -14.54 0.00
0.00000000 0.00000000 -0.00009883 0.00 0.00 -14.54
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.10s CPU 0.13s WALL ( 1 calls)
stress : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.09s CPU 0.12s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 100 calls)
cegterg : 0.09s CPU 0.12s WALL ( 40 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.03s WALL ( 127 calls)
g_psi : 0.00s CPU 0.00s WALL ( 77 calls)
cdiaghg : 0.07s CPU 0.08s WALL ( 107 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 127 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 137 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.02s CPU 0.03s WALL ( 1588 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 1608 calls)
PWSCF : 0.21s CPU 0.24s WALL
This run was terminated on: 11:51:47 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 1 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
rank 0 return value is: 0
espresso-5.1/COUPLE/tests/scf.pw.c-16.ref 0000644 0001750 0001750 00000000310 12341373026 015771 0 ustar mba mba rank 1 of 7 is reserved
rank 4 of 7 is reserved
rank 5 of 7 is reserved
rank 0 of 7 is reserved
rank 3 of 7 is reserved
rank 7 of 7 is reserved
rank 6 of 7 is reserved
rank 2 of 7 is reserved
espresso-5.1/COUPLE/tests/scf.pw.f-4.ref 0000644 0001750 0001750 00000024150 12341373026 015721 0 ustar mba mba Reserved CPU rank: 4 of 7
Reserved CPU rank: 6 of 7
Calling PW library interface with these flags:
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Reserved CPU rank: 5 of 7
Reserved CPU rank: 7 of 7
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 2
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 81 27 728 728 141
Max 82 82 28 731 731 142
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 93, 4)
NL pseudopotentials 0.01 Mb ( 93, 8)
Each V/rho on FFT grid 0.03 Mb ( 1800)
Each G-vector array 0.01 Mb ( 728)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.02 Mb ( 93, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.22 Mb ( 1800, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.94E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79104458 Ry
Harris-Foulkes estimate = -15.81238659 Ry
estimated scf accuracy < 0.06372651 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79409494 Ry
Harris-Foulkes estimate = -15.79442260 Ry
estimated scf accuracy < 0.00230503 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79447812 Ry
Harris-Foulkes estimate = -15.79450085 Ry
estimated scf accuracy < 0.00006337 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.92E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79449508 Ry
Harris-Foulkes estimate = -15.79449683 Ry
estimated scf accuracy < 0.00000458 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9165 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378764 Ry
hartree contribution = 1.08428898 Ry
xc contribution = -4.81281397 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020598 0.00000000 0.00000000 -30.30 0.00 0.00
0.00000000 -0.00020598 -0.00000000 0.00 -30.30 -0.00
0.00000000 -0.00000000 -0.00020598 0.00 -0.00 -30.30
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
cegterg : 0.01s CPU 0.01s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 18 calls)
g_psi : 0.00s CPU 0.00s WALL ( 11 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 16 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 19 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.01s CPU 0.00s WALL ( 168 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.00s WALL ( 196 calls)
PWSCF : 0.10s CPU 0.12s WALL
This run was terminated on: 11:51:56 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.f-2.ref 0000644 0001750 0001750 00000061517 12341373026 017202 0 ustar mba mba Reserved CPU rank: 7 of 7
Calling CPV library interface with these flags:
communicator index: 3
Reserved CPU rank: 6 of 7
communicator size: 6
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:52:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 6 processors
R & G space division: proc/nbgrp/npool/nimage = 6
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 611 611 152 27836 27836 3468
Max 614 614 156 27842 27842 3472
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 12 1 1 6
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 62208
Number of x-y planes for each processors:
nr3l = 12 12 12 12 12 12
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 12 1 1 6
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 62208
Number of x-y planes for each processors:
nr3sl = 12 12 12 12 12 12
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 13918 13921 13919.83
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 13918 13921 13919.83
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 1734 1736 1734.67
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00003 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 27316
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.079 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.85s CPU 1.39s WALL ( 1 calls)
main_loop : 17.67s CPU 33.63s WALL ( 100 calls)
Called by main_loop:
move_electro : 17.38s CPU 33.00s WALL ( 100 calls)
ortho : 0.18s CPU 0.35s WALL ( 101 calls)
updatc : 0.02s CPU 0.05s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.02s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 2.49s CPU 4.34s WALL ( 101 calls)
vofrho : 13.38s CPU 25.80s WALL ( 101 calls)
dforce : 1.62s CPU 3.02s WALL ( 202 calls)
calphi : 0.01s CPU 0.01s WALL ( 101 calls)
nlfl : 0.00s CPU 0.01s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.08s CPU 0.16s WALL ( 101 calls)
rsg : 0.03s CPU 0.08s WALL ( 101 calls)
rhoset : 0.03s CPU 0.05s WALL ( 101 calls)
sigset : 0.01s CPU 0.04s WALL ( 101 calls)
tauset : 0.02s CPU 0.03s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.03s CPU 0.10s WALL ( 101 calls)
nlsm1 : 0.00s CPU 0.02s WALL ( 102 calls)
nlsm2 : 0.03s CPU 0.10s WALL ( 101 calls)
fft : 4.24s CPU 8.43s WALL ( 808 calls)
ffts : 1.07s CPU 1.87s WALL ( 202 calls)
fftw : 2.28s CPU 4.27s WALL ( 606 calls)
fft_scatter : 2.75s CPU 9.52s WALL ( 1616 calls)
betagx : 0.26s CPU 0.39s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.64s CPU 0.98s WALL ( 1 calls)
init_dim : 0.03s CPU 0.06s WALL ( 1 calls)
newnlinit : 0.01s CPU 0.06s WALL ( 1 calls)
from_scratch : 0.18s CPU 0.34s WALL ( 1 calls)
ortho_iter : 0.08s CPU 0.16s WALL ( 101 calls)
CP : 18.61s CPU 35.14s WALL
This run was terminated on: 11:53:30 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libcpv finished with exit status 0
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.f-16.ref 0000644 0001750 0001750 00000000600 12341373026 017251 0 ustar mba mba Reserved CPU rank: 5 of 7
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Reserved CPU rank: 4 of 7
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.c-16.ref 0000644 0001750 0001750 00000000310 12341373026 017244 0 ustar mba mba rank 2 of 7 is reserved
rank 5 of 7 is reserved
rank 1 of 7 is reserved
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rank 0 of 7 is reserved
rank 4 of 7 is reserved
espresso-5.1/COUPLE/tests/metal.pw.f-4.ref 0000644 0001750 0001750 00000025570 12341373026 016257 0 ustar mba mba Calling PW library interface with these flags:
Reserved CPU rank: 4 of 7
Reserved CPU rank: 7 of 7
Reserved CPU rank: 6 of 7
Reserved CPU rank: 5 of 7
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 2
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 60 60 18 434 434 83
Max 61 61 19 435 435 86
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 55, 6)
NL pseudopotentials 0.00 Mb ( 55, 4)
Each V/rho on FFT grid 0.03 Mb ( 1800)
Each G-vector array 0.00 Mb ( 435)
G-vector shells 0.00 Mb ( 31)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.02 Mb ( 55, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.22 Mb ( 1800, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.3
total cpu time spent up to now is 0.1 secs
total energy = -4.18547345 Ry
Harris-Foulkes estimate = -4.18624125 Ry
estimated scf accuracy < 0.00592529 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -4.18546702 Ry
Harris-Foulkes estimate = -4.18549536 Ry
estimated scf accuracy < 0.00046564 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.2
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2682 24.1724
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8471 20.1256 22.7030
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9947
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7420 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2921 22.3024
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4591
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5664
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3756
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3022
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3130
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546962 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161252 Ry
hartree contribution = 0.01022697 Ry
xc contribution = -1.63496648 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.55
-0.00009889 0.00000000 -0.00000000 -14.55 0.00 -0.00
0.00000000 -0.00009889 0.00000000 0.00 -14.55 0.00
-0.00000000 0.00000000 -0.00009889 -0.00 0.00 -14.55
Writing output data file pwscf.save
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.04s CPU 0.05s WALL ( 1 calls)
stress : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 50 calls)
cegterg : 0.04s CPU 0.03s WALL ( 20 calls)
Called by *egterg:
h_psi : 0.02s CPU 0.02s WALL ( 65 calls)
g_psi : 0.00s CPU 0.00s WALL ( 40 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 55 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 65 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 70 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.02s CPU 0.02s WALL ( 796 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 816 calls)
PWSCF : 0.14s CPU 0.17s WALL
This run was terminated on: 11:51:46 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.f-0.ref 0000644 0001750 0001750 00000061403 12341373026 017172 0 ustar mba mba Calling CPV library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in"
Program CP v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:52: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/h2o-mt-blyp.cp.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/O.blyp-mt.UPF
file type is UPF v.1
Reading pseudopotential for specie # 2 from file :
/home/akohlmey/compile/espresso-qmmm/pseudo/H.blyp-vbc.UPF
file type is UPF v.1
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 100
Print out every 100 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 457 457 113 20877 20877 2598
Max 460 460 116 20884 20884 2604
Sum 3673 3673 917 167037 167037 20815
Tot 1837 1837 459
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 9 1 1 8
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 46656
Number of x-y planes for each processors:
nr3l = 9 9 9 9 9 9 9 9
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 9 1 1 8
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nrxx ) = 46656
Number of x-y planes for each processors:
nr3sl = 9 9 9 9 9 9 9 9
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
83519 10439 10442 10439.88
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
83519 10439 10442 10439.88
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
10408 1299 1302 1301.00
System geometry initialization
------------------------------
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00006 with 4 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.45743 0.0 0.0 16.61845 16.61845 16.61845 18.07588 0.0000 0.0000 0.0000 0.0000
2 3.37031 0.0 0.0 12.61697 12.61697 12.61697 15.98727 0.0000 0.0000 0.0000 0.0000
3 4.81260 0.0 0.0 7.78398 7.78398 7.78398 12.59658 0.0000 0.0000 0.0000 0.0000
4 5.48116 0.0 0.0 2.96217 2.96217 2.96217 8.44333 0.0000 0.0000 0.0000 0.0000
5 5.49239 0.0 0.0 -1.45144 -1.45144 -1.45144 4.04095 0.0000 0.0000 0.0000 0.0000
6 4.83753 0.0 0.0 -4.98322 -4.98322 -4.98322 -0.14570 0.0000 0.0000 0.0000 0.0000
7 3.53392 0.0 0.0 -6.98224 -6.98224 -6.98224 -3.44832 0.0000 0.0000 0.0000 0.0000
8 2.15219 0.0 0.0 -7.72794 -7.72794 -7.72794 -5.57576 0.0000 0.0000 0.0000 0.0000
9 1.32264 0.0 0.0 -8.20443 -8.20443 -8.20443 -6.88179 0.0000 0.0000 0.0000 0.0000
10 1.04393 0.0 0.0 -8.86827 -8.86827 -8.86827 -7.82433 0.0000 0.0000 0.0000 0.0000
11 0.97593 0.0 0.0 -9.62712 -9.62712 -9.62712 -8.65119 0.0000 0.0000 0.0000 0.0000
12 0.89782 0.0 0.0 -10.30456 -10.30456 -10.30456 -9.40674 0.0000 0.0000 0.0000 0.0000
13 0.78413 0.0 0.0 -10.85644 -10.85644 -10.85644 -10.07232 0.0000 0.0000 0.0000 0.0000
14 0.68263 0.0 0.0 -11.33250 -11.33250 -11.33250 -10.64987 0.0000 0.0000 0.0000 0.0000
15 0.61986 0.0 0.0 -11.78505 -11.78505 -11.78505 -11.16519 0.0000 0.0000 0.0000 0.0000
16 0.59021 0.0 0.0 -12.23682 -12.23682 -12.23682 -11.64660 0.0000 0.0000 0.0000 0.0000
17 0.57793 0.0 0.0 -12.69056 -12.69056 -12.69056 -12.11263 0.0000 0.0000 0.0000 0.0000
18 0.57140 0.0 0.0 -13.14295 -13.14295 -13.14295 -12.57155 0.0000 0.0000 0.0000 0.0000
19 0.56508 0.0 0.0 -13.59059 -13.59059 -13.59059 -13.02551 0.0000 0.0000 0.0000 0.0000
20 0.55658 0.0 0.0 -14.03047 -14.03047 -14.03047 -13.47389 0.0000 0.0000 0.0000 0.0000
21 0.54381 0.0 0.0 -14.45812 -14.45812 -14.45812 -13.91431 0.0000 0.0000 0.0000 0.0000
22 0.52411 0.0 0.0 -14.86634 -14.86634 -14.86634 -14.34223 0.0000 0.0000 0.0000 0.0000
23 0.49509 0.0 0.0 -15.24590 -15.24590 -15.24590 -14.75082 0.0000 0.0000 0.0000 0.0000
24 0.45610 0.0 0.0 -15.58802 -15.58802 -15.58802 -15.13193 0.0000 0.0000 0.0000 0.0000
25 0.40886 0.0 0.0 -15.88687 -15.88687 -15.88687 -15.47801 0.0000 0.0000 0.0000 0.0000
26 0.35685 0.0 0.0 -16.14069 -16.14069 -16.14069 -15.78384 0.0000 0.0000 0.0000 0.0000
27 0.30407 0.0 0.0 -16.35141 -16.35141 -16.35141 -16.04734 0.0000 0.0000 0.0000 0.0000
28 0.25391 0.0 0.0 -16.52336 -16.52336 -16.52336 -16.26945 0.0000 0.0000 0.0000 0.0000
29 0.20861 0.0 0.0 -16.66194 -16.66194 -16.66194 -16.45333 0.0000 0.0000 0.0000 0.0000
30 0.16924 0.0 0.0 -16.77266 -16.77266 -16.77266 -16.60342 0.0000 0.0000 0.0000 0.0000
31 0.13600 0.0 0.0 -16.86059 -16.86059 -16.86059 -16.72459 0.0000 0.0000 0.0000 0.0000
32 0.10849 0.0 0.0 -16.93010 -16.93010 -16.93010 -16.82161 0.0000 0.0000 0.0000 0.0000
33 0.08605 0.0 0.0 -16.98483 -16.98483 -16.98483 -16.89878 0.0000 0.0000 0.0000 0.0000
34 0.06790 0.0 0.0 -17.02773 -17.02773 -17.02773 -16.95984 0.0000 0.0000 0.0000 0.0000
35 0.05332 0.0 0.0 -17.06121 -17.06121 -17.06121 -17.00789 0.0000 0.0000 0.0000 0.0000
36 0.04166 0.0 0.0 -17.08720 -17.08720 -17.08720 -17.04554 0.0000 0.0000 0.0000 0.0000
37 0.03241 0.0 0.0 -17.10729 -17.10729 -17.10729 -17.07488 0.0000 0.0000 0.0000 0.0000
38 0.02512 0.0 0.0 -17.12277 -17.12277 -17.12277 -17.09766 0.0000 0.0000 0.0000 0.0000
39 0.01941 0.0 0.0 -17.13469 -17.13469 -17.13469 -17.11528 0.0000 0.0000 0.0000 0.0000
40 0.01497 0.0 0.0 -17.14387 -17.14387 -17.14387 -17.12889 0.0000 0.0000 0.0000 0.0000
41 0.01155 0.0 0.0 -17.15093 -17.15093 -17.15093 -17.13938 0.0000 0.0000 0.0000 0.0000
42 0.00892 0.0 0.0 -17.15639 -17.15639 -17.15639 -17.14747 0.0000 0.0000 0.0000 0.0000
43 0.00690 0.0 0.0 -17.16063 -17.16063 -17.16063 -17.15372 0.0000 0.0000 0.0000 0.0000
44 0.00537 0.0 0.0 -17.16394 -17.16394 -17.16394 -17.15857 0.0000 0.0000 0.0000 0.0000
45 0.00419 0.0 0.0 -17.16655 -17.16655 -17.16655 -17.16236 0.0000 0.0000 0.0000 0.0000
46 0.00330 0.0 0.0 -17.16862 -17.16862 -17.16862 -17.16532 0.0000 0.0000 0.0000 0.0000
47 0.00261 0.0 0.0 -17.17028 -17.17028 -17.17028 -17.16767 0.0000 0.0000 0.0000 0.0000
48 0.00209 0.0 0.0 -17.17162 -17.17162 -17.17162 -17.16953 0.0000 0.0000 0.0000 0.0000
49 0.00169 0.0 0.0 -17.17271 -17.17271 -17.17271 -17.17103 0.0000 0.0000 0.0000 0.0000
50 0.00137 0.0 0.0 -17.17361 -17.17361 -17.17361 -17.17224 0.0000 0.0000 0.0000 0.0000
51 0.00113 0.0 0.0 -17.17436 -17.17436 -17.17436 -17.17323 0.0000 0.0000 0.0000 0.0000
52 0.00093 0.0 0.0 -17.17498 -17.17498 -17.17498 -17.17405 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.0 -17.17550 -17.17550 -17.17550 -17.17472 0.0000 0.0000 0.0000 0.0000
54 0.00065 0.0 0.0 -17.17594 -17.17594 -17.17594 -17.17529 0.0000 0.0000 0.0000 0.0000
55 0.00054 0.0 0.0 -17.17631 -17.17631 -17.17631 -17.17576 0.0000 0.0000 0.0000 0.0000
56 0.00046 0.0 0.0 -17.17662 -17.17662 -17.17662 -17.17616 0.0000 0.0000 0.0000 0.0000
57 0.00039 0.0 0.0 -17.17688 -17.17688 -17.17688 -17.17650 0.0000 0.0000 0.0000 0.0000
58 0.00033 0.0 0.0 -17.17711 -17.17711 -17.17711 -17.17678 0.0000 0.0000 0.0000 0.0000
59 0.00028 0.0 0.0 -17.17730 -17.17730 -17.17730 -17.17702 0.0000 0.0000 0.0000 0.0000
60 0.00024 0.0 0.0 -17.17746 -17.17746 -17.17746 -17.17723 0.0000 0.0000 0.0000 0.0000
61 0.00020 0.0 0.0 -17.17760 -17.17760 -17.17760 -17.17740 0.0000 0.0000 0.0000 0.0000
62 0.00017 0.0 0.0 -17.17772 -17.17772 -17.17772 -17.17755 0.0000 0.0000 0.0000 0.0000
63 0.00015 0.0 0.0 -17.17782 -17.17782 -17.17782 -17.17767 0.0000 0.0000 0.0000 0.0000
64 0.00012 0.0 0.0 -17.17791 -17.17791 -17.17791 -17.17778 0.0000 0.0000 0.0000 0.0000
65 0.00011 0.0 0.0 -17.17798 -17.17798 -17.17798 -17.17787 0.0000 0.0000 0.0000 0.0000
66 0.00009 0.0 0.0 -17.17804 -17.17804 -17.17804 -17.17795 0.0000 0.0000 0.0000 0.0000
67 0.00008 0.0 0.0 -17.17810 -17.17810 -17.17810 -17.17802 0.0000 0.0000 0.0000 0.0000
68 0.00007 0.0 0.0 -17.17814 -17.17814 -17.17814 -17.17808 0.0000 0.0000 0.0000 0.0000
69 0.00006 0.0 0.0 -17.17818 -17.17818 -17.17818 -17.17813 0.0000 0.0000 0.0000 0.0000
70 0.00005 0.0 0.0 -17.17822 -17.17822 -17.17822 -17.17817 0.0000 0.0000 0.0000 0.0000
71 0.00004 0.0 0.0 -17.17824 -17.17824 -17.17824 -17.17820 0.0000 0.0000 0.0000 0.0000
72 0.00004 0.0 0.0 -17.17827 -17.17827 -17.17827 -17.17823 0.0000 0.0000 0.0000 0.0000
73 0.00003 0.0 0.0 -17.17829 -17.17829 -17.17829 -17.17826 0.0000 0.0000 0.0000 0.0000
74 0.00003 0.0 0.0 -17.17831 -17.17831 -17.17831 -17.17828 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.0 -17.17832 -17.17832 -17.17832 -17.17830 0.0000 0.0000 0.0000 0.0000
76 0.00002 0.0 0.0 -17.17834 -17.17834 -17.17834 -17.17832 0.0000 0.0000 0.0000 0.0000
77 0.00002 0.0 0.0 -17.17835 -17.17835 -17.17835 -17.17833 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.0 -17.17836 -17.17836 -17.17836 -17.17834 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
80 0.00001 0.0 0.0 -17.17837 -17.17837 -17.17837 -17.17836 0.0000 0.0000 0.0000 0.0000
81 0.00001 0.0 0.0 -17.17838 -17.17838 -17.17838 -17.17837 0.0000 0.0000 0.0000 0.0000
82 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
83 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17838 0.0000 0.0000 0.0000 0.0000
84 0.00001 0.0 0.0 -17.17839 -17.17839 -17.17839 -17.17839 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17839 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.0 -17.17840 -17.17840 -17.17840 -17.17840 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17840 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
90 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.0 -17.17841 -17.17841 -17.17841 -17.17841 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17841 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
total energy = -17.17842 Hartree a.u.
kinetic energy = 12.58528 Hartree a.u.
electrostatic energy = -18.19051 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32929 Hartree a.u.
n-l pseudopotential energy = 1.95843 Hartree a.u.
exchange-correlation energy = -4.20234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.73 -12.71 -8.94 -6.91
Allocated memory (kb) = 23532
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21050589 0.02998249 -0.00360890
0.02998249 -0.21060143 -0.00234024
-0.00360890 -0.00234024 -0.08844614
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.235873E-02 0.235085E-02 0.270774E-03
H -0.242591E-02 0.605181E-03 0.162770E-03
H 0.607669E-03 -0.241643E-02 0.100089E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
100 0.00000 0.0 0.0 -17.17842 -17.17842 -17.17842 -17.17842 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/akohlmey/compile/espresso-qmmm/tmp//h2o_51.save
restart file written in 0.103 sec.
Averaged Physical Quantities
accumulated this run
ekinc : 0.44687 0.44687 (AU)
ekin : 11.30009 11.30009 (AU)
epot : -28.24112 -28.24112 (AU)
total energy : -14.77337 -14.77337 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -14.77337 -14.77337 (AU)
econs : -14.77337 -14.77337 (AU)
pressure : 7.21895 7.21895 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.87s CPU 2.00s WALL ( 1 calls)
main_loop : 9.15s CPU 20.14s WALL ( 100 calls)
Called by main_loop:
move_electro : 8.96s CPU 19.69s WALL ( 100 calls)
ortho : 0.13s CPU 0.30s WALL ( 101 calls)
updatc : 0.01s CPU 0.02s WALL ( 101 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.00s CPU 0.01s WALL ( 102 calls)
Called by move_electrons:
rhoofr : 1.37s CPU 2.82s WALL ( 101 calls)
vofrho : 6.77s CPU 15.15s WALL ( 101 calls)
dforce : 0.85s CPU 1.82s WALL ( 202 calls)
calphi : 0.00s CPU 0.00s WALL ( 101 calls)
nlfl : 0.01s CPU 0.01s WALL ( 101 calls)
Called by ortho:
ortho_iter : 0.06s CPU 0.14s WALL ( 101 calls)
rsg : 0.03s CPU 0.07s WALL ( 101 calls)
rhoset : 0.02s CPU 0.04s WALL ( 101 calls)
sigset : 0.01s CPU 0.02s WALL ( 101 calls)
tauset : 0.01s CPU 0.03s WALL ( 101 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 101 calls)
nlfq : 0.01s CPU 0.06s WALL ( 101 calls)
nlsm1 : 0.00s CPU 0.01s WALL ( 102 calls)
nlsm2 : 0.01s CPU 0.06s WALL ( 101 calls)
fft : 2.25s CPU 6.28s WALL ( 808 calls)
ffts : 0.55s CPU 1.17s WALL ( 202 calls)
fftw : 1.16s CPU 2.68s WALL ( 606 calls)
fft_scatter : 1.67s CPU 7.71s WALL ( 1616 calls)
betagx : 0.26s CPU 0.42s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.73s CPU 1.67s WALL ( 1 calls)
init_dim : 0.03s CPU 0.09s WALL ( 1 calls)
newnlinit : 0.10s CPU 0.48s WALL ( 1 calls)
from_scratch : 0.10s CPU 0.22s WALL ( 1 calls)
ortho_iter : 0.06s CPU 0.14s WALL ( 101 calls)
CP : 10.08s CPU 22.30s WALL
This run was terminated on: 11:52:23 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libcpv finished with exit status 0
espresso-5.1/COUPLE/tests/clean_all 0000755 0001750 0001750 00000000113 12341373026 015267 0 ustar mba mba #!/bin/sh
rm -r pwscf.* > /dev/null 2>&1
rm *.out > /dev/null 2>&1
exit 0
espresso-5.1/COUPLE/tests/h2o-mt-blyp.cp.in 0000644 0001750 0001750 00000002001 12341373026 016430 0 ustar mba mba &control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 100,
iprint = 100,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o'
verbosity = 'medium'
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
ecutwfc = 80.0,
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
electron_dynamics = 'damp',
electron_damping = 0.2
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.00d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1
espresso-5.1/COUPLE/tests/scf.pw.c-4.ref 0000644 0001750 0001750 00000024071 12341373026 015720 0 ustar mba mba rank 6 of 7 is reserved
rank 7 of 7 is reserved
rank 5 of 7 is reserved
rank 4 of 7 is reserved
Calling PW library interface with these flags:
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:57
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 13 362 362 70
Max 41 41 14 366 366 71
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 51, 4)
NL pseudopotentials 0.01 Mb ( 51, 8)
Each V/rho on FFT grid 0.01 Mb ( 900)
Each G-vector array 0.00 Mb ( 366)
G-vector shells 0.00 Mb ( 42)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 51, 16)
Each subspace H/S matrix 0.00 Mb ( 8, 8)
Each matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.11 Mb ( 900, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.94E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -15.79104447 Ry
Harris-Foulkes estimate = -15.81239250 Ry
estimated scf accuracy < 0.06374172 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -15.79409748 Ry
Harris-Foulkes estimate = -15.79442401 Ry
estimated scf accuracy < 0.00230269 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79447838 Ry
Harris-Foulkes estimate = -15.79450070 Ry
estimated scf accuracy < 0.00006276 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.84E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79449510 Ry
Harris-Foulkes estimate = -15.79449676 Ry
estimated scf accuracy < 0.00000441 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.51E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9164 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378865 Ry
hartree contribution = 1.08428733 Ry
xc contribution = -4.81281332 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020599 -0.00000000 -0.00000000 -30.30 -0.00 -0.00
-0.00000000 -0.00020599 0.00000000 -0.00 -30.30 0.00
-0.00000000 0.00000000 -0.00020599 -0.00 0.00 -30.30
Writing output data file pwscf.save
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
stress : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.02s CPU 0.03s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.02s CPU 0.03s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.00s CPU 0.01s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 31 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 37 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.00s CPU 0.01s WALL ( 332 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.00s WALL ( 360 calls)
PWSCF : 0.11s CPU 0.13s WALL
This run was terminated on: 11:51:57 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 1 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
rank 0 return value is: 0
espresso-5.1/COUPLE/tests/scf.pw.f-0.ref 0000644 0001750 0001750 00000023721 12341373026 015720 0 ustar mba mba Calling PW library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 13 362 362 70
Max 41 41 14 366 366 71
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 51, 4)
NL pseudopotentials 0.01 Mb ( 51, 8)
Each V/rho on FFT grid 0.01 Mb ( 900)
Each G-vector array 0.00 Mb ( 366)
G-vector shells 0.00 Mb ( 42)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 51, 16)
Each subspace H/S matrix 0.00 Mb ( 8, 8)
Each matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.11 Mb ( 900, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.93E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.79105082 Ry
Harris-Foulkes estimate = -15.81238967 Ry
estimated scf accuracy < 0.06371129 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.96E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.79409721 Ry
Harris-Foulkes estimate = -15.79442497 Ry
estimated scf accuracy < 0.00230625 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -15.79447820 Ry
Harris-Foulkes estimate = -15.79450082 Ry
estimated scf accuracy < 0.00006319 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.90E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -15.79449508 Ry
Harris-Foulkes estimate = -15.79449680 Ry
estimated scf accuracy < 0.00000454 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9164 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378896 Ry
hartree contribution = 1.08428684 Ry
xc contribution = -4.81281315 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020599 0.00000000 0.00000000 -30.30 0.00 0.00
0.00000000 -0.00020599 -0.00000000 0.00 -30.30 -0.00
0.00000000 -0.00000000 -0.00020599 0.00 -0.00 -30.30
Writing output data file pwscf.save
init_run : 0.02s CPU 0.05s WALL ( 1 calls)
electrons : 0.02s CPU 0.05s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.04s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
cegterg : 0.01s CPU 0.04s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.00s CPU 0.01s WALL ( 18 calls)
g_psi : 0.00s CPU 0.00s WALL ( 11 calls)
cdiaghg : 0.01s CPU 0.03s WALL ( 16 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 19 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.00s CPU 0.01s WALL ( 168 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.01s WALL ( 196 calls)
PWSCF : 0.12s CPU 0.29s WALL
This run was terminated on: 11:51:51 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
espresso-5.1/COUPLE/tests/scf.pw.c-0.ref 0000644 0001750 0001750 00000024101 12341373026 015706 0 ustar mba mba Calling PW library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 1
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:52
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 20 20 6 181 181 34
Max 21 21 7 185 185 36
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 26, 4)
NL pseudopotentials 0.00 Mb ( 26, 8)
Each V/rho on FFT grid 0.01 Mb ( 450)
Each G-vector array 0.00 Mb ( 185)
G-vector shells 0.00 Mb ( 41)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 26, 16)
Each subspace H/S matrix 0.00 Mb ( 8, 8)
Each matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.05 Mb ( 450, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.95E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79102424 Ry
Harris-Foulkes estimate = -15.81238986 Ry
estimated scf accuracy < 0.06377019 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79409328 Ry
Harris-Foulkes estimate = -15.79441899 Ry
estimated scf accuracy < 0.00230167 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79447824 Ry
Harris-Foulkes estimate = -15.79450051 Ry
estimated scf accuracy < 0.00006275 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.84E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -15.79449511 Ry
Harris-Foulkes estimate = -15.79449676 Ry
estimated scf accuracy < 0.00000441 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.51E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9165 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378626 Ry
hartree contribution = 1.08429105 Ry
xc contribution = -4.81281467 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020597 -0.00000000 -0.00000000 -30.30 -0.00 -0.00
-0.00000000 -0.00020597 0.00000000 -0.00 -30.30 0.00
-0.00000000 0.00000000 -0.00020597 -0.00 0.00 -30.30
Writing output data file pwscf.save
init_run : 0.01s CPU 0.05s WALL ( 1 calls)
electrons : 0.04s CPU 0.10s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.03s CPU 0.08s WALL ( 6 calls)
sum_band : 0.00s CPU 0.01s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.03s CPU 0.08s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.02s WALL ( 35 calls)
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
cdiaghg : 0.02s CPU 0.05s WALL ( 31 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 37 calls)
fft : 0.00s CPU 0.01s WALL ( 28 calls)
fftw : 0.01s CPU 0.02s WALL ( 332 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.02s WALL ( 360 calls)
PWSCF : 0.11s CPU 0.26s WALL
This run was terminated on: 11:51:52 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
rank 0 return value is: 0
rank 2 return value is: 0
rank 3 return value is: 0
rank 7 return value is: 0
rank 6 return value is: 0
rank 4 return value is: 0
rank 1 return value is: 0
rank 5 return value is: 0
espresso-5.1/COUPLE/README 0000644 0001750 0001750 00000001104 12341373026 013146 0 ustar mba mba Library Interface to Quantum ESPRESSO
This package allows calling programs of the Quantum Espresso package as
subroutines. At the moment this feature is restricted to do something
similar to calling an executable with the corresponding flags through
the system() command. This is useful for building hybrid parallel programs
where multiple executables, or multiple copies of the same executable
are sharing a single MPI communicator and need to exchange information
during the run.
Additional APIs will be added as the need arises.
Authors:
Axel Kohlmeyer
espresso-5.1/COUPLE/include/ 0000755 0001750 0001750 00000000000 12341373041 013712 5 ustar mba mba espresso-5.1/COUPLE/include/libqecouple.h 0000644 0001750 0001750 00000002047 12341373026 016375 0 ustar mba mba /*
* Copyright (C) 2013 Quantum ESPRESSO group
* This file is distributed under the terms of the
* GNU General Public License. See the file `License'
* in the root directory of the present distribution,
* or http://www.gnu.org/copyleft/gpl.txt .
*/
/* C/C++ interface to the codes of the Quantum ESPRESSO package */
#ifndef QE_LIBCOUPLE_H
#define QE_LIBCOUPLE_H
#ifdef __cplusplus
extern "C" {
#endif
/* interface to pw.x */
/* launch a pw.x-like calculation */
void c2libpwscf(int lib_comm, int nimage, int npot, int npool, int ntaskgroup,
int nband, int ndiag, int *exit_status, char *input_file);
/* interface to cp.x */
/* launch a cp.x-like calculation */
void c2libcpv(int lib_comm, int nimage, int npot, int npool, int ntaskgroup,
int nband, int ndiag, int *exit_status, char *input_file);
/* accessing the qmmm.f90 module */
/* pass in the inter program communicator */
void c2qmmm_mpi_config(int qmmm_mode, int inter_comm, int verb, int inter_rank);
#ifdef __cplusplus
}
#endif
#endif /* QE_LIBCOUPLE_H */
espresso-5.1/COUPLE/src/ 0000755 0001750 0001750 00000000000 12341373041 013056 5 ustar mba mba espresso-5.1/COUPLE/src/libpwscf.f90 0000644 0001750 0001750 00000005661 12341373026 015222 0 ustar mba mba !
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE c2libpwscf(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile) BIND(C)
!----------------------------------------------------------------------------
!
! ... C wrapper for library interface to the Pwscf
USE ISO_C_BINDING
!
IMPLICIT NONE
!
INTEGER (kind=C_INT), VALUE :: lib_comm, nim, npt, npl, nta, nbn, ndg
INTEGER (kind=C_INT), INTENT(OUT) :: retval
CHARACTER (kind=C_CHAR), INTENT(IN) :: infile(*)
INTEGER :: i, lib_comm_, nim_, npt_, npl_, nta_, nbn_, ndg_, retval_
CHARACTER(LEN=80) :: infile_
!
! ... Copy C data types to Fortran data types
lib_comm_ = lib_comm
nim_ = nim
npt_ = npt
npl_ = npl
nta_ = nta
nbn_ = nbn
ndg_ = ndg
retval = 0
infile_ = ' '
!
! ... Copying a string from C to Fortran is a bit ugly.
DO i=1,80
IF (infile(i) == C_NULL_CHAR) EXIT
infile_ = TRIM(infile_) // infile(i)
END DO
!
CALL f2libpwscf(lib_comm_,nim_,npt_,npl_,nta_,nbn_,ndg_,retval_,infile_)
retval = retval_
!
END SUBROUTINE c2libpwscf
!
!----------------------------------------------------------------------------
SUBROUTINE f2libpwscf(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile)
!----------------------------------------------------------------------------
!
! ... Library interface to the Plane Wave Self-Consistent Field code
!
USE environment, ONLY : environment_start
USE mp_global, ONLY : mp_startup
USE read_input, ONLY : read_input_file
USE command_line_options, ONLY: set_command_line
USE parallel_include
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: lib_comm, nim, npt, npl, nta, nbn, ndg
INTEGER, INTENT(INOUT) :: retval
CHARACTER(LEN=80) :: infile
!
#if defined(DEBUG_QECOUPLE)
INTEGER :: me, num, ierr
CALL MPI_COMM_SIZE(lib_comm,num,ierr)
IF (ierr /= MPI_SUCCESS) THEN
CALL MPI_ERROR_STRING(ierr, infile, 80, retval)
PRINT*,'MPI Error: ', infile
STOP 100
END IF
CALL MPI_COMM_RANK(lib_comm,me,ierr)
IF (me == 0) THEN
PRINT*, 'Calling PW library interface with these flags:'
PRINT*, 'communicator index: ', lib_comm
PRINT*, 'communicator size: ', num
PRINT*, 'nimage: ', nim
PRINT*, 'npot: ', npt
PRINT*, 'npool: ', npl
PRINT*, 'ntaskg: ', nta
PRINT*, 'nband: ', nbn
PRINT*, 'ndiag: ', ndg
PRINT*, 'input: "',TRIM(infile),'"'
END IF
#endif
!
CALL set_command_line( nimage=nim, npot=npt, npool=npl, ntg=nta, &
nband=nbn, ndiag=ndg )
CALL mp_startup ( my_world_comm=lib_comm )
CALL environment_start ( 'PWSCF' )
!
CALL read_input_file ('PW', infile )
!
! ... Perform actual calculation
!
CALL run_pwscf ( retval )
!
CALL stop_run( retval )
!
END SUBROUTINE f2libpwscf
espresso-5.1/COUPLE/src/libcpv.f90 0000644 0001750 0001750 00000007063 12341373026 014666 0 ustar mba mba !
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE c2libcpv(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile) BIND(C)
!----------------------------------------------------------------------------
!
! ... C wrapper for library interface to the Pwscf
USE ISO_C_BINDING
!
IMPLICIT NONE
!
INTEGER (kind=C_INT), VALUE :: lib_comm, nim, npt, npl, nta, nbn, ndg
INTEGER (kind=C_INT), INTENT(OUT) :: retval
CHARACTER (kind=C_CHAR), INTENT(IN) :: infile(*)
INTEGER :: i, lib_comm_, nim_, npt_, npl_, nta_, nbn_, ndg_, retval_
CHARACTER(LEN=80) :: infile_
!
! ... Copy C data types to Fortran data types
lib_comm_ = lib_comm
nim_ = nim
npt_ = npt
npl_ = npl
nta_ = nta
nbn_ = nbn
ndg_ = ndg
retval = 0
infile_ = ' '
!
! ... Copying a string from C to Fortran is a bit ugly.
DO i=1,80
IF (infile(i) == C_NULL_CHAR) EXIT
infile_ = TRIM(infile_) // infile(i)
END DO
!
CALL f2libcpv(lib_comm_,nim_,npt_,npl_,nta_,nbn_,ndg_,retval_,infile_)
retval = retval_
!
END SUBROUTINE c2libcpv
!
!----------------------------------------------------------------------------
SUBROUTINE f2libcpv(lib_comm,nim,npt,npl,nta,nbn,ndg,retval,infile)
!----------------------------------------------------------------------------
!
! ... Library interface to the QE CPV code
!
USE input, ONLY : iosys_pseudo, iosys
USE read_input, ONLY : read_input_file
USE mp_global, ONLY : mp_startup
USE io_global, ONLY : ionode, ionode_id
USE environment, ONLY : environment_start
USE check_stop, ONLY : check_stop_init
USE mp_images, ONLY : intra_image_comm
USE command_line_options, ONLY : set_command_line
USE parallel_include
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: lib_comm, nim, npt, npl, nta, nbn, ndg
INTEGER, INTENT(INOUT) :: retval
CHARACTER(LEN=80) :: infile
!
#if defined(DEBUG_QECOUPLE)
INTEGER :: me, num, ierr
CALL MPI_COMM_SIZE(lib_comm,num,ierr)
IF (ierr /= MPI_SUCCESS) THEN
CALL MPI_ERROR_STRING(ierr, infile, 80, retval)
PRINT*,'MPI Error: ', infile
STOP 100
END IF
CALL MPI_COMM_RANK(lib_comm,me,ierr)
IF (me == 0) THEN
PRINT*, 'Calling CPV library interface with these flags:'
PRINT*, 'communicator index: ', lib_comm
PRINT*, 'communicator size: ', num
PRINT*, 'nimage: ', nim
PRINT*, 'npot: ', npt
PRINT*, 'npool: ', npl
PRINT*, 'ntaskg: ', nta
PRINT*, 'nband: ', nbn
PRINT*, 'ndiag: ', ndg
PRINT*, 'input: "',TRIM(infile),'"'
END IF
#endif
!
CALL set_command_line( nimage=nim, npot=npt, npool=npl, ntg=nta, &
nband=nbn, ndiag=ndg )
!
CALL mp_startup ( my_world_comm=lib_comm )
CALL environment_start ( 'CP' )
!
IF(ionode) CALL plugin_arguments()
CALL plugin_arguments_bcast(ionode_id,intra_image_comm)
!
! ... open, read, close the input file
!
CALL read_input_file( 'CP', infile )
!
! ... read in pseudopotentials files and then
! ... copy pseudopotential parameters into internal variables
!
CALL iosys_pseudo()
!
! ... copy-in input parameters from input_parameter module
!
CALL iosys()
!
! call to void routine for user define / plugin patches initializations
! temporary moved to init_run
! CALL plugin_initialization()
!
!
CALL check_stop_init()
!
CALL cpr_loop( 1 )
!
CALL stop_run()
retval = 0
!
END SUBROUTINE f2libcpv
espresso-5.1/COUPLE/src/libqemod.f90 0000644 0001750 0001750 00000003071 12341373026 015176 0 ustar mba mba !
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!==-----------------------------------------------------------------------==!
! Wrappers for accessing facilities in the Modules subdirectory
!----------------------------------------------------------------------------
! These init subroutines have to be outside of Fortran modules so they
! can be called from C/C++ or Fortran code
!==-----------------------------------------------------------------------==!
! Configure qm/mm interface for MPI message passing, C version
SUBROUTINE c2qmmm_mpi_config ( qmmm_mode, inter_comm, verb, steps ) BIND(C)
USE iso_c_binding
USE qmmm, ONLY: qmmm_config
IMPLICIT NONE
!
INTEGER(C_INT), VALUE, INTENT(in) :: qmmm_mode, inter_comm, verb, steps
CALL qmmm_config( mode=qmmm_mode, comm=inter_comm, verbose=verb, step=steps )
END SUBROUTINE c2qmmm_mpi_config
!==-----------------------------------------------------------------------==!
! Configure qm/mm interface for MPI message passing, Fortran version
SUBROUTINE f2qmmm_mpi_config ( qmmm_mode, inter_comm, verb, steps )
USE iso_c_binding
USE qmmm, ONLY: qmmm_config
IMPLICIT NONE
!
INTEGER, INTENT(in) :: qmmm_mode, inter_comm, verb, steps
CALL qmmm_config( mode=qmmm_mode, comm=inter_comm, verbose=verb, step=steps )
END SUBROUTINE f2qmmm_mpi_config
!==-----------------------------------------------------------------------==!
espresso-5.1/COUPLE/src/Makefile 0000644 0001750 0001750 00000002265 12341373026 014526 0 ustar mba mba # Makefile for library coupling interface
include ../../make.sys
# location of required modules and include files
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../CPV/src
IFLAGS=#-DDEBUG_QECOUPLE
TLDEPS=pw cp
COUPLEOBJS= \
libpwscf.o \
libcpv.o \
libqemod.o
########################################################################
all : tldeps libqecouple.a
libqecouple.a : $(COUPLEOBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
tldeps :
if test -n "$(TLDEPS)" ; then \
( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
clean :
- /bin/rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L
# we currently need to specify explicit dependencies here
libpwscf.o: libpwscf.f90 ../../Modules/environment.o ../../Modules/mp_global.o \
../../Modules/read_input.o ../../Modules/command_line_options.o \
../../Modules/parallel_include.o
libcpv.o: libcpv.f90 ../../Modules/environment.o ../../Modules/mp_global.o \
../../Modules/read_input.o ../../Modules/command_line_options.o \
../../Modules/mp_images.o ../../Modules/check_stop.o \
../../Modules/io_global.o ../../Modules/parallel_include.o \
../../CPV/src/input.o
libqemod.o: libqemod.f90 ../../Modules/qmmm.o
# DO NOT DELETE
espresso-5.1/COUPLE/examples/ 0000755 0001750 0001750 00000000000 12341373041 014105 5 ustar mba mba espresso-5.1/COUPLE/examples/f2pw.f90 0000644 0001750 0001750 00000006003 12341373026 015305 0 ustar mba mba !
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
PROGRAM qecouple
!----------------------------------------------------------------------------
!
! ... Test program for Q-E library interface
!
IMPLICIT NONE
INCLUDE 'mpif.h'
!
INTEGER :: i, exit_status, ierr, ncpu, me, key, new_comm, nargs
INTEGER :: nimage, npots, npools, ntg, nband, ndiag, nres
CHARACTER(LEN=80) :: input_file, arg
!
! set defaults
nimage = 1
npots = 1
npools = 1
ntg = 1
nband = 1
ndiag = 1
nres = 0
input_file = ' '
!
! MPI setup
CALL mpi_init(ierr)
CALL mpi_comm_size(MPI_COMM_WORLD,ncpu,ierr)
CALL mpi_Comm_rank(MPI_COMM_WORLD,me,ierr)
!
! parse command line flags
nargs = command_argument_count()
i = 1
DO
CALL getarg(i,arg)
IF (LEN_TRIM(arg) == 0) EXIT
!
i = i + 1
IF (i > nargs) EXIT
!
SELECT CASE ( TRIM(arg) )
!
CASE ( '-i', '-in', '-inp', '-input' )
CALL getarg(i, input_file)
IF ( TRIM (input_file) == ' ') GO TO 15
i = i + 1
CASE ( '-ni', '-nimage', '-nimages' )
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) nimage
i = i + 1
CASE ( '-npot', '-npots' )
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) npots
i = i + 1
CASE ( '-nk', '-npool', '-npools')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) npools
i = i + 1
CASE ( '-nt', '-ntg', '-ntask_groups')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) ntg
i = i + 1
CASE ( '-nb', '-nband', '-nbgrp', '-nband_group')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) nband
i = i + 1
CASE ( '-nd', '-ndiag', '-northo', '-nproc_diag', '-nproc_ortho')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) ndiag
i = i + 1
CASE ( '-nr', '-nres', '-nreserved')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) nres
i = i + 1
CASE DEFAULT
PRINT*, 'unknown input flag: ',TRIM(arg)
CALL mpi_abort(MPI_COMM_WORLD,-1,ierr)
END SELECT
END DO
15 CONTINUE
key = MPI_UNDEFINED
IF (me < (ncpu - nres)) key = 1
CALL mpi_comm_split(MPI_COMM_WORLD, key, me, new_comm, ierr)
IF (new_comm /= MPI_COMM_NULL) THEN
CALL f2libpwscf(new_comm,nimage,npots,npools,ntg,nband,ndiag, &
exit_status, input_file)
PRINT *, 'Call to libpwscf finished with exit status', exit_status
ELSE
PRINT *, 'Reserved CPU rank:', me, " of", ncpu-1
exit_status = 0
END IF
!
CALL mpi_finalize(ierr)
CALL do_stop( exit_status )
!
STOP
!
END PROGRAM qecouple
espresso-5.1/COUPLE/examples/f2cp.f90 0000644 0001750 0001750 00000005741 12341373026 015271 0 ustar mba mba !
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------------
PROGRAM qecouple
!----------------------------------------------------------------------------
!
! ... Test program for Q-E library interface
!
IMPLICIT NONE
INCLUDE 'mpif.h'
!
INTEGER :: i, exit_status, ierr, ncpu, me, key, new_comm, nargs
INTEGER :: nimage, npots, npools, ntg, nband, ndiag, nres
CHARACTER(LEN=80) :: input_file, arg
!
! set defaults
nimage = 1
npots = 1
npools = 1
ntg = 1
nband = 1
ndiag = 1
nres = 0
input_file = ' '
!
! MPI setup
CALL mpi_init(ierr)
CALL mpi_comm_size(MPI_COMM_WORLD,ncpu,ierr)
CALL mpi_Comm_rank(MPI_COMM_WORLD,me,ierr)
!
! parse command line flags
nargs = command_argument_count()
i = 1
DO
CALL getarg(i,arg)
IF (LEN_TRIM(arg) == 0) EXIT
!
i = i + 1
IF (i > nargs) EXIT
!
SELECT CASE ( TRIM(arg) )
!
CASE ( '-i', '-in', '-inp', '-input' )
CALL getarg(i, input_file)
IF ( TRIM (input_file) == ' ') GO TO 15
i = i + 1
CASE ( '-ni', '-nimage', '-nimages' )
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) nimage
i = i + 1
CASE ( '-npot', '-npots' )
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) npots
i = i + 1
CASE ( '-nk', '-npool', '-npools')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) npools
i = i + 1
CASE ( '-nt', '-ntg', '-ntask_groups')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) ntg
i = i + 1
CASE ( '-nb', '-nband', '-nbgrp', '-nband_group')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) nband
i = i + 1
CASE ( '-nd', '-ndiag', '-northo', '-nproc_diag', '-nproc_ortho')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) ndiag
i = i + 1
CASE ( '-nr', '-nres', '-nreserved')
CALL getarg(i, arg)
READ ( arg, *, ERR = 15, END = 15) nres
i = i + 1
CASE DEFAULT
PRINT*, 'unknown input flag: ',TRIM(arg)
CALL mpi_abort(MPI_COMM_WORLD,-1,ierr)
END SELECT
END DO
15 CONTINUE
key = MPI_UNDEFINED
IF (me < (ncpu - nres)) key = 1
CALL mpi_comm_split(MPI_COMM_WORLD, key, me, new_comm, ierr)
IF (new_comm /= MPI_COMM_NULL) THEN
CALL f2libcpv(new_comm,nimage,npots,npools,ntg,nband,ndiag, &
exit_status, input_file)
PRINT *, 'Call to libcpv finished with exit status', exit_status
ELSE
PRINT *, 'Reserved CPU rank:', me, " of", ncpu-1
exit_status = 0
END IF
!
CALL mpi_finalize(ierr)
!
STOP
!
END PROGRAM qecouple
espresso-5.1/COUPLE/examples/c2cp.cpp 0000644 0001750 0001750 00000006114 12341373026 015445 0 ustar mba mba //
// Copyright (C) 2013 Quantum ESPRESSO group
// This file is distributed under the terms of the
// GNU General Public License. See the file `License'
// in the root directory of the present distribution,
// or http://www.gnu.org/copyleft/gpl.txt .
//
#include
#include
#include
#include
#include "libqecouple.h"
// ... Test program for Q-E library interface
int main(int argc, char **argv)
{
int retval, pw_comm, ncpu, key, me;
char input[81] = { ' ', '\0' };
MPI_Comm new_comm;
MPI_Init(&argc, &argv);
MPI_Comm_size(MPI_COMM_WORLD,&ncpu);
MPI_Comm_rank(MPI_COMM_WORLD,&me);
// parse command line flags.
int i=1;
int nimage=1, npots=1, npools=1, ntg=1, nband=1, ndiag=1, nres=0;
while (i < argc-1) {
if (strncmp("-i",argv[i],2) == 0) {
++i;
strncpy(input, argv[i], 80);
input[80] = '\0';
++i;
continue;
}
if (strncmp("-ni",argv[i],3) == 0) {
++i;
nimage=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-npot",argv[i],5) == 0) {
++i;
npots=std::atoi(argv[i]);
++i;
continue;
}
if ((strncmp("-nk",argv[i],3) == 0)
|| (strncmp("-npoo",argv[i],5) == 0)) {
++i;
ndiag=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-nt",argv[i],3) == 0) {
++i;
ntg=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-nb",argv[i],3) == 0) {
++i;
nband=std::atoi(argv[i]);
++i;
continue;
}
if ((strncmp("-nd",argv[i],3) == 0)
|| (strncmp("-no",argv[i],3) == 0)
|| (strcmp("-nproc_diag",argv[i]) == 0)
|| (strcmp("-nproc_ortho",argv[i]) == 0)) {
++i;
ndiag=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-nr",argv[i],3) == 0) {
++i;
nres=std::atoi(argv[i]);
++i;
continue;
}
std::cerr << "usage: " << argv[0] << " -flag1 -flag2 \n"
<< std::endl;
return -1;
}
if (i != argc) {
std::cerr << "usage: " << argv[0] << " -flag1 -flag2 \n"
<< std::endl;
return -1;
}
// Create new C-style communicator and convert to Fortran
key = MPI_UNDEFINED;
if (me < (ncpu - nres))
key = 1;
MPI_Comm_split(MPI_COMM_WORLD, key, me, &new_comm);
if (new_comm != MPI_COMM_NULL) {
pw_comm = MPI_Comm_c2f(new_comm);
// call Q-E
c2libcpv(pw_comm,nimage,npots,npools,ntg,nband,ndiag,&retval,input);
std::cout << " rank " << me << " return value is: " << retval << std::endl;
} else {
std::cout << " rank " << me << " of " << ncpu -1 << " is reserved" << std::endl;
retval = 0;
}
MPI_Finalize();
return retval;
}
espresso-5.1/COUPLE/examples/README 0000644 0001750 0001750 00000002026 12341373026 014770 0 ustar mba mba Example Programs for the Library Interface to Quantum ESPRESSO
The programs in this directory demonstrate how the library
interface can be used. The following examples are provided.
To compile first do "make couple" on the top level and then
compile with either make -f Makefile.gfortran or
make -f Makefile.ifort depending whether you used gcc/gfortran
or icc/ifort to compile Quantume ESPRESSO.
c2pw.x and f2pw.x
=================
These programs mimick the pw.x executable and provide the
same command line flags with the additional flag -nreserve
(or -nres, or -nr) which "reserves" the requested number of
processors and thus is an example for how some other subroutines
can be run alongside pw.x using the same MPI infrastructure.
The c2pw.x program is written in C++, f2pw.x in Fortran and
they show how to pass along the necessary flags and input
to the library with either C or Fortran bindings.
c2cp.x and f2cp.x
=================
These programs mimick the cp.x executable in the same way
as c2pw.x and f2pw.x follow the pw.x code.
espresso-5.1/COUPLE/examples/Makefile.gfortran 0000644 0001750 0001750 00000002354 12341373026 017375 0 ustar mba mba # Makefile for library coupling interface
include ../../make.sys
# FLAGS for OpenMPI when QE was compiled with GNU Fortran 4.x
MPICXX=mpicxx
MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -g
MPILIBS=-lgfortran -lmpi_f77 -lmpi
# location of required libraries
PWOBJS = ../src/libqecouple.a ../../PW/src/libpw.a ../../Modules/libqemod.a
CPOBJS = ../src/libqecouple.a ../../CPV/src/libcp.a ../../Modules/libqemod.a
LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
TLDEPS=couple
all : tldeps c2pw.x f2pw.x c2cp.x f2cp.x
f2pw.x : f2pw.o $(PWOBJS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ $^ $(LIBS)
c2pw.x : c2pw.o $(PWOBJS) $(LIBOBJS)
$(MPICXX) $(LDFLAGS) -o $@ $^ $(MPILIBS) $(LIBS)
f2cp.x : f2cp.o $(CPOBJS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ $^ $(LIBS)
c2cp.x : c2cp.o $(CPOBJS) $(LIBOBJS)
$(MPICXX) $(LDFLAGS) -o $@ $^ $(MPILIBS) $(LIBS)
%.o: %.cpp
$(MPICXX) -I../include -c $(MPICXXFLAGS) $< -o $@
tldeps:
test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
clean :
- /bin/rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L
# explicit dependencies
f2pw.o: f2pw.f90
c2pw.o: c2pw.cpp ../include/libqecouple.h
f2cp.o: f2cp.f90
c2cp.o: c2cp.cpp ../include/libqecouple.h
# DO NOT DELETE
espresso-5.1/COUPLE/examples/Makefile.ifort 0000644 0001750 0001750 00000002446 12341373026 016700 0 ustar mba mba # Makefile for library coupling interface
include ../../make.sys
# FLAGS for OpenMPI when QE was compiled with Intel Fortran 13.x
MPICXX=mpiicpc
MPICXXFLAGS=-DOMPI_SKIP_MPICXX=1 -O2 -Wall -DDEBUG_QECOUPLE -g
MPILIBS=-Wl,-Bstatic,-lifport,-lifcore,-limf,-Bdynamic -lmpi_f77 -lmpi
# location of required libraries
PWOBJS = ../src/libqecouple.a ../../PW/src/libpw.a ../../Modules/libqemod.a
CPOBJS = ../src/libqecouple.a ../../CPV/src/libcp.a ../../Modules/libqemod.a
LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
TLDEPS=couple
all : tldeps c2pw.x f2pw.x c2cp.x f2cp.x
f2pw.x : f2pw.o $(PWOBJS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ $^ $(LIBS)
c2pw.x : c2pw.o $(PWOBJS) $(LIBOBJS)
$(MPICXX) $(LDFLAGS) -o $@ $^ $(MPILIBS) $(LIBS)
f2cp.x : f2cp.o $(CPOBJS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ $^ $(LIBS)
c2cp.x : c2cp.o $(CPOBJS) $(LIBOBJS)
$(MPICXX) $(LDFLAGS) -o $@ $^ $(MPILIBS) $(LIBS)
%.o: %.cpp
$(MPICXX) -I../include -c $(MPICXXFLAGS) $< -o $@
tldeps:
test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
clean :
- /bin/rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L
# explicit dependencies
f2pw.o: f2pw.f90
c2pw.o: c2pw.cpp ../include/libqecouple.h
f2cp.o: f2cp.f90
c2cp.o: c2cp.cpp ../include/libqecouple.h
# DO NOT DELETE
espresso-5.1/COUPLE/examples/c2pw.cpp 0000644 0001750 0001750 00000006116 12341373026 015473 0 ustar mba mba //
// Copyright (C) 2013 Quantum ESPRESSO group
// This file is distributed under the terms of the
// GNU General Public License. See the file `License'
// in the root directory of the present distribution,
// or http://www.gnu.org/copyleft/gpl.txt .
//
#include
#include
#include
#include
#include "libqecouple.h"
// ... Test program for Q-E library interface
int main(int argc, char **argv)
{
int retval, pw_comm, ncpu, key, me;
char input[81] = { ' ', '\0' };
MPI_Comm new_comm;
MPI_Init(&argc, &argv);
MPI_Comm_size(MPI_COMM_WORLD,&ncpu);
MPI_Comm_rank(MPI_COMM_WORLD,&me);
// parse command line flags.
int i=1;
int nimage=1, npots=1, npools=1, ntg=1, nband=1, ndiag=1, nres=0;
while (i < argc-1) {
if (strncmp("-i",argv[i],2) == 0) {
++i;
strncpy(input, argv[i], 80);
input[80] = '\0';
++i;
continue;
}
if (strncmp("-ni",argv[i],3) == 0) {
++i;
nimage=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-npot",argv[i],5) == 0) {
++i;
npots=std::atoi(argv[i]);
++i;
continue;
}
if ((strncmp("-nk",argv[i],3) == 0)
|| (strncmp("-npoo",argv[i],5) == 0)) {
++i;
ndiag=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-nt",argv[i],3) == 0) {
++i;
ntg=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-nb",argv[i],3) == 0) {
++i;
nband=std::atoi(argv[i]);
++i;
continue;
}
if ((strncmp("-nd",argv[i],3) == 0)
|| (strncmp("-no",argv[i],3) == 0)
|| (strcmp("-nproc_diag",argv[i]) == 0)
|| (strcmp("-nproc_ortho",argv[i]) == 0)) {
++i;
ndiag=std::atoi(argv[i]);
++i;
continue;
}
if (strncmp("-nr",argv[i],3) == 0) {
++i;
nres=std::atoi(argv[i]);
++i;
continue;
}
std::cerr << "usage: " << argv[0] << " -flag1 -flag2 \n"
<< std::endl;
return -1;
}
if (i != argc) {
std::cerr << "usage: " << argv[0] << " -flag1 -flag2 \n"
<< std::endl;
return -1;
}
// Create new C-style communicator and convert to Fortran
key = MPI_UNDEFINED;
if (me < (ncpu - nres))
key = 1;
MPI_Comm_split(MPI_COMM_WORLD, key, me, &new_comm);
if (new_comm != MPI_COMM_NULL) {
pw_comm = MPI_Comm_c2f(new_comm);
// call Q-E
c2libpwscf(pw_comm,nimage,npots,npools,ntg,nband,ndiag,&retval,input);
std::cout << " rank " << me << " return value is: " << retval << std::endl;
} else {
std::cout << " rank " << me << " of " << ncpu -1 << " is reserved" << std::endl;
retval = 0;
}
MPI_Finalize();
return retval;
}
espresso-5.1/COUPLE/Makefile 0000644 0001750 0001750 00000001102 12341373026 013724 0 ustar mba mba # Makefile for COUPLE
sinclude ../make.sys
default: all
all: libcouple
libcouple:
( cd src ; $(MAKE) all || exit 1 )
doc:
if test -d Doc ; then \
( cd Doc ; $(MAKE) all || exit 1) ; fi
doc_clean:
if test -d Doc ; then \
( cd Doc ; $(MAKE) clean ; fi ) ; fi
clean : examples_clean tests_clean
if test -d src ; then \
( cd src ; $(MAKE) clean ) ; fi ;\
examples_clean:
if test -d examples ; then \
( cd examples ; $(MAKE) -f Makefile.gfortran clean ) ; fi
tests_clean:
if test -d tests ; then \
( cd tests ; ./clean_all ) ; fi
distclean: clean doc_clean
espresso-5.1/install/ 0000755 0001750 0001750 00000000000 12341373043 012750 5 ustar mba mba espresso-5.1/install/make_lapack.inc.in 0000644 0001750 0001750 00000004655 12341373034 016312 0 ustar mba mba # @configure_input@
# -*- Makefile -*-
####################################################################
# LAPACK make include file. #
# LAPACK, Version 3.2 #
# November 2008 #
####################################################################
#
# See the INSTALL/ directory for more examples.
#
SHELL = /bin/sh
#
# The machine (platform) identifier to append to the library names
#
PLAT =
#
# Modify the FORTRAN and OPTS definitions to refer to the
# compiler and desired compiler options for your machine. NOOPT
# refers to the compiler options desired when NO OPTIMIZATION is
# selected. Define LOADER and LOADOPTS to refer to the loader
# and desired load options for your machine.
#
FORTRAN = @f77@
OPTS = @fflags@
DRVOPTS = @fflags@
NOOPT = @fflags_noopt@
LOADER = @ld@
LOADOPTS = @ldflags@
#
# Timer for the SECOND and DSECND routines
#
# Default : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME
# TIMER = EXT_ETIME
# For RS6K : SECOND and DSECND will use a call to the EXTERNAL FUNCTION ETIME_
# TIMER = EXT_ETIME_
# For gfortran compiler: SECOND and DSECND will use a call to the INTERNAL FUNCTION ETIME
# TIMER = INT_ETIME
# If your Fortran compiler does not provide etime (like Nag Fortran Compiler, etc...)
# SECOND and DSECND will use a call to the Fortran standard INTERNAL FUNCTION CPU_TIME
TIMER = INT_CPU_TIME
# If neither of this works...you can use the NONE value... In that case, SECOND and DSECND will always return 0
# TIMER = NONE
#
# The archiver and the flag(s) to use when building archive (library)
# If you system has no ranlib, set RANLIB = echo.
#
ARCH = @ar@
ARCHFLAGS= @arflags@
RANLIB = @ranlib@
#
# The location of BLAS library for linking the testing programs.
# The target's machine-specific, optimized BLAS library should be
# used whenever possible.
#
BLASLIB = @blas_libs@
#
# Location of the extended-precision BLAS (XBLAS) Fortran library
# used for building and testing extended-precision routines. The
# relevant routines will be compiled and XBLAS will be linked only if
# USEXBLAS is defined.
#
# USEXBLAS = Yes
XBLASLIB =
# XBLASLIB = -lxblas
#
# Names of generated libraries.
#
LAPACKLIB = lapack$(PLAT).a
TMGLIB = tmglib$(PLAT).a
EIGSRCLIB = eigsrc$(PLAT).a
LINSRCLIB = linsrc$(PLAT).a
espresso-5.1/install/Makefile_lapack 0000644 0001750 0001750 00000050127 12341373034 015730 0 ustar mba mba include ../make.inc
#######################################################################
# This is the makefile to create a library for LAPACK.
# The files are organized as follows:
# ALLAUX -- Auxiliary routines called from all precisions
# ALLXAUX -- Auxiliary routines called from all precisions but
# only from routines using extra precision.
# SCLAUX -- Auxiliary routines called from both REAL and COMPLEX
# DZLAUX -- Auxiliary routines called from both DOUBLE PRECISION
# and COMPLEX*16
# SLASRC -- Single precision real LAPACK routines
# SXLASRC -- Single precision real LAPACK routines using extra
# precision.
# CLASRC -- Single precision complex LAPACK routines
# CXLASRC -- Single precision complex LAPACK routines using extra
# precision.
# DLASRC -- Double precision real LAPACK routines
# DXLASRC -- Double precision real LAPACK routines using extra
# precision.
# ZLASRC -- Double precision complex LAPACK routines
# ZXLASRC -- Double precision complex LAPACK routines using extra
# precision.
#
# The library can be set up to include routines for any combination
# of the four precisions. To create or add to the library, enter make
# followed by one or more of the precisions desired. Some examples:
# make single
# make single complex
# make single double complex complex16
# Alternatively, the command
# make
# without any arguments creates a library of all four precisions.
# The library is called
# lapack.a
# and is created at the next higher directory level.
#
# To remove the object files after the library is created, enter
# make clean
# On some systems, you can force the source files to be recompiled by
# entering (for example)
# make single FRC=FRC
#
# ***Note***
# The functions lsame, second, dsecnd, slamch, and dlamch may have
# to be installed before compiling the library. Refer to the
# installation guide, LAPACK Working Note 41, for instructions.
#
#######################################################################
ALLAUX = ilaenv.o ieeeck.o lsamen.o xerbla.o xerbla_array.o iparmq.o \
ilaprec.o ilatrans.o ilauplo.o iladiag.o chla_transtype.o \
../INSTALL/ilaver.o ../INSTALL/lsame.o
ALLXAUX =
#SCLAUX = \
# sbdsdc.o \
# sbdsqr.o sdisna.o slabad.o slacpy.o sladiv.o slae2.o slaebz.o \
# slaed0.o slaed1.o slaed2.o slaed3.o slaed4.o slaed5.o slaed6.o \
# slaed7.o slaed8.o slaed9.o slaeda.o slaev2.o slagtf.o \
# slagts.o slamrg.o slanst.o \
# slapy2.o slapy3.o slarnv.o \
# slarra.o slarrb.o slarrc.o slarrd.o slarre.o slarrf.o slarrj.o \
# slarrk.o slarrr.o slaneg.o \
# slartg.o slaruv.o slas2.o slascl.o \
# slasd0.o slasd1.o slasd2.o slasd3.o slasd4.o slasd5.o slasd6.o \
# slasd7.o slasd8.o slasda.o slasdq.o slasdt.o \
# slaset.o slasq1.o slasq2.o slasq3.o slasq4.o slasq5.o slasq6.o \
# slasr.o slasrt.o slassq.o slasv2.o spttrf.o sstebz.o sstedc.o \
# ssteqr.o ssterf.o slaisnan.o sisnan.o \
# ../INSTALL/slamch.o ../INSTALL/second_$(TIMER).o
DZLAUX = \
dbdsdc.o \
dbdsqr.o ddisna.o dlabad.o dlacpy.o dladiv.o dlae2.o dlaebz.o \
dlaed0.o dlaed1.o dlaed2.o dlaed3.o dlaed4.o dlaed5.o dlaed6.o \
dlaed7.o dlaed8.o dlaed9.o dlaeda.o dlaev2.o dlagtf.o \
dlagts.o dlamrg.o dlanst.o \
dlapy2.o dlapy3.o dlarnv.o \
dlarra.o dlarrb.o dlarrc.o dlarrd.o dlarre.o dlarrf.o dlarrj.o \
dlarrk.o dlarrr.o dlaneg.o \
dlartg.o dlaruv.o dlas2.o dlascl.o \
dlasd0.o dlasd1.o dlasd2.o dlasd3.o dlasd4.o dlasd5.o dlasd6.o \
dlasd7.o dlasd8.o dlasda.o dlasdq.o dlasdt.o \
dlaset.o dlasq1.o dlasq2.o dlasq3.o dlasq4.o dlasq5.o dlasq6.o \
dlasr.o dlasrt.o dlassq.o dlasv2.o dpttrf.o dstebz.o dstedc.o \
dsteqr.o dsterf.o dlaisnan.o disnan.o \
../INSTALL/dlamch.o ../INSTALL/dsecnd_$(TIMER).o
#SLASRC = \
# sgbbrd.o sgbcon.o sgbequ.o sgbrfs.o sgbsv.o \
# sgbsvx.o sgbtf2.o sgbtrf.o sgbtrs.o sgebak.o sgebal.o sgebd2.o \
# sgebrd.o sgecon.o sgeequ.o sgees.o sgeesx.o sgeev.o sgeevx.o \
# sgegs.o sgegv.o sgehd2.o sgehrd.o sgelq2.o sgelqf.o \
# sgels.o sgelsd.o sgelss.o sgelsx.o sgelsy.o sgeql2.o sgeqlf.o \
# sgeqp3.o sgeqpf.o sgeqr2.o sgeqrf.o sgerfs.o sgerq2.o sgerqf.o \
# sgesc2.o sgesdd.o sgesv.o sgesvd.o sgesvx.o sgetc2.o sgetf2.o \
# sgetrf.o sgetri.o \
# sgetrs.o sggbak.o sggbal.o sgges.o sggesx.o sggev.o sggevx.o \
# sggglm.o sgghrd.o sgglse.o sggqrf.o \
# sggrqf.o sggsvd.o sggsvp.o sgtcon.o sgtrfs.o sgtsv.o \
# sgtsvx.o sgttrf.o sgttrs.o sgtts2.o shgeqz.o \
# shsein.o shseqr.o slabrd.o slacon.o slacn2.o \
# slaein.o slaexc.o slag2.o slags2.o slagtm.o slagv2.o slahqr.o \
# slahrd.o slahr2.o slaic1.o slaln2.o slals0.o slalsa.o slalsd.o \
# slangb.o slange.o slangt.o slanhs.o slansb.o slansp.o \
# slansy.o slantb.o slantp.o slantr.o slanv2.o \
# slapll.o slapmt.o \
# slaqgb.o slaqge.o slaqp2.o slaqps.o slaqsb.o slaqsp.o slaqsy.o \
# slaqr0.o slaqr1.o slaqr2.o slaqr3.o slaqr4.o slaqr5.o \
# slaqtr.o slar1v.o slar2v.o ilaslr.o ilaslc.o \
# slarf.o slarfb.o slarfg.o slarft.o slarfx.o slargv.o \
# slarrv.o slartv.o slarfp.o \
# slarz.o slarzb.o slarzt.o slaswp.o slasy2.o slasyf.o \
# slatbs.o slatdf.o slatps.o slatrd.o slatrs.o slatrz.o slatzm.o \
# slauu2.o slauum.o sopgtr.o sopmtr.o sorg2l.o sorg2r.o \
# sorgbr.o sorghr.o sorgl2.o sorglq.o sorgql.o sorgqr.o sorgr2.o \
# sorgrq.o sorgtr.o sorm2l.o sorm2r.o \
# sormbr.o sormhr.o sorml2.o sormlq.o sormql.o sormqr.o sormr2.o \
# sormr3.o sormrq.o sormrz.o sormtr.o spbcon.o spbequ.o spbrfs.o \
# spbstf.o spbsv.o spbsvx.o \
# spbtf2.o spbtrf.o spbtrs.o spocon.o spoequ.o sporfs.o sposv.o \
# sposvx.o spotf2.o spotrf.o spotri.o spotrs.o spstrf.o spstf2.o \
# sppcon.o sppequ.o \
# spprfs.o sppsv.o sppsvx.o spptrf.o spptri.o spptrs.o sptcon.o \
# spteqr.o sptrfs.o sptsv.o sptsvx.o spttrs.o sptts2.o srscl.o \
# ssbev.o ssbevd.o ssbevx.o ssbgst.o ssbgv.o ssbgvd.o ssbgvx.o \
# ssbtrd.o sspcon.o sspev.o sspevd.o sspevx.o sspgst.o \
# sspgv.o sspgvd.o sspgvx.o ssprfs.o sspsv.o sspsvx.o ssptrd.o \
# ssptrf.o ssptri.o ssptrs.o sstegr.o sstein.o sstev.o sstevd.o sstevr.o \
# sstevx.o ssycon.o ssyev.o ssyevd.o ssyevr.o ssyevx.o ssygs2.o \
# ssygst.o ssygv.o ssygvd.o ssygvx.o ssyrfs.o ssysv.o ssysvx.o \
# ssytd2.o ssytf2.o ssytrd.o ssytrf.o ssytri.o ssytrs.o stbcon.o \
# stbrfs.o stbtrs.o stgevc.o stgex2.o stgexc.o stgsen.o \
# stgsja.o stgsna.o stgsy2.o stgsyl.o stpcon.o stprfs.o stptri.o \
# stptrs.o \
# strcon.o strevc.o strexc.o strrfs.o strsen.o strsna.o strsyl.o \
# strti2.o strtri.o strtrs.o stzrqf.o stzrzf.o sstemr.o \
# slansf.o spftrf.o spftri.o spftrs.o ssfrk.o stfsm.o stftri.o stfttp.o \
# stfttr.o stpttf.o stpttr.o strttf.o strttp.o \
# sgejsv.o sgesvj.o sgsvj0.o sgsvj1.o \
# sgeequb.o ssyequb.o spoequb.o sgbequb.o
#
#SXLASRC = sgesvxx.o sgerfsx.o sla_gerfsx_extended.o sla_geamv.o \
# sla_gercond.o sla_rpvgrw.o ssysvxx.o ssyrfsx.o \
# sla_syrfsx_extended.o sla_syamv.o sla_syrcond.o sla_syrpvgrw.o \
# sposvxx.o sporfsx.o sla_porfsx_extended.o sla_porcond.o \
# sla_porpvgrw.o sgbsvxx.o sgbrfsx.o sla_gbrfsx_extended.o \
# sla_gbamv.o sla_gbrcond.o sla_gbrpvgrw.o sla_lin_berr.o slarscl2.o \
# slascl2.o sla_wwaddw.o
#CLASRC = \
# cbdsqr.o cgbbrd.o cgbcon.o cgbequ.o cgbrfs.o cgbsv.o cgbsvx.o \
# cgbtf2.o cgbtrf.o cgbtrs.o cgebak.o cgebal.o cgebd2.o cgebrd.o \
# cgecon.o cgeequ.o cgees.o cgeesx.o cgeev.o cgeevx.o \
# cgegs.o cgegv.o cgehd2.o cgehrd.o cgelq2.o cgelqf.o \
# cgels.o cgelsd.o cgelss.o cgelsx.o cgelsy.o cgeql2.o cgeqlf.o cgeqp3.o \
# cgeqpf.o cgeqr2.o cgeqrf.o cgerfs.o cgerq2.o cgerqf.o \
# cgesc2.o cgesdd.o cgesv.o cgesvd.o cgesvx.o cgetc2.o cgetf2.o cgetrf.o \
# cgetri.o cgetrs.o \
# cggbak.o cggbal.o cgges.o cggesx.o cggev.o cggevx.o cggglm.o \
# cgghrd.o cgglse.o cggqrf.o cggrqf.o \
# cggsvd.o cggsvp.o \
# cgtcon.o cgtrfs.o cgtsv.o cgtsvx.o cgttrf.o cgttrs.o cgtts2.o chbev.o \
# chbevd.o chbevx.o chbgst.o chbgv.o chbgvd.o chbgvx.o chbtrd.o \
# checon.o cheev.o cheevd.o cheevr.o cheevx.o chegs2.o chegst.o \
# chegv.o chegvd.o chegvx.o cherfs.o chesv.o chesvx.o chetd2.o \
# chetf2.o chetrd.o \
# chetrf.o chetri.o chetrs.o chgeqz.o chpcon.o chpev.o chpevd.o \
# chpevx.o chpgst.o chpgv.o chpgvd.o chpgvx.o chprfs.o chpsv.o \
# chpsvx.o \
# chptrd.o chptrf.o chptri.o chptrs.o chsein.o chseqr.o clabrd.o \
# clacgv.o clacon.o clacn2.o clacp2.o clacpy.o clacrm.o clacrt.o cladiv.o \
# claed0.o claed7.o claed8.o \
# claein.o claesy.o claev2.o clags2.o clagtm.o \
# clahef.o clahqr.o \
# clahrd.o clahr2.o claic1.o clals0.o clalsa.o clalsd.o clangb.o clange.o clangt.o \
# clanhb.o clanhe.o \
# clanhp.o clanhs.o clanht.o clansb.o clansp.o clansy.o clantb.o \
# clantp.o clantr.o clapll.o clapmt.o clarcm.o claqgb.o claqge.o \
# claqhb.o claqhe.o claqhp.o claqp2.o claqps.o claqsb.o \
# claqr0.o claqr1.o claqr2.o claqr3.o claqr4.o claqr5.o \
# claqsp.o claqsy.o clar1v.o clar2v.o ilaclr.o ilaclc.o \
# clarf.o clarfb.o clarfg.o clarft.o clarfp.o \
# clarfx.o clargv.o clarnv.o clarrv.o clartg.o clartv.o \
# clarz.o clarzb.o clarzt.o clascl.o claset.o clasr.o classq.o \
# claswp.o clasyf.o clatbs.o clatdf.o clatps.o clatrd.o clatrs.o clatrz.o \
# clatzm.o clauu2.o clauum.o cpbcon.o cpbequ.o cpbrfs.o cpbstf.o cpbsv.o \
# cpbsvx.o cpbtf2.o cpbtrf.o cpbtrs.o cpocon.o cpoequ.o cporfs.o \
# cposv.o cposvx.o cpotf2.o cpotrf.o cpotri.o cpotrs.o cpstrf.o cpstf2.o \
# cppcon.o cppequ.o cpprfs.o cppsv.o cppsvx.o cpptrf.o cpptri.o cpptrs.o \
# cptcon.o cpteqr.o cptrfs.o cptsv.o cptsvx.o cpttrf.o cpttrs.o cptts2.o \
# crot.o cspcon.o cspmv.o cspr.o csprfs.o cspsv.o \
# cspsvx.o csptrf.o csptri.o csptrs.o csrscl.o cstedc.o \
# cstegr.o cstein.o csteqr.o csycon.o csymv.o \
# csyr.o csyrfs.o csysv.o csysvx.o csytf2.o csytrf.o csytri.o \
# csytrs.o ctbcon.o ctbrfs.o ctbtrs.o ctgevc.o ctgex2.o \
# ctgexc.o ctgsen.o ctgsja.o ctgsna.o ctgsy2.o ctgsyl.o ctpcon.o \
# ctprfs.o ctptri.o \
# ctptrs.o ctrcon.o ctrevc.o ctrexc.o ctrrfs.o ctrsen.o ctrsna.o \
# ctrsyl.o ctrti2.o ctrtri.o ctrtrs.o ctzrqf.o ctzrzf.o cung2l.o cung2r.o \
# cungbr.o cunghr.o cungl2.o cunglq.o cungql.o cungqr.o cungr2.o \
# cungrq.o cungtr.o cunm2l.o cunm2r.o cunmbr.o cunmhr.o cunml2.o \
# cunmlq.o cunmql.o cunmqr.o cunmr2.o cunmr3.o cunmrq.o cunmrz.o \
# cunmtr.o cupgtr.o cupmtr.o icmax1.o scsum1.o cstemr.o \
# chfrk.o ctfttp.o clanhf.o cpftrf.o cpftri.o cpftrs.o ctfsm.o ctftri.o \
# ctfttr.o ctpttf.o ctpttr.o ctrttf.o ctrttp.o \
# cgeequb.o cgbequb.o csyequb.o cpoequb.o cheequb.o
#
#CXLASRC = cgesvxx.o cgerfsx.o cla_gerfsx_extended.o cla_geamv.o \
# cla_gercond_c.o cla_gercond_x.o cla_rpvgrw.o \
# csysvxx.o csyrfsx.o cla_syrfsx_extended.o cla_syamv.o \
# cla_syrcond_c.o cla_syrcond_x.o cla_syrpvgrw.o \
# cposvxx.o cporfsx.o cla_porfsx_extended.o \
# cla_porcond_c.o cla_porcond_x.o cla_porpvgrw.o \
# cgbsvxx.o cgbrfsx.o cla_gbrfsx_extended.o cla_gbamv.o \
# cla_gbrcond_c.o cla_gbrcond_x.o cla_gbrpvgrw.o \
# chesvxx.o cherfsx.o cla_herfsx_extended.o cla_heamv.o \
# cla_hercond_c.o cla_hercond_x.o cla_herpvgrw.o \
# cla_lin_berr.o clarscl2.o clascl2.o cla_wwaddw.o
DLASRC = \
dgbbrd.o dgbcon.o dgbequ.o dgbrfs.o dgbsv.o \
dgbsvx.o dgbtf2.o dgbtrf.o dgbtrs.o dgebak.o dgebal.o dgebd2.o \
dgebrd.o dgecon.o dgeequ.o dgees.o dgeesx.o dgeev.o dgeevx.o \
dgegs.o dgegv.o dgehd2.o dgehrd.o dgelq2.o dgelqf.o \
dgels.o dgelsd.o dgelss.o dgelsx.o dgelsy.o dgeql2.o dgeqlf.o \
dgeqp3.o dgeqpf.o dgeqr2.o dgeqrf.o dgerfs.o dgerq2.o dgerqf.o \
dgesc2.o dgesdd.o dgesv.o dgesvd.o dgesvx.o dgetc2.o dgetf2.o \
dgetrf.o dgetri.o \
dgetrs.o dggbak.o dggbal.o dgges.o dggesx.o dggev.o dggevx.o \
dggglm.o dgghrd.o dgglse.o dggqrf.o \
dggrqf.o dggsvd.o dggsvp.o dgtcon.o dgtrfs.o dgtsv.o \
dgtsvx.o dgttrf.o dgttrs.o dgtts2.o dhgeqz.o \
dhsein.o dhseqr.o dlabrd.o dlacon.o dlacn2.o \
dlaein.o dlaexc.o dlag2.o dlags2.o dlagtm.o dlagv2.o dlahqr.o \
dlahrd.o dlahr2.o dlaic1.o dlaln2.o dlals0.o dlalsa.o dlalsd.o \
dlangb.o dlange.o dlangt.o dlanhs.o dlansb.o dlansp.o \
dlansy.o dlantb.o dlantp.o dlantr.o dlanv2.o \
dlapll.o dlapmt.o \
dlaqgb.o dlaqge.o dlaqp2.o dlaqps.o dlaqsb.o dlaqsp.o dlaqsy.o \
dlaqr0.o dlaqr1.o dlaqr2.o dlaqr3.o dlaqr4.o dlaqr5.o \
dlaqtr.o dlar1v.o dlar2v.o iladlr.o iladlc.o \
dlarf.o dlarfb.o dlarfg.o dlarft.o dlarfx.o dlargv.o \
dlarrv.o dlartv.o dlarfp.o \
dlarz.o dlarzb.o dlarzt.o dlaswp.o dlasy2.o dlasyf.o \
dlatbs.o dlatdf.o dlatps.o dlatrd.o dlatrs.o dlatrz.o dlatzm.o dlauu2.o \
dlauum.o dopgtr.o dopmtr.o dorg2l.o dorg2r.o \
dorgbr.o dorghr.o dorgl2.o dorglq.o dorgql.o dorgqr.o dorgr2.o \
dorgrq.o dorgtr.o dorm2l.o dorm2r.o \
dormbr.o dormhr.o dorml2.o dormlq.o dormql.o dormqr.o dormr2.o \
dormr3.o dormrq.o dormrz.o dormtr.o dpbcon.o dpbequ.o dpbrfs.o \
dpbstf.o dpbsv.o dpbsvx.o \
dpbtf2.o dpbtrf.o dpbtrs.o dpocon.o dpoequ.o dporfs.o dposv.o \
dposvx.o dpotf2.o dpotrf.o dpotri.o dpotrs.o dpstrf.o dpstf2.o \
dppcon.o dppequ.o \
dpprfs.o dppsv.o dppsvx.o dpptrf.o dpptri.o dpptrs.o dptcon.o \
dpteqr.o dptrfs.o dptsv.o dptsvx.o dpttrs.o dptts2.o drscl.o \
dsbev.o dsbevd.o dsbevx.o dsbgst.o dsbgv.o dsbgvd.o dsbgvx.o \
dsbtrd.o dspcon.o dspev.o dspevd.o dspevx.o dspgst.o \
dspgv.o dspgvd.o dspgvx.o dsprfs.o dspsv.o dspsvx.o dsptrd.o \
dsptrf.o dsptri.o dsptrs.o dstegr.o dstein.o dstev.o dstevd.o dstevr.o \
dstevx.o dsycon.o dsyev.o dsyevd.o dsyevr.o \
dsyevx.o dsygs2.o dsygst.o dsygv.o dsygvd.o dsygvx.o dsyrfs.o \
dsysv.o dsysvx.o \
dsytd2.o dsytf2.o dsytrd.o dsytrf.o dsytri.o dsytrs.o dtbcon.o \
dtbrfs.o dtbtrs.o dtgevc.o dtgex2.o dtgexc.o dtgsen.o \
dtgsja.o dtgsna.o dtgsy2.o dtgsyl.o dtpcon.o dtprfs.o dtptri.o \
dtptrs.o \
dtrcon.o dtrevc.o dtrexc.o dtrrfs.o dtrsen.o dtrsna.o dtrsyl.o \
dtrti2.o dtrtri.o dtrtrs.o dtzrqf.o dtzrzf.o dstemr.o \
dsgesv.o dsposv.o dlag2s.o slag2d.o dlat2s.o \
dlansf.o dpftrf.o dpftri.o dpftrs.o dsfrk.o dtfsm.o dtftri.o dtfttp.o \
dtfttr.o dtpttf.o dtpttr.o dtrttf.o dtrttp.o \
dgejsv.o dgesvj.o dgsvj0.o dgsvj1.o \
dgeequb.o dsyequb.o dpoequb.o dgbequb.o
#DXLASRC = dgesvxx.o dgerfsx.o dla_gerfsx_extended.o dla_geamv.o \
# dla_gercond.o dla_rpvgrw.o dsysvxx.o dsyrfsx.o \
# dla_syrfsx_extended.o dla_syamv.o dla_syrcond.o dla_syrpvgrw.o \
# dposvxx.o dporfsx.o dla_porfsx_extended.o dla_porcond.o \
# dla_porpvgrw.o dgbsvxx.o dgbrfsx.o dla_gbrfsx_extended.o \
# dla_gbamv.o dla_gbrcond.o dla_gbrpvgrw.o dla_lin_berr.o dlarscl2.o \
# dlascl2.o dla_wwaddw.o
ZLASRC = \
zbdsqr.o zgbbrd.o zgbcon.o zgbequ.o zgbrfs.o zgbsv.o zgbsvx.o \
zgbtf2.o zgbtrf.o zgbtrs.o zgebak.o zgebal.o zgebd2.o zgebrd.o \
zgecon.o zgeequ.o zgees.o zgeesx.o zgeev.o zgeevx.o \
zgegs.o zgegv.o zgehd2.o zgehrd.o zgelq2.o zgelqf.o \
zgels.o zgelsd.o zgelss.o zgelsx.o zgelsy.o zgeql2.o zgeqlf.o zgeqp3.o \
zgeqpf.o zgeqr2.o zgeqrf.o zgerfs.o zgerq2.o zgerqf.o \
zgesc2.o zgesdd.o zgesv.o zgesvd.o zgesvx.o zgetc2.o zgetf2.o zgetrf.o \
zgetri.o zgetrs.o \
zggbak.o zggbal.o zgges.o zggesx.o zggev.o zggevx.o zggglm.o \
zgghrd.o zgglse.o zggqrf.o zggrqf.o \
zggsvd.o zggsvp.o \
zgtcon.o zgtrfs.o zgtsv.o zgtsvx.o zgttrf.o zgttrs.o zgtts2.o zhbev.o \
zhbevd.o zhbevx.o zhbgst.o zhbgv.o zhbgvd.o zhbgvx.o zhbtrd.o \
zhecon.o zheev.o zheevd.o zheevr.o zheevx.o zhegs2.o zhegst.o \
zhegv.o zhegvd.o zhegvx.o zherfs.o zhesv.o zhesvx.o zhetd2.o \
zhetf2.o zhetrd.o \
zhetrf.o zhetri.o zhetrs.o zhgeqz.o zhpcon.o zhpev.o zhpevd.o \
zhpevx.o zhpgst.o zhpgv.o zhpgvd.o zhpgvx.o zhprfs.o zhpsv.o \
zhpsvx.o \
zhptrd.o zhptrf.o zhptri.o zhptrs.o zhsein.o zhseqr.o zlabrd.o \
zlacgv.o zlacon.o zlacn2.o zlacp2.o zlacpy.o zlacrm.o zlacrt.o zladiv.o \
zlaed0.o zlaed7.o zlaed8.o \
zlaein.o zlaesy.o zlaev2.o zlags2.o zlagtm.o \
zlahef.o zlahqr.o \
zlahrd.o zlahr2.o zlaic1.o zlals0.o zlalsa.o zlalsd.o zlangb.o zlange.o \
zlangt.o zlanhb.o \
zlanhe.o \
zlanhp.o zlanhs.o zlanht.o zlansb.o zlansp.o zlansy.o zlantb.o \
zlantp.o zlantr.o zlapll.o zlapmt.o zlaqgb.o zlaqge.o \
zlaqhb.o zlaqhe.o zlaqhp.o zlaqp2.o zlaqps.o zlaqsb.o \
zlaqr0.o zlaqr1.o zlaqr2.o zlaqr3.o zlaqr4.o zlaqr5.o \
zlaqsp.o zlaqsy.o zlar1v.o zlar2v.o ilazlr.o ilazlc.o \
zlarcm.o zlarf.o zlarfb.o \
zlarfg.o zlarft.o zlarfp.o \
zlarfx.o zlargv.o zlarnv.o zlarrv.o zlartg.o zlartv.o \
zlarz.o zlarzb.o zlarzt.o zlascl.o zlaset.o zlasr.o \
zlassq.o zlaswp.o zlasyf.o \
zlatbs.o zlatdf.o zlatps.o zlatrd.o zlatrs.o zlatrz.o zlatzm.o zlauu2.o \
zlauum.o zpbcon.o zpbequ.o zpbrfs.o zpbstf.o zpbsv.o \
zpbsvx.o zpbtf2.o zpbtrf.o zpbtrs.o zpocon.o zpoequ.o zporfs.o \
zposv.o zposvx.o zpotf2.o zpotrf.o zpotri.o zpotrs.o zpstrf.o zpstf2.o \
zppcon.o zppequ.o zpprfs.o zppsv.o zppsvx.o zpptrf.o zpptri.o zpptrs.o \
zptcon.o zpteqr.o zptrfs.o zptsv.o zptsvx.o zpttrf.o zpttrs.o zptts2.o \
zrot.o zspcon.o zspmv.o zspr.o zsprfs.o zspsv.o \
zspsvx.o zsptrf.o zsptri.o zsptrs.o zdrscl.o zstedc.o \
zstegr.o zstein.o zsteqr.o zsycon.o zsymv.o \
zsyr.o zsyrfs.o zsysv.o zsysvx.o zsytf2.o zsytrf.o zsytri.o \
zsytrs.o ztbcon.o ztbrfs.o ztbtrs.o ztgevc.o ztgex2.o \
ztgexc.o ztgsen.o ztgsja.o ztgsna.o ztgsy2.o ztgsyl.o ztpcon.o \
ztprfs.o ztptri.o \
ztptrs.o ztrcon.o ztrevc.o ztrexc.o ztrrfs.o ztrsen.o ztrsna.o \
ztrsyl.o ztrti2.o ztrtri.o ztrtrs.o ztzrqf.o ztzrzf.o zung2l.o \
zung2r.o zungbr.o zunghr.o zungl2.o zunglq.o zungql.o zungqr.o zungr2.o \
zungrq.o zungtr.o zunm2l.o zunm2r.o zunmbr.o zunmhr.o zunml2.o \
zunmlq.o zunmql.o zunmqr.o zunmr2.o zunmr3.o zunmrq.o zunmrz.o \
zunmtr.o zupgtr.o \
zupmtr.o izmax1.o dzsum1.o zstemr.o \
zcgesv.o zcposv.o zlag2c.o clag2z.o zlat2c.o \
zhfrk.o ztfttp.o zlanhf.o zpftrf.o zpftri.o zpftrs.o ztfsm.o ztftri.o \
ztfttr.o ztpttf.o ztpttr.o ztrttf.o ztrttp.o \
zgeequb.o zgbequb.o zsyequb.o zpoequb.o zheequb.o
#ZXLASRC = zgesvxx.o zgerfsx.o zla_gerfsx_extended.o zla_geamv.o \
# zla_gercond_c.o zla_gercond_x.o zla_rpvgrw.o zsysvxx.o zsyrfsx.o \
# zla_syrfsx_extended.o zla_syamv.o zla_syrcond_c.o zla_syrcond_x.o \
# zla_syrpvgrw.o zposvxx.o zporfsx.o zla_porfsx_extended.o \
# zla_porcond_c.o zla_porcond_x.o zla_porpvgrw.o zgbsvxx.o zgbrfsx.o \
# zla_gbrfsx_extended.o zla_gbamv.o zla_gbrcond_c.o zla_gbrcond_x.o \
# zla_gbrpvgrw.o zhesvxx.o zherfsx.o zla_herfsx_extended.o \
# zla_heamv.o zla_hercond_c.o zla_hercond_x.o zla_herpvgrw.o \
# zla_lin_berr.o zlarscl2.o zlascl2.o zla_wwaddw.o
all: ../$(LAPACKLIB)
#ifdef USEXBLAS
#ALLXOBJ=$(SXLASRC) $(DXLASRC) $(CXLASRC) $(ZXLASRC) $(ALLXAUX)
#endif
#ALLOBJ=$(SLASRC) $(DLASRC) $(CLASRC) $(ZLASRC) $(SCLAUX) $(DZLAUX) \
# $(ALLAUX)
ALLOBJ=$(DLASRC) $(ZLASRC) $(DZLAUX) \
$(ALLAUX)
../$(LAPACKLIB): $(ALLOBJ) $(ALLXOBJ)
$(ARCH) $(ARCHFLAGS) $@ $(ALLOBJ) $(ALLXOBJ)
$(RANLIB) $@
#single: $(SLASRC) $(ALLAUX) $(SCLAUX)
# $(ARCH) $(ARCHFLAGS) ../$(LAPACKLIB) $(SLASRC) $(ALLAUX) \
# $(SCLAUX)
# $(RANLIB) ../$(LAPACKLIB)
#complex: $(CLASRC) $(ALLAUX) $(SCLAUX)
# $(ARCH) $(ARCHFLAGS) ../$(LAPACKLIB) $(CLASRC) $(ALLAUX) \
# $(SCLAUX)
# $(RANLIB) ../$(LAPACKLIB)
double: $(DLASRC) $(ALLAUX) $(DZLAUX)
$(ARCH) $(ARCHFLAGS) ../$(LAPACKLIB) $(DLASRC) $(ALLAUX) \
$(DZLAUX)
$(RANLIB) ../$(LAPACKLIB)
complex16: $(ZLASRC) $(ALLAUX) $(DZLAUX)
$(ARCH) $(ARCHFLAGS) ../$(LAPACKLIB) $(ZLASRC) $(ALLAUX) \
$(DZLAUX)
$(RANLIB) ../$(LAPACKLIB)
$(ALLAUX): $(FRC)
#$(SCLAUX): $(FRC)
$(DZLAUX): $(FRC)
#$(SLASRC): $(FRC)
#$(CLASRC): $(FRC)
$(DLASRC): $(FRC)
$(ZLASRC): $(FRC)
#ifdef USEXBLAS
#$(ALLXAUX): $(FRC)
#$(SXLASRC): $(FRC)
#$(CXLASRC): $(FRC)
#$(DXLASRC): $(FRC)
#$(ZXLASRC): $(FRC)
#endif
FRC:
@FRC=$(FRC)
clean:
rm -f *.o
.f.o:
$(FORTRAN) $(OPTS) -c $< -o $@
slaruv.o: slaruv.f ; $(FORTRAN) $(NOOPT) -c $< -o $@
dlaruv.o: dlaruv.f ; $(FORTRAN) $(NOOPT) -c $< -o $@
sla_wwaddw.o: sla_wwaddw.f ; $(FORTRAN) $(NOOPT) -c $< -o $@
dla_wwaddw.o: dla_wwaddw.f ; $(FORTRAN) $(NOOPT) -c $< -o $@
cla_wwaddw.o: cla_wwaddw.f ; $(FORTRAN) $(NOOPT) -c $< -o $@
zla_wwaddw.o: zla_wwaddw.f ; $(FORTRAN) $(NOOPT) -c $< -o $@
espresso-5.1/install/config.guess 0000755 0001750 0001750 00000127534 12341373034 015304 0 ustar mba mba #! /bin/sh
# Attempt to guess a canonical system name.
# Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999,
# 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008
# Free Software Foundation, Inc.
timestamp='2008-01-23'
# This file 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 2 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, write to the Free Software
# Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA
# 02110-1301, USA.
#
# As a special exception to the GNU General Public License, if you
# distribute this file as part of a program that contains a
# configuration script generated by Autoconf, you may include it under
# the same distribution terms that you use for the rest of that program.
# Originally written by Per Bothner .
# Please send patches to . Submit a context
# diff and a properly formatted ChangeLog entry.
#
# This script attempts to guess a canonical system name similar to
# config.sub. If it succeeds, it prints the system name on stdout, and
# exits with 0. Otherwise, it exits with 1.
#
# The plan is that this can be called by configure scripts if you
# don't specify an explicit build system type.
me=`echo "$0" | sed -e 's,.*/,,'`
usage="\
Usage: $0 [OPTION]
Output the configuration name of the system \`$me' is run on.
Operation modes:
-h, --help print this help, then exit
-t, --time-stamp print date of last modification, then exit
-v, --version print version number, then exit
Report bugs and patches to ."
version="\
GNU config.guess ($timestamp)
Originally written by Per Bothner.
Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001,
2002, 2003, 2004, 2005, 2006, 2007, 2008 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE."
help="
Try \`$me --help' for more information."
# Parse command line
while test $# -gt 0 ; do
case $1 in
--time-stamp | --time* | -t )
echo "$timestamp" ; exit ;;
--version | -v )
echo "$version" ; exit ;;
--help | --h* | -h )
echo "$usage"; exit ;;
-- ) # Stop option processing
shift; break ;;
- ) # Use stdin as input.
break ;;
-* )
echo "$me: invalid option $1$help" >&2
exit 1 ;;
* )
break ;;
esac
done
if test $# != 0; then
echo "$me: too many arguments$help" >&2
exit 1
fi
trap 'exit 1' 1 2 15
# CC_FOR_BUILD -- compiler used by this script. Note that the use of a
# compiler to aid in system detection is discouraged as it requires
# temporary files to be created and, as you can see below, it is a
# headache to deal with in a portable fashion.
# Historically, `CC_FOR_BUILD' used to be named `HOST_CC'. We still
# use `HOST_CC' if defined, but it is deprecated.
# Portable tmp directory creation inspired by the Autoconf team.
set_cc_for_build='
trap "exitcode=\$?; (rm -f \$tmpfiles 2>/dev/null; rmdir \$tmp 2>/dev/null) && exit \$exitcode" 0 ;
trap "rm -f \$tmpfiles 2>/dev/null; rmdir \$tmp 2>/dev/null; exit 1" 1 2 13 15 ;
: ${TMPDIR=/tmp} ;
{ tmp=`(umask 077 && mktemp -d "$TMPDIR/cgXXXXXX") 2>/dev/null` && test -n "$tmp" && test -d "$tmp" ; } ||
{ test -n "$RANDOM" && tmp=$TMPDIR/cg$$-$RANDOM && (umask 077 && mkdir $tmp) ; } ||
{ tmp=$TMPDIR/cg-$$ && (umask 077 && mkdir $tmp) && echo "Warning: creating insecure temp directory" >&2 ; } ||
{ echo "$me: cannot create a temporary directory in $TMPDIR" >&2 ; exit 1 ; } ;
dummy=$tmp/dummy ;
tmpfiles="$dummy.c $dummy.o $dummy.rel $dummy" ;
case $CC_FOR_BUILD,$HOST_CC,$CC in
,,) echo "int x;" > $dummy.c ;
for c in cc gcc c89 c99 ; do
if ($c -c -o $dummy.o $dummy.c) >/dev/null 2>&1 ; then
CC_FOR_BUILD="$c"; break ;
fi ;
done ;
if test x"$CC_FOR_BUILD" = x ; then
CC_FOR_BUILD=no_compiler_found ;
fi
;;
,,*) CC_FOR_BUILD=$CC ;;
,*,*) CC_FOR_BUILD=$HOST_CC ;;
esac ; set_cc_for_build= ;'
# This is needed to find uname on a Pyramid OSx when run in the BSD universe.
# (ghazi@noc.rutgers.edu 1994-08-24)
if (test -f /.attbin/uname) >/dev/null 2>&1 ; then
PATH=$PATH:/.attbin ; export PATH
fi
UNAME_MACHINE=`(uname -m) 2>/dev/null` || UNAME_MACHINE=unknown
UNAME_RELEASE=`(uname -r) 2>/dev/null` || UNAME_RELEASE=unknown
UNAME_SYSTEM=`(uname -s) 2>/dev/null` || UNAME_SYSTEM=unknown
UNAME_VERSION=`(uname -v) 2>/dev/null` || UNAME_VERSION=unknown
# Note: order is significant - the case branches are not exclusive.
case "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" in
*:NetBSD:*:*)
# NetBSD (nbsd) targets should (where applicable) match one or
# more of the tupples: *-*-netbsdelf*, *-*-netbsdaout*,
# *-*-netbsdecoff* and *-*-netbsd*. For targets that recently
# switched to ELF, *-*-netbsd* would select the old
# object file format. This provides both forward
# compatibility and a consistent mechanism for selecting the
# object file format.
#
# Note: NetBSD doesn't particularly care about the vendor
# portion of the name. We always set it to "unknown".
sysctl="sysctl -n hw.machine_arch"
UNAME_MACHINE_ARCH=`(/sbin/$sysctl 2>/dev/null || \
/usr/sbin/$sysctl 2>/dev/null || echo unknown)`
case "${UNAME_MACHINE_ARCH}" in
armeb) machine=armeb-unknown ;;
arm*) machine=arm-unknown ;;
sh3el) machine=shl-unknown ;;
sh3eb) machine=sh-unknown ;;
sh5el) machine=sh5le-unknown ;;
*) machine=${UNAME_MACHINE_ARCH}-unknown ;;
esac
# The Operating System including object format, if it has switched
# to ELF recently, or will in the future.
case "${UNAME_MACHINE_ARCH}" in
arm*|i386|m68k|ns32k|sh3*|sparc|vax)
eval $set_cc_for_build
if echo __ELF__ | $CC_FOR_BUILD -E - 2>/dev/null \
| grep __ELF__ >/dev/null
then
# Once all utilities can be ECOFF (netbsdecoff) or a.out (netbsdaout).
# Return netbsd for either. FIX?
os=netbsd
else
os=netbsdelf
fi
;;
*)
os=netbsd
;;
esac
# The OS release
# Debian GNU/NetBSD machines have a different userland, and
# thus, need a distinct triplet. However, they do not need
# kernel version information, so it can be replaced with a
# suitable tag, in the style of linux-gnu.
case "${UNAME_VERSION}" in
Debian*)
release='-gnu'
;;
*)
release=`echo ${UNAME_RELEASE}|sed -e 's/[-_].*/\./'`
;;
esac
# Since CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM:
# contains redundant information, the shorter form:
# CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM is used.
echo "${machine}-${os}${release}"
exit ;;
*:OpenBSD:*:*)
UNAME_MACHINE_ARCH=`arch | sed 's/OpenBSD.//'`
echo ${UNAME_MACHINE_ARCH}-unknown-openbsd${UNAME_RELEASE}
exit ;;
*:ekkoBSD:*:*)
echo ${UNAME_MACHINE}-unknown-ekkobsd${UNAME_RELEASE}
exit ;;
*:SolidBSD:*:*)
echo ${UNAME_MACHINE}-unknown-solidbsd${UNAME_RELEASE}
exit ;;
macppc:MirBSD:*:*)
echo powerpc-unknown-mirbsd${UNAME_RELEASE}
exit ;;
*:MirBSD:*:*)
echo ${UNAME_MACHINE}-unknown-mirbsd${UNAME_RELEASE}
exit ;;
alpha:OSF1:*:*)
case $UNAME_RELEASE in
*4.0)
UNAME_RELEASE=`/usr/sbin/sizer -v | awk '{print $3}'`
;;
*5.*)
UNAME_RELEASE=`/usr/sbin/sizer -v | awk '{print $4}'`
;;
esac
# According to Compaq, /usr/sbin/psrinfo has been available on
# OSF/1 and Tru64 systems produced since 1995. I hope that
# covers most systems running today. This code pipes the CPU
# types through head -n 1, so we only detect the type of CPU 0.
ALPHA_CPU_TYPE=`/usr/sbin/psrinfo -v | sed -n -e 's/^ The alpha \(.*\) processor.*$/\1/p' | head -n 1`
case "$ALPHA_CPU_TYPE" in
"EV4 (21064)")
UNAME_MACHINE="alpha" ;;
"EV4.5 (21064)")
UNAME_MACHINE="alpha" ;;
"LCA4 (21066/21068)")
UNAME_MACHINE="alpha" ;;
"EV5 (21164)")
UNAME_MACHINE="alphaev5" ;;
"EV5.6 (21164A)")
UNAME_MACHINE="alphaev56" ;;
"EV5.6 (21164PC)")
UNAME_MACHINE="alphapca56" ;;
"EV5.7 (21164PC)")
UNAME_MACHINE="alphapca57" ;;
"EV6 (21264)")
UNAME_MACHINE="alphaev6" ;;
"EV6.7 (21264A)")
UNAME_MACHINE="alphaev67" ;;
"EV6.8CB (21264C)")
UNAME_MACHINE="alphaev68" ;;
"EV6.8AL (21264B)")
UNAME_MACHINE="alphaev68" ;;
"EV6.8CX (21264D)")
UNAME_MACHINE="alphaev68" ;;
"EV6.9A (21264/EV69A)")
UNAME_MACHINE="alphaev69" ;;
"EV7 (21364)")
UNAME_MACHINE="alphaev7" ;;
"EV7.9 (21364A)")
UNAME_MACHINE="alphaev79" ;;
esac
# A Pn.n version is a patched version.
# A Vn.n version is a released version.
# A Tn.n version is a released field test version.
# A Xn.n version is an unreleased experimental baselevel.
# 1.2 uses "1.2" for uname -r.
echo ${UNAME_MACHINE}-dec-osf`echo ${UNAME_RELEASE} | sed -e 's/^[PVTX]//' | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'`
exit ;;
Alpha\ *:Windows_NT*:*)
# How do we know it's Interix rather than the generic POSIX subsystem?
# Should we change UNAME_MACHINE based on the output of uname instead
# of the specific Alpha model?
echo alpha-pc-interix
exit ;;
21064:Windows_NT:50:3)
echo alpha-dec-winnt3.5
exit ;;
Amiga*:UNIX_System_V:4.0:*)
echo m68k-unknown-sysv4
exit ;;
*:[Aa]miga[Oo][Ss]:*:*)
echo ${UNAME_MACHINE}-unknown-amigaos
exit ;;
*:[Mm]orph[Oo][Ss]:*:*)
echo ${UNAME_MACHINE}-unknown-morphos
exit ;;
*:OS/390:*:*)
echo i370-ibm-openedition
exit ;;
*:z/VM:*:*)
echo s390-ibm-zvmoe
exit ;;
*:OS400:*:*)
echo powerpc-ibm-os400
exit ;;
arm:RISC*:1.[012]*:*|arm:riscix:1.[012]*:*)
echo arm-acorn-riscix${UNAME_RELEASE}
exit ;;
arm:riscos:*:*|arm:RISCOS:*:*)
echo arm-unknown-riscos
exit ;;
SR2?01:HI-UX/MPP:*:* | SR8000:HI-UX/MPP:*:*)
echo hppa1.1-hitachi-hiuxmpp
exit ;;
Pyramid*:OSx*:*:* | MIS*:OSx*:*:* | MIS*:SMP_DC-OSx*:*:*)
# akee@wpdis03.wpafb.af.mil (Earle F. Ake) contributed MIS and NILE.
if test "`(/bin/universe) 2>/dev/null`" = att ; then
echo pyramid-pyramid-sysv3
else
echo pyramid-pyramid-bsd
fi
exit ;;
NILE*:*:*:dcosx)
echo pyramid-pyramid-svr4
exit ;;
DRS?6000:unix:4.0:6*)
echo sparc-icl-nx6
exit ;;
DRS?6000:UNIX_SV:4.2*:7* | DRS?6000:isis:4.2*:7*)
case `/usr/bin/uname -p` in
sparc) echo sparc-icl-nx7; exit ;;
esac ;;
sun4H:SunOS:5.*:*)
echo sparc-hal-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'`
exit ;;
sun4*:SunOS:5.*:* | tadpole*:SunOS:5.*:*)
echo sparc-sun-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'`
exit ;;
i86pc:SunOS:5.*:* | i86xen:SunOS:5.*:*)
echo i386-pc-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'`
exit ;;
sun4*:SunOS:6*:*)
# According to config.sub, this is the proper way to canonicalize
# SunOS6. Hard to guess exactly what SunOS6 will be like, but
# it's likely to be more like Solaris than SunOS4.
echo sparc-sun-solaris3`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'`
exit ;;
sun4*:SunOS:*:*)
case "`/usr/bin/arch -k`" in
Series*|S4*)
UNAME_RELEASE=`uname -v`
;;
esac
# Japanese Language versions have a version number like `4.1.3-JL'.
echo sparc-sun-sunos`echo ${UNAME_RELEASE}|sed -e 's/-/_/'`
exit ;;
sun3*:SunOS:*:*)
echo m68k-sun-sunos${UNAME_RELEASE}
exit ;;
sun*:*:4.2BSD:*)
UNAME_RELEASE=`(sed 1q /etc/motd | awk '{print substr($5,1,3)}') 2>/dev/null`
test "x${UNAME_RELEASE}" = "x" && UNAME_RELEASE=3
case "`/bin/arch`" in
sun3)
echo m68k-sun-sunos${UNAME_RELEASE}
;;
sun4)
echo sparc-sun-sunos${UNAME_RELEASE}
;;
esac
exit ;;
aushp:SunOS:*:*)
echo sparc-auspex-sunos${UNAME_RELEASE}
exit ;;
# The situation for MiNT is a little confusing. The machine name
# can be virtually everything (everything which is not
# "atarist" or "atariste" at least should have a processor
# > m68000). The system name ranges from "MiNT" over "FreeMiNT"
# to the lowercase version "mint" (or "freemint"). Finally
# the system name "TOS" denotes a system which is actually not
# MiNT. But MiNT is downward compatible to TOS, so this should
# be no problem.
atarist[e]:*MiNT:*:* | atarist[e]:*mint:*:* | atarist[e]:*TOS:*:*)
echo m68k-atari-mint${UNAME_RELEASE}
exit ;;
atari*:*MiNT:*:* | atari*:*mint:*:* | atarist[e]:*TOS:*:*)
echo m68k-atari-mint${UNAME_RELEASE}
exit ;;
*falcon*:*MiNT:*:* | *falcon*:*mint:*:* | *falcon*:*TOS:*:*)
echo m68k-atari-mint${UNAME_RELEASE}
exit ;;
milan*:*MiNT:*:* | milan*:*mint:*:* | *milan*:*TOS:*:*)
echo m68k-milan-mint${UNAME_RELEASE}
exit ;;
hades*:*MiNT:*:* | hades*:*mint:*:* | *hades*:*TOS:*:*)
echo m68k-hades-mint${UNAME_RELEASE}
exit ;;
*:*MiNT:*:* | *:*mint:*:* | *:*TOS:*:*)
echo m68k-unknown-mint${UNAME_RELEASE}
exit ;;
m68k:machten:*:*)
echo m68k-apple-machten${UNAME_RELEASE}
exit ;;
powerpc:machten:*:*)
echo powerpc-apple-machten${UNAME_RELEASE}
exit ;;
RISC*:Mach:*:*)
echo mips-dec-mach_bsd4.3
exit ;;
RISC*:ULTRIX:*:*)
echo mips-dec-ultrix${UNAME_RELEASE}
exit ;;
VAX*:ULTRIX*:*:*)
echo vax-dec-ultrix${UNAME_RELEASE}
exit ;;
2020:CLIX:*:* | 2430:CLIX:*:*)
echo clipper-intergraph-clix${UNAME_RELEASE}
exit ;;
mips:*:*:UMIPS | mips:*:*:RISCos)
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#ifdef __cplusplus
#include /* for printf() prototype */
int main (int argc, char *argv[]) {
#else
int main (argc, argv) int argc; char *argv[]; {
#endif
#if defined (host_mips) && defined (MIPSEB)
#if defined (SYSTYPE_SYSV)
printf ("mips-mips-riscos%ssysv\n", argv[1]); exit (0);
#endif
#if defined (SYSTYPE_SVR4)
printf ("mips-mips-riscos%ssvr4\n", argv[1]); exit (0);
#endif
#if defined (SYSTYPE_BSD43) || defined(SYSTYPE_BSD)
printf ("mips-mips-riscos%sbsd\n", argv[1]); exit (0);
#endif
#endif
exit (-1);
}
EOF
$CC_FOR_BUILD -o $dummy $dummy.c &&
dummyarg=`echo "${UNAME_RELEASE}" | sed -n 's/\([0-9]*\).*/\1/p'` &&
SYSTEM_NAME=`$dummy $dummyarg` &&
{ echo "$SYSTEM_NAME"; exit; }
echo mips-mips-riscos${UNAME_RELEASE}
exit ;;
Motorola:PowerMAX_OS:*:*)
echo powerpc-motorola-powermax
exit ;;
Motorola:*:4.3:PL8-*)
echo powerpc-harris-powermax
exit ;;
Night_Hawk:*:*:PowerMAX_OS | Synergy:PowerMAX_OS:*:*)
echo powerpc-harris-powermax
exit ;;
Night_Hawk:Power_UNIX:*:*)
echo powerpc-harris-powerunix
exit ;;
m88k:CX/UX:7*:*)
echo m88k-harris-cxux7
exit ;;
m88k:*:4*:R4*)
echo m88k-motorola-sysv4
exit ;;
m88k:*:3*:R3*)
echo m88k-motorola-sysv3
exit ;;
AViiON:dgux:*:*)
# DG/UX returns AViiON for all architectures
UNAME_PROCESSOR=`/usr/bin/uname -p`
if [ $UNAME_PROCESSOR = mc88100 ] || [ $UNAME_PROCESSOR = mc88110 ]
then
if [ ${TARGET_BINARY_INTERFACE}x = m88kdguxelfx ] || \
[ ${TARGET_BINARY_INTERFACE}x = x ]
then
echo m88k-dg-dgux${UNAME_RELEASE}
else
echo m88k-dg-dguxbcs${UNAME_RELEASE}
fi
else
echo i586-dg-dgux${UNAME_RELEASE}
fi
exit ;;
M88*:DolphinOS:*:*) # DolphinOS (SVR3)
echo m88k-dolphin-sysv3
exit ;;
M88*:*:R3*:*)
# Delta 88k system running SVR3
echo m88k-motorola-sysv3
exit ;;
XD88*:*:*:*) # Tektronix XD88 system running UTekV (SVR3)
echo m88k-tektronix-sysv3
exit ;;
Tek43[0-9][0-9]:UTek:*:*) # Tektronix 4300 system running UTek (BSD)
echo m68k-tektronix-bsd
exit ;;
*:IRIX*:*:*)
echo mips-sgi-irix`echo ${UNAME_RELEASE}|sed -e 's/-/_/g'`
exit ;;
????????:AIX?:[12].1:2) # AIX 2.2.1 or AIX 2.1.1 is RT/PC AIX.
echo romp-ibm-aix # uname -m gives an 8 hex-code CPU id
exit ;; # Note that: echo "'`uname -s`'" gives 'AIX '
i*86:AIX:*:*)
echo i386-ibm-aix
exit ;;
ia64:AIX:*:*)
if [ -x /usr/bin/oslevel ] ; then
IBM_REV=`/usr/bin/oslevel`
else
IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE}
fi
echo ${UNAME_MACHINE}-ibm-aix${IBM_REV}
exit ;;
*:AIX:2:3)
if grep bos325 /usr/include/stdio.h >/dev/null 2>&1; then
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#include
main()
{
if (!__power_pc())
exit(1);
puts("powerpc-ibm-aix3.2.5");
exit(0);
}
EOF
if $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy`
then
echo "$SYSTEM_NAME"
else
echo rs6000-ibm-aix3.2.5
fi
elif grep bos324 /usr/include/stdio.h >/dev/null 2>&1; then
echo rs6000-ibm-aix3.2.4
else
echo rs6000-ibm-aix3.2
fi
exit ;;
*:AIX:*:[456])
IBM_CPU_ID=`/usr/sbin/lsdev -C -c processor -S available | sed 1q | awk '{ print $1 }'`
if /usr/sbin/lsattr -El ${IBM_CPU_ID} | grep ' POWER' >/dev/null 2>&1; then
IBM_ARCH=rs6000
else
IBM_ARCH=powerpc
fi
if [ -x /usr/bin/oslevel ] ; then
IBM_REV=`/usr/bin/oslevel`
else
IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE}
fi
echo ${IBM_ARCH}-ibm-aix${IBM_REV}
exit ;;
*:AIX:*:*)
echo rs6000-ibm-aix
exit ;;
ibmrt:4.4BSD:*|romp-ibm:BSD:*)
echo romp-ibm-bsd4.4
exit ;;
ibmrt:*BSD:*|romp-ibm:BSD:*) # covers RT/PC BSD and
echo romp-ibm-bsd${UNAME_RELEASE} # 4.3 with uname added to
exit ;; # report: romp-ibm BSD 4.3
*:BOSX:*:*)
echo rs6000-bull-bosx
exit ;;
DPX/2?00:B.O.S.:*:*)
echo m68k-bull-sysv3
exit ;;
9000/[34]??:4.3bsd:1.*:*)
echo m68k-hp-bsd
exit ;;
hp300:4.4BSD:*:* | 9000/[34]??:4.3bsd:2.*:*)
echo m68k-hp-bsd4.4
exit ;;
9000/[34678]??:HP-UX:*:*)
HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'`
case "${UNAME_MACHINE}" in
9000/31? ) HP_ARCH=m68000 ;;
9000/[34]?? ) HP_ARCH=m68k ;;
9000/[678][0-9][0-9])
if [ -x /usr/bin/getconf ]; then
sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null`
sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null`
case "${sc_cpu_version}" in
523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0
528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1
532) # CPU_PA_RISC2_0
case "${sc_kernel_bits}" in
32) HP_ARCH="hppa2.0n" ;;
64) HP_ARCH="hppa2.0w" ;;
'') HP_ARCH="hppa2.0" ;; # HP-UX 10.20
esac ;;
esac
fi
if [ "${HP_ARCH}" = "" ]; then
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#define _HPUX_SOURCE
#include
#include
int main ()
{
#if defined(_SC_KERNEL_BITS)
long bits = sysconf(_SC_KERNEL_BITS);
#endif
long cpu = sysconf (_SC_CPU_VERSION);
switch (cpu)
{
case CPU_PA_RISC1_0: puts ("hppa1.0"); break;
case CPU_PA_RISC1_1: puts ("hppa1.1"); break;
case CPU_PA_RISC2_0:
#if defined(_SC_KERNEL_BITS)
switch (bits)
{
case 64: puts ("hppa2.0w"); break;
case 32: puts ("hppa2.0n"); break;
default: puts ("hppa2.0"); break;
} break;
#else /* !defined(_SC_KERNEL_BITS) */
puts ("hppa2.0"); break;
#endif
default: puts ("hppa1.0"); break;
}
exit (0);
}
EOF
(CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy`
test -z "$HP_ARCH" && HP_ARCH=hppa
fi ;;
esac
if [ ${HP_ARCH} = "hppa2.0w" ]
then
eval $set_cc_for_build
# hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating
# 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler
# generating 64-bit code. GNU and HP use different nomenclature:
#
# $ CC_FOR_BUILD=cc ./config.guess
# => hppa2.0w-hp-hpux11.23
# $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess
# => hppa64-hp-hpux11.23
if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) |
grep __LP64__ >/dev/null
then
HP_ARCH="hppa2.0w"
else
HP_ARCH="hppa64"
fi
fi
echo ${HP_ARCH}-hp-hpux${HPUX_REV}
exit ;;
ia64:HP-UX:*:*)
HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'`
echo ia64-hp-hpux${HPUX_REV}
exit ;;
3050*:HI-UX:*:*)
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#include
int
main ()
{
long cpu = sysconf (_SC_CPU_VERSION);
/* The order matters, because CPU_IS_HP_MC68K erroneously returns
true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct
results, however. */
if (CPU_IS_PA_RISC (cpu))
{
switch (cpu)
{
case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break;
case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break;
case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break;
default: puts ("hppa-hitachi-hiuxwe2"); break;
}
}
else if (CPU_IS_HP_MC68K (cpu))
puts ("m68k-hitachi-hiuxwe2");
else puts ("unknown-hitachi-hiuxwe2");
exit (0);
}
EOF
$CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` &&
{ echo "$SYSTEM_NAME"; exit; }
echo unknown-hitachi-hiuxwe2
exit ;;
9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* )
echo hppa1.1-hp-bsd
exit ;;
9000/8??:4.3bsd:*:*)
echo hppa1.0-hp-bsd
exit ;;
*9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*)
echo hppa1.0-hp-mpeix
exit ;;
hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* )
echo hppa1.1-hp-osf
exit ;;
hp8??:OSF1:*:*)
echo hppa1.0-hp-osf
exit ;;
i*86:OSF1:*:*)
if [ -x /usr/sbin/sysversion ] ; then
echo ${UNAME_MACHINE}-unknown-osf1mk
else
echo ${UNAME_MACHINE}-unknown-osf1
fi
exit ;;
parisc*:Lites*:*:*)
echo hppa1.1-hp-lites
exit ;;
C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*)
echo c1-convex-bsd
exit ;;
C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*)
if getsysinfo -f scalar_acc
then echo c32-convex-bsd
else echo c2-convex-bsd
fi
exit ;;
C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*)
echo c34-convex-bsd
exit ;;
C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*)
echo c38-convex-bsd
exit ;;
C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*)
echo c4-convex-bsd
exit ;;
CRAY*Y-MP:*:*:*)
echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/'
exit ;;
CRAY*[A-Z]90:*:*:*)
echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \
| sed -e 's/CRAY.*\([A-Z]90\)/\1/' \
-e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \
-e 's/\.[^.]*$/.X/'
exit ;;
CRAY*TS:*:*:*)
echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/'
exit ;;
CRAY*T3E:*:*:*)
echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/'
exit ;;
CRAY*SV1:*:*:*)
echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/'
exit ;;
*:UNICOS/mp:*:*)
echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/'
exit ;;
F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*)
FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'`
FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'`
FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'`
echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}"
exit ;;
5000:UNIX_System_V:4.*:*)
FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'`
FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'`
echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}"
exit ;;
i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*)
echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE}
exit ;;
sparc*:BSD/OS:*:*)
echo sparc-unknown-bsdi${UNAME_RELEASE}
exit ;;
*:BSD/OS:*:*)
echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE}
exit ;;
*:FreeBSD:*:*)
case ${UNAME_MACHINE} in
pc98)
echo i386-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;;
amd64)
echo x86_64-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;;
*)
echo ${UNAME_MACHINE}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;;
esac
exit ;;
i*:CYGWIN*:*)
echo ${UNAME_MACHINE}-pc-cygwin
exit ;;
*:MINGW*:*)
echo ${UNAME_MACHINE}-pc-mingw32
exit ;;
i*:windows32*:*)
# uname -m includes "-pc" on this system.
echo ${UNAME_MACHINE}-mingw32
exit ;;
i*:PW*:*)
echo ${UNAME_MACHINE}-pc-pw32
exit ;;
*:Interix*:[3456]*)
case ${UNAME_MACHINE} in
x86)
echo i586-pc-interix${UNAME_RELEASE}
exit ;;
EM64T | authenticamd)
echo x86_64-unknown-interix${UNAME_RELEASE}
exit ;;
IA64)
echo ia64-unknown-interix${UNAME_RELEASE}
exit ;;
esac ;;
[345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*)
echo i${UNAME_MACHINE}-pc-mks
exit ;;
i*:Windows_NT*:* | Pentium*:Windows_NT*:*)
# How do we know it's Interix rather than the generic POSIX subsystem?
# It also conflicts with pre-2.0 versions of AT&T UWIN. Should we
# UNAME_MACHINE based on the output of uname instead of i386?
echo i586-pc-interix
exit ;;
i*:UWIN*:*)
echo ${UNAME_MACHINE}-pc-uwin
exit ;;
amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*)
echo x86_64-unknown-cygwin
exit ;;
p*:CYGWIN*:*)
echo powerpcle-unknown-cygwin
exit ;;
prep*:SunOS:5.*:*)
echo powerpcle-unknown-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'`
exit ;;
*:GNU:*:*)
# the GNU system
echo `echo ${UNAME_MACHINE}|sed -e 's,[-/].*$,,'`-unknown-gnu`echo ${UNAME_RELEASE}|sed -e 's,/.*$,,'`
exit ;;
*:GNU/*:*:*)
# other systems with GNU libc and userland
echo ${UNAME_MACHINE}-unknown-`echo ${UNAME_SYSTEM} | sed 's,^[^/]*/,,' | tr '[A-Z]' '[a-z]'``echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`-gnu
exit ;;
i*86:Minix:*:*)
echo ${UNAME_MACHINE}-pc-minix
exit ;;
arm*:Linux:*:*)
eval $set_cc_for_build
if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \
| grep -q __ARM_EABI__
then
echo ${UNAME_MACHINE}-unknown-linux-gnu
else
echo ${UNAME_MACHINE}-unknown-linux-gnueabi
fi
exit ;;
avr32*:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
cris:Linux:*:*)
echo cris-axis-linux-gnu
exit ;;
crisv32:Linux:*:*)
echo crisv32-axis-linux-gnu
exit ;;
frv:Linux:*:*)
echo frv-unknown-linux-gnu
exit ;;
ia64:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
m32r*:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
m68*:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
mips:Linux:*:*)
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#undef CPU
#undef mips
#undef mipsel
#if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL)
CPU=mipsel
#else
#if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB)
CPU=mips
#else
CPU=
#endif
#endif
EOF
eval "`$CC_FOR_BUILD -E $dummy.c 2>/dev/null | sed -n '
/^CPU/{
s: ::g
p
}'`"
test x"${CPU}" != x && { echo "${CPU}-unknown-linux-gnu"; exit; }
;;
mips64:Linux:*:*)
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#undef CPU
#undef mips64
#undef mips64el
#if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL)
CPU=mips64el
#else
#if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB)
CPU=mips64
#else
CPU=
#endif
#endif
EOF
eval "`$CC_FOR_BUILD -E $dummy.c 2>/dev/null | sed -n '
/^CPU/{
s: ::g
p
}'`"
test x"${CPU}" != x && { echo "${CPU}-unknown-linux-gnu"; exit; }
;;
or32:Linux:*:*)
echo or32-unknown-linux-gnu
exit ;;
ppc:Linux:*:*)
echo powerpc-unknown-linux-gnu
exit ;;
ppc64:Linux:*:*)
echo powerpc64-unknown-linux-gnu
exit ;;
alpha:Linux:*:*)
case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in
EV5) UNAME_MACHINE=alphaev5 ;;
EV56) UNAME_MACHINE=alphaev56 ;;
PCA56) UNAME_MACHINE=alphapca56 ;;
PCA57) UNAME_MACHINE=alphapca56 ;;
EV6) UNAME_MACHINE=alphaev6 ;;
EV67) UNAME_MACHINE=alphaev67 ;;
EV68*) UNAME_MACHINE=alphaev68 ;;
esac
objdump --private-headers /bin/sh | grep ld.so.1 >/dev/null
if test "$?" = 0 ; then LIBC="libc1" ; else LIBC="" ; fi
echo ${UNAME_MACHINE}-unknown-linux-gnu${LIBC}
exit ;;
parisc:Linux:*:* | hppa:Linux:*:*)
# Look for CPU level
case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in
PA7*) echo hppa1.1-unknown-linux-gnu ;;
PA8*) echo hppa2.0-unknown-linux-gnu ;;
*) echo hppa-unknown-linux-gnu ;;
esac
exit ;;
parisc64:Linux:*:* | hppa64:Linux:*:*)
echo hppa64-unknown-linux-gnu
exit ;;
s390:Linux:*:* | s390x:Linux:*:*)
echo ${UNAME_MACHINE}-ibm-linux
exit ;;
sh64*:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
sh*:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
sparc:Linux:*:* | sparc64:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
vax:Linux:*:*)
echo ${UNAME_MACHINE}-dec-linux-gnu
exit ;;
x86_64:Linux:*:*)
echo x86_64-unknown-linux-gnu
exit ;;
xtensa*:Linux:*:*)
echo ${UNAME_MACHINE}-unknown-linux-gnu
exit ;;
i*86:Linux:*:*)
# The BFD linker knows what the default object file format is, so
# first see if it will tell us. cd to the root directory to prevent
# problems with other programs or directories called `ld' in the path.
# Set LC_ALL=C to ensure ld outputs messages in English.
ld_supported_targets=`cd /; LC_ALL=C ld --help 2>&1 \
| sed -ne '/supported targets:/!d
s/[ ][ ]*/ /g
s/.*supported targets: *//
s/ .*//
p'`
case "$ld_supported_targets" in
elf32-i386)
TENTATIVE="${UNAME_MACHINE}-pc-linux-gnu"
;;
a.out-i386-linux)
echo "${UNAME_MACHINE}-pc-linux-gnuaout"
exit ;;
coff-i386)
echo "${UNAME_MACHINE}-pc-linux-gnucoff"
exit ;;
"")
# Either a pre-BFD a.out linker (linux-gnuoldld) or
# one that does not give us useful --help.
echo "${UNAME_MACHINE}-pc-linux-gnuoldld"
exit ;;
esac
# Determine whether the default compiler is a.out or elf
eval $set_cc_for_build
sed 's/^ //' << EOF >$dummy.c
#include
#ifdef __ELF__
# ifdef __GLIBC__
# if __GLIBC__ >= 2
LIBC=gnu
# else
LIBC=gnulibc1
# endif
# else
LIBC=gnulibc1
# endif
#else
#if defined(__INTEL_COMPILER) || defined(__PGI) || defined(__SUNPRO_C) || defined(__SUNPRO_CC)
LIBC=gnu
#else
LIBC=gnuaout
#endif
#endif
#ifdef __dietlibc__
LIBC=dietlibc
#endif
EOF
eval "`$CC_FOR_BUILD -E $dummy.c 2>/dev/null | sed -n '
/^LIBC/{
s: ::g
p
}'`"
test x"${LIBC}" != x && {
echo "${UNAME_MACHINE}-pc-linux-${LIBC}"
exit
}
test x"${TENTATIVE}" != x && { echo "${TENTATIVE}"; exit; }
;;
i*86:DYNIX/ptx:4*:*)
# ptx 4.0 does uname -s correctly, with DYNIX/ptx in there.
# earlier versions are messed up and put the nodename in both
# sysname and nodename.
echo i386-sequent-sysv4
exit ;;
i*86:UNIX_SV:4.2MP:2.*)
# Unixware is an offshoot of SVR4, but it has its own version
# number series starting with 2...
# I am not positive that other SVR4 systems won't match this,
# I just have to hope. -- rms.
# Use sysv4.2uw... so that sysv4* matches it.
echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION}
exit ;;
i*86:OS/2:*:*)
# If we were able to find `uname', then EMX Unix compatibility
# is probably installed.
echo ${UNAME_MACHINE}-pc-os2-emx
exit ;;
i*86:XTS-300:*:STOP)
echo ${UNAME_MACHINE}-unknown-stop
exit ;;
i*86:atheos:*:*)
echo ${UNAME_MACHINE}-unknown-atheos
exit ;;
i*86:syllable:*:*)
echo ${UNAME_MACHINE}-pc-syllable
exit ;;
i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.0*:*)
echo i386-unknown-lynxos${UNAME_RELEASE}
exit ;;
i*86:*DOS:*:*)
echo ${UNAME_MACHINE}-pc-msdosdjgpp
exit ;;
i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*)
UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'`
if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then
echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL}
else
echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL}
fi
exit ;;
i*86:*:5:[678]*)
# UnixWare 7.x, OpenUNIX and OpenServer 6.
case `/bin/uname -X | grep "^Machine"` in
*486*) UNAME_MACHINE=i486 ;;
*Pentium) UNAME_MACHINE=i586 ;;
*Pent*|*Celeron) UNAME_MACHINE=i686 ;;
esac
echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION}
exit ;;
i*86:*:3.2:*)
if test -f /usr/options/cb.name; then
UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then
UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')`
(/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486
(/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \
&& UNAME_MACHINE=i586
(/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \
&& UNAME_MACHINE=i686
(/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \
&& UNAME_MACHINE=i686
echo ${UNAME_MACHINE}-pc-sco$UNAME_REL
else
echo ${UNAME_MACHINE}-pc-sysv32
fi
exit ;;
pc:*:*:*)
# Left here for compatibility:
# uname -m prints for DJGPP always 'pc', but it prints nothing about
# the processor, so we play safe by assuming i386.
echo i386-pc-msdosdjgpp
exit ;;
Intel:Mach:3*:*)
echo i386-pc-mach3
exit ;;
paragon:*:*:*)
echo i860-intel-osf1
exit ;;
i860:*:4.*:*) # i860-SVR4
if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then
echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4
else # Add other i860-SVR4 vendors below as they are discovered.
echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4
fi
exit ;;
mini*:CTIX:SYS*5:*)
# "miniframe"
echo m68010-convergent-sysv
exit ;;
mc68k:UNIX:SYSTEM5:3.51m)
echo m68k-convergent-sysv
exit ;;
M680?0:D-NIX:5.3:*)
echo m68k-diab-dnix
exit ;;
M68*:*:R3V[5678]*:*)
test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;;
3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0)
OS_REL=''
test -r /etc/.relid \
&& OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid`
/bin/uname -p 2>/dev/null | grep 86 >/dev/null \
&& { echo i486-ncr-sysv4.3${OS_REL}; exit; }
/bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \
&& { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;;
3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*)
/bin/uname -p 2>/dev/null | grep 86 >/dev/null \
&& { echo i486-ncr-sysv4; exit; } ;;
m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*)
echo m68k-unknown-lynxos${UNAME_RELEASE}
exit ;;
mc68030:UNIX_System_V:4.*:*)
echo m68k-atari-sysv4
exit ;;
TSUNAMI:LynxOS:2.*:*)
echo sparc-unknown-lynxos${UNAME_RELEASE}
exit ;;
rs6000:LynxOS:2.*:*)
echo rs6000-unknown-lynxos${UNAME_RELEASE}
exit ;;
PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.0*:*)
echo powerpc-unknown-lynxos${UNAME_RELEASE}
exit ;;
SM[BE]S:UNIX_SV:*:*)
echo mips-dde-sysv${UNAME_RELEASE}
exit ;;
RM*:ReliantUNIX-*:*:*)
echo mips-sni-sysv4
exit ;;
RM*:SINIX-*:*:*)
echo mips-sni-sysv4
exit ;;
*:SINIX-*:*:*)
if uname -p 2>/dev/null >/dev/null ; then
UNAME_MACHINE=`(uname -p) 2>/dev/null`
echo ${UNAME_MACHINE}-sni-sysv4
else
echo ns32k-sni-sysv
fi
exit ;;
PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort
# says
echo i586-unisys-sysv4
exit ;;
*:UNIX_System_V:4*:FTX*)
# From Gerald Hewes .
# How about differentiating between stratus architectures? -djm
echo hppa1.1-stratus-sysv4
exit ;;
*:*:*:FTX*)
# From seanf@swdc.stratus.com.
echo i860-stratus-sysv4
exit ;;
i*86:VOS:*:*)
# From Paul.Green@stratus.com.
echo ${UNAME_MACHINE}-stratus-vos
exit ;;
*:VOS:*:*)
# From Paul.Green@stratus.com.
echo hppa1.1-stratus-vos
exit ;;
mc68*:A/UX:*:*)
echo m68k-apple-aux${UNAME_RELEASE}
exit ;;
news*:NEWS-OS:6*:*)
echo mips-sony-newsos6
exit ;;
R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*)
if [ -d /usr/nec ]; then
echo mips-nec-sysv${UNAME_RELEASE}
else
echo mips-unknown-sysv${UNAME_RELEASE}
fi
exit ;;
BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only.
echo powerpc-be-beos
exit ;;
BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only.
echo powerpc-apple-beos
exit ;;
BePC:BeOS:*:*) # BeOS running on Intel PC compatible.
echo i586-pc-beos
exit ;;
SX-4:SUPER-UX:*:*)
echo sx4-nec-superux${UNAME_RELEASE}
exit ;;
SX-5:SUPER-UX:*:*)
echo sx5-nec-superux${UNAME_RELEASE}
exit ;;
SX-6:SUPER-UX:*:*)
echo sx6-nec-superux${UNAME_RELEASE}
exit ;;
SX-7:SUPER-UX:*:*)
echo sx7-nec-superux${UNAME_RELEASE}
exit ;;
SX-8:SUPER-UX:*:*)
echo sx8-nec-superux${UNAME_RELEASE}
exit ;;
SX-8R:SUPER-UX:*:*)
echo sx8r-nec-superux${UNAME_RELEASE}
exit ;;
Power*:Rhapsody:*:*)
echo powerpc-apple-rhapsody${UNAME_RELEASE}
exit ;;
*:Rhapsody:*:*)
echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE}
exit ;;
*:Darwin:*:*)
UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown
case $UNAME_PROCESSOR in
unknown) UNAME_PROCESSOR=powerpc ;;
esac
echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE}
exit ;;
*:procnto*:*:* | *:QNX:[0123456789]*:*)
UNAME_PROCESSOR=`uname -p`
if test "$UNAME_PROCESSOR" = "x86"; then
UNAME_PROCESSOR=i386
UNAME_MACHINE=pc
fi
echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE}
exit ;;
*:QNX:*:4*)
echo i386-pc-qnx
exit ;;
NSE-?:NONSTOP_KERNEL:*:*)
echo nse-tandem-nsk${UNAME_RELEASE}
exit ;;
NSR-?:NONSTOP_KERNEL:*:*)
echo nsr-tandem-nsk${UNAME_RELEASE}
exit ;;
*:NonStop-UX:*:*)
echo mips-compaq-nonstopux
exit ;;
BS2000:POSIX*:*:*)
echo bs2000-siemens-sysv
exit ;;
DS/*:UNIX_System_V:*:*)
echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE}
exit ;;
*:Plan9:*:*)
# "uname -m" is not consistent, so use $cputype instead. 386
# is converted to i386 for consistency with other x86
# operating systems.
if test "$cputype" = "386"; then
UNAME_MACHINE=i386
else
UNAME_MACHINE="$cputype"
fi
echo ${UNAME_MACHINE}-unknown-plan9
exit ;;
*:TOPS-10:*:*)
echo pdp10-unknown-tops10
exit ;;
*:TENEX:*:*)
echo pdp10-unknown-tenex
exit ;;
KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*)
echo pdp10-dec-tops20
exit ;;
XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*)
echo pdp10-xkl-tops20
exit ;;
*:TOPS-20:*:*)
echo pdp10-unknown-tops20
exit ;;
*:ITS:*:*)
echo pdp10-unknown-its
exit ;;
SEI:*:*:SEIUX)
echo mips-sei-seiux${UNAME_RELEASE}
exit ;;
*:DragonFly:*:*)
echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`
exit ;;
*:*VMS:*:*)
UNAME_MACHINE=`(uname -p) 2>/dev/null`
case "${UNAME_MACHINE}" in
A*) echo alpha-dec-vms ; exit ;;
I*) echo ia64-dec-vms ; exit ;;
V*) echo vax-dec-vms ; exit ;;
esac ;;
*:XENIX:*:SysV)
echo i386-pc-xenix
exit ;;
i*86:skyos:*:*)
echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//'
exit ;;
i*86:rdos:*:*)
echo ${UNAME_MACHINE}-pc-rdos
exit ;;
esac
#echo '(No uname command or uname output not recognized.)' 1>&2
#echo "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" 1>&2
eval $set_cc_for_build
cat >$dummy.c <
# include
#endif
main ()
{
#if defined (sony)
#if defined (MIPSEB)
/* BFD wants "bsd" instead of "newsos". Perhaps BFD should be changed,
I don't know.... */
printf ("mips-sony-bsd\n"); exit (0);
#else
#include
printf ("m68k-sony-newsos%s\n",
#ifdef NEWSOS4
"4"
#else
""
#endif
); exit (0);
#endif
#endif
#if defined (__arm) && defined (__acorn) && defined (__unix)
printf ("arm-acorn-riscix\n"); exit (0);
#endif
#if defined (hp300) && !defined (hpux)
printf ("m68k-hp-bsd\n"); exit (0);
#endif
#if defined (NeXT)
#if !defined (__ARCHITECTURE__)
#define __ARCHITECTURE__ "m68k"
#endif
int version;
version=`(hostinfo | sed -n 's/.*NeXT Mach \([0-9]*\).*/\1/p') 2>/dev/null`;
if (version < 4)
printf ("%s-next-nextstep%d\n", __ARCHITECTURE__, version);
else
printf ("%s-next-openstep%d\n", __ARCHITECTURE__, version);
exit (0);
#endif
#if defined (MULTIMAX) || defined (n16)
#if defined (UMAXV)
printf ("ns32k-encore-sysv\n"); exit (0);
#else
#if defined (CMU)
printf ("ns32k-encore-mach\n"); exit (0);
#else
printf ("ns32k-encore-bsd\n"); exit (0);
#endif
#endif
#endif
#if defined (__386BSD__)
printf ("i386-pc-bsd\n"); exit (0);
#endif
#if defined (sequent)
#if defined (i386)
printf ("i386-sequent-dynix\n"); exit (0);
#endif
#if defined (ns32000)
printf ("ns32k-sequent-dynix\n"); exit (0);
#endif
#endif
#if defined (_SEQUENT_)
struct utsname un;
uname(&un);
if (strncmp(un.version, "V2", 2) == 0) {
printf ("i386-sequent-ptx2\n"); exit (0);
}
if (strncmp(un.version, "V1", 2) == 0) { /* XXX is V1 correct? */
printf ("i386-sequent-ptx1\n"); exit (0);
}
printf ("i386-sequent-ptx\n"); exit (0);
#endif
#if defined (vax)
# if !defined (ultrix)
# include
# if defined (BSD)
# if BSD == 43
printf ("vax-dec-bsd4.3\n"); exit (0);
# else
# if BSD == 199006
printf ("vax-dec-bsd4.3reno\n"); exit (0);
# else
printf ("vax-dec-bsd\n"); exit (0);
# endif
# endif
# else
printf ("vax-dec-bsd\n"); exit (0);
# endif
# else
printf ("vax-dec-ultrix\n"); exit (0);
# endif
#endif
#if defined (alliant) && defined (i860)
printf ("i860-alliant-bsd\n"); exit (0);
#endif
exit (1);
}
EOF
$CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null && SYSTEM_NAME=`$dummy` &&
{ echo "$SYSTEM_NAME"; exit; }
# Apollos put the system type in the environment.
test -d /usr/apollo && { echo ${ISP}-apollo-${SYSTYPE}; exit; }
# Convex versions that predate uname can use getsysinfo(1)
if [ -x /usr/convex/getsysinfo ]
then
case `getsysinfo -f cpu_type` in
c1*)
echo c1-convex-bsd
exit ;;
c2*)
if getsysinfo -f scalar_acc
then echo c32-convex-bsd
else echo c2-convex-bsd
fi
exit ;;
c34*)
echo c34-convex-bsd
exit ;;
c38*)
echo c38-convex-bsd
exit ;;
c4*)
echo c4-convex-bsd
exit ;;
esac
fi
cat >&2 < in order to provide the needed
information to handle your system.
config.guess timestamp = $timestamp
uname -m = `(uname -m) 2>/dev/null || echo unknown`
uname -r = `(uname -r) 2>/dev/null || echo unknown`
uname -s = `(uname -s) 2>/dev/null || echo unknown`
uname -v = `(uname -v) 2>/dev/null || echo unknown`
/usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null`
/bin/uname -X = `(/bin/uname -X) 2>/dev/null`
hostinfo = `(hostinfo) 2>/dev/null`
/bin/universe = `(/bin/universe) 2>/dev/null`
/usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null`
/bin/arch = `(/bin/arch) 2>/dev/null`
/usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null`
/usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null`
UNAME_MACHINE = ${UNAME_MACHINE}
UNAME_RELEASE = ${UNAME_RELEASE}
UNAME_SYSTEM = ${UNAME_SYSTEM}
UNAME_VERSION = ${UNAME_VERSION}
EOF
exit 1
# Local variables:
# eval: (add-hook 'write-file-hooks 'time-stamp)
# time-stamp-start: "timestamp='"
# time-stamp-format: "%:y-%02m-%02d"
# time-stamp-end: "'"
# End:
espresso-5.1/install/Makefile_lapack_testing_lin 0000644 0001750 0001750 00000025740 12341373034 020332 0 ustar mba mba include ../../make.inc
#######################################################################
# This makefile creates the test programs for the linear equation
# routines in LAPACK. The test files are grouped as follows:
#
# ALINTST -- Auxiliary test routines
# SLINTST -- Single precision real test routines
# CLINTST -- Single precision complex test routines
# SCLNTST -- Single and Complex routines in common
# DLINTST -- Double precision real test routines
# ZLINTST -- Double precision complex test routines
# DZLNTST -- Double and Double Complex routines in common
#
# Test programs can be generated for all or some of the four different
# precisions. Enter make followed by one or more of the data types
# desired. Some examples:
# make single
# make single complex
# make single double complex complex16
# Alternatively, the command
# make
# without any arguments creates all four test programs.
# The executable files are called
# xlintims, xlintimd, xlintimc, and xlintimz
# and are created in the next higher directory level.
#
# To remove the object files after the executable files have been
# created, enter
# make clean
# On some systems, you can force the source files to be recompiled by
# entering (for example)
# make single FRC=FRC
#
#######################################################################
ALINTST = \
aladhd.o alaerh.o alaesm.o alahd.o alareq.o \
alasum.o alasvm.o chkxer.o icopy.o ilaenv.o xlaenv.o xerbla.o
SCLNTST= slaord.o
DZLNTST= dlaord.o
SLINTST = schkaa.o \
schkeq.o schkgb.o schkge.o schkgt.o \
schklq.o schkpb.o schkpo.o schkps.o schkpp.o \
schkpt.o schkq3.o schkql.o schkqp.o schkqr.o schkrq.o \
schksp.o schksy.o schktb.o schktp.o schktr.o \
schktz.o \
sdrvgt.o sdrvls.o sdrvpb.o \
sdrvpp.o sdrvpt.o sdrvsp.o sdrvsy.o \
serrgt.o serrlq.o serrls.o \
serrpo.o serrps.o serrql.o serrqp.o serrqr.o \
serrrq.o serrsy.o serrtr.o serrtz.o serrvx.o \
sgbt01.o sgbt02.o sgbt05.o sgelqs.o sgeqls.o sgeqrs.o \
sgerqs.o sget01.o sget02.o \
sget03.o sget04.o sget06.o sget07.o sgtt01.o sgtt02.o \
sgtt05.o slaptm.o slarhs.o slatb4.o slatb5.o slattb.o slattp.o \
slattr.o slavsp.o slavsy.o slqt01.o slqt02.o \
slqt03.o spbt01.o spbt02.o spbt05.o spot01.o \
spot02.o spot03.o spot05.o spst01.o sppt01.o \
sppt02.o sppt03.o sppt05.o sptt01.o sptt02.o \
sptt05.o sqlt01.o sqlt02.o sqlt03.o sqpt01.o \
sqrt01.o sqrt02.o sqrt03.o sqrt11.o sqrt12.o \
sqrt13.o sqrt14.o sqrt15.o sqrt16.o sqrt17.o \
srqt01.o srqt02.o srqt03.o srzt01.o srzt02.o \
sspt01.o ssyt01.o \
stbt02.o stbt03.o stbt05.o stbt06.o stpt01.o \
stpt02.o stpt03.o stpt05.o stpt06.o strt01.o \
strt02.o strt03.o strt05.o strt06.o \
stzt01.o stzt02.o sgennd.o
#ifdef USEXBLAS
#SLINTST += sdrvgex.o serrgex.o sdrvgbx.o sdrvpox.o sebchvxx.o
#else
#SLINTST += sdrvge.o serrge.o sdrvgb.o sdrvpo.o
#endif
CLINTST = cchkaa.o \
cchkeq.o cchkgb.o cchkge.o cchkgt.o \
cchkhe.o cchkhp.o cchklq.o cchkpb.o \
cchkpo.o cchkps.o cchkpp.o cchkpt.o cchkq3.o cchkql.o cchkqp.o \
cchkqr.o cchkrq.o cchksp.o cchksy.o cchktb.o \
cchktp.o cchktr.o cchktz.o \
cdrvgt.o cdrvhe.o cdrvhp.o \
cdrvls.o cdrvpb.o cdrvpp.o cdrvpt.o \
cdrvsp.o cdrvsy.o \
cerrgt.o cerrhe.o cerrlq.o \
cerrls.o cerrps.o cerrql.o cerrqp.o \
cerrqr.o cerrrq.o cerrsy.o cerrtr.o cerrtz.o \
cerrvx.o \
cgbt01.o cgbt02.o cgbt05.o cgelqs.o cgeqls.o cgeqrs.o \
cgerqs.o cget01.o cget02.o \
cget03.o cget04.o cget07.o cgtt01.o cgtt02.o \
cgtt05.o chet01.o chpt01.o claipd.o claptm.o clarhs.o clatb4.o clatb5.o \
clatsp.o clatsy.o clattb.o clattp.o clattr.o \
clavhe.o clavhp.o clavsp.o clavsy.o clqt01.o \
clqt02.o clqt03.o cpbt01.o cpbt02.o cpbt05.o \
cpot01.o cpot02.o cpot03.o cpot05.o cpst01.o \
cppt01.o cppt02.o cppt03.o cppt05.o cptt01.o \
cptt02.o cptt05.o cqlt01.o cqlt02.o cqlt03.o \
cqpt01.o cqrt01.o cqrt02.o cqrt03.o cqrt11.o \
cqrt12.o cqrt13.o cqrt14.o cqrt15.o cqrt16.o \
cqrt17.o crqt01.o crqt02.o crqt03.o crzt01.o crzt02.o \
csbmv.o cspt01.o \
cspt02.o cspt03.o csyt01.o csyt02.o csyt03.o \
ctbt02.o ctbt03.o ctbt05.o ctbt06.o ctpt01.o \
ctpt02.o ctpt03.o ctpt05.o ctpt06.o ctrt01.o \
ctrt02.o ctrt03.o ctrt05.o ctrt06.o \
ctzt01.o ctzt02.o sget06.o cgennd.o
#ifdef USEXBLAS
#CLINTST += cdrvgex.o cdrvgbx.o cerrgex.o cdrvpox.o cerrpox.o cebchvxx.o
#else
#CLINTST += cdrvge.o cdrvgb.o cerrge.o cdrvpo.o cerrpo.o
#endif
DLINTST = dchkaa.o \
dchkeq.o dchkgb.o dchkge.o dchkgt.o \
dchklq.o dchkpb.o dchkpo.o dchkps.o dchkpp.o \
dchkpt.o dchkq3.o dchkql.o dchkqp.o dchkqr.o dchkrq.o \
dchksp.o dchksy.o dchktb.o dchktp.o dchktr.o \
dchktz.o \
ddrvgt.o ddrvls.o ddrvpb.o \
ddrvpp.o ddrvpt.o ddrvsp.o ddrvsy.o \
derrgt.o derrlq.o derrls.o \
derrps.o derrql.o derrqp.o derrqr.o \
derrrq.o derrsy.o derrtr.o derrtz.o derrvx.o \
dgbt01.o dgbt02.o dgbt05.o dgelqs.o dgeqls.o dgeqrs.o \
dgerqs.o dget01.o dget02.o \
dget03.o dget04.o dget06.o dget07.o dgtt01.o dgtt02.o \
dgtt05.o dlaptm.o dlarhs.o dlatb4.o dlatb5.o dlattb.o dlattp.o \
dlattr.o dlavsp.o dlavsy.o dlqt01.o dlqt02.o \
dlqt03.o dpbt01.o dpbt02.o dpbt05.o dpot01.o \
dpot02.o dpot03.o dpot05.o dpst01.o dppt01.o \
dppt02.o dppt03.o dppt05.o dptt01.o dptt02.o \
dptt05.o dqlt01.o dqlt02.o dqlt03.o dqpt01.o \
dqrt01.o dqrt02.o dqrt03.o dqrt11.o dqrt12.o \
dqrt13.o dqrt14.o dqrt15.o dqrt16.o dqrt17.o \
drqt01.o drqt02.o drqt03.o drzt01.o drzt02.o \
dspt01.o dsyt01.o \
dtbt02.o dtbt03.o dtbt05.o dtbt06.o dtpt01.o \
dtpt02.o dtpt03.o dtpt05.o dtpt06.o dtrt01.o \
dtrt02.o dtrt03.o dtrt05.o dtrt06.o \
dtzt01.o dtzt02.o dgennd.o
#ifdef USEXBLAS
#DLINTST += ddrvgex.o ddrvgbx.o derrgex.o ddrvpox.o derrpox.o debchvxx.o
#else
#DLINTST += ddrvge.o ddrvgb.o derrge.o ddrvpo.o derrpo.o
#endif
ZLINTST = zchkaa.o \
zchkeq.o zchkgb.o zchkge.o zchkgt.o \
zchkhe.o zchkhp.o zchklq.o zchkpb.o \
zchkpo.o zchkps.o zchkpp.o zchkpt.o zchkq3.o zchkql.o zchkqp.o \
zchkqr.o zchkrq.o zchksp.o zchksy.o zchktb.o \
zchktp.o zchktr.o zchktz.o \
zdrvgt.o zdrvhe.o zdrvhp.o \
zdrvls.o zdrvpb.o zdrvpp.o zdrvpt.o \
zdrvsp.o zdrvsy.o \
zerrgt.o zerrhe.o zerrlq.o \
zerrls.o zerrps.o zerrql.o zerrqp.o \
zerrqr.o zerrrq.o zerrsy.o zerrtr.o zerrtz.o \
zerrvx.o \
zgbt01.o zgbt02.o zgbt05.o zgelqs.o zgeqls.o zgeqrs.o \
zgerqs.o zget01.o zget02.o \
zget03.o zget04.o zget07.o zgtt01.o zgtt02.o \
zgtt05.o zhet01.o zhpt01.o zlaipd.o zlaptm.o zlarhs.o zlatb4.o zlatb5.o \
zlatsp.o zlatsy.o zlattb.o zlattp.o zlattr.o \
zlavhe.o zlavhp.o zlavsp.o zlavsy.o zlqt01.o \
zlqt02.o zlqt03.o zpbt01.o zpbt02.o zpbt05.o \
zpot01.o zpot02.o zpot03.o zpot05.o zpst01.o \
zppt01.o zppt02.o zppt03.o zppt05.o zptt01.o \
zptt02.o zptt05.o zqlt01.o zqlt02.o zqlt03.o \
zqpt01.o zqrt01.o zqrt02.o zqrt03.o zqrt11.o \
zqrt12.o zqrt13.o zqrt14.o zqrt15.o zqrt16.o \
zqrt17.o zrqt01.o zrqt02.o zrqt03.o zrzt01.o zrzt02.o \
zsbmv.o zspt01.o \
zspt02.o zspt03.o zsyt01.o zsyt02.o zsyt03.o \
ztbt02.o ztbt03.o ztbt05.o ztbt06.o ztpt01.o \
ztpt02.o ztpt03.o ztpt05.o ztpt06.o ztrt01.o \
ztrt02.o ztrt03.o ztrt05.o ztrt06.o \
ztzt01.o ztzt02.o dget06.o zgennd.o
#ifdef USEXBLAS
#ZLINTST += zdrvgex.o zdrvgbx.o zerrgex.o zdrvpox.o zerrpox.o zebchvxx.o
#else
#ZLINTST += zdrvge.o zdrvgb.o zerrge.o zdrvpo.o zerrpo.o
#endif
DSLINTST = dchkab.o \
ddrvab.o ddrvac.o derrab.o derrac.o dget08.o \
alaerh.o alahd.o aladhd.o alareq.o \
chkxer.o dlarhs.o dlatb4.o xerbla.o \
dget02.o dpot06.o
ZCLINTST = zchkab.o \
zdrvab.o zdrvac.o zerrab.o zerrac.o zget08.o \
alaerh.o alahd.o aladhd.o alareq.o \
chkxer.o zget02.o zlarhs.o zlatb4.o \
zsbmv.o xerbla.o zpot06.o zlaipd.o
SLINTSTRFP = schkrfp.o sdrvrfp.o sdrvrf1.o sdrvrf2.o sdrvrf3.o sdrvrf4.o serrrfp.o \
slatb4.o slarhs.o sget04.o spot01.o spot03.o spot02.o \
chkxer.o xerbla.o alaerh.o aladhd.o alahd.o alasvm.o
DLINTSTRFP = dchkrfp.o ddrvrfp.o ddrvrf1.o ddrvrf2.o ddrvrf3.o ddrvrf4.o derrrfp.o \
dlatb4.o dlarhs.o dget04.o dpot01.o dpot03.o dpot02.o \
chkxer.o xerbla.o alaerh.o aladhd.o alahd.o alasvm.o
CLINTSTRFP = cchkrfp.o cdrvrfp.o cdrvrf1.o cdrvrf2.o cdrvrf3.o cdrvrf4.o cerrrfp.o \
claipd.o clatb4.o clarhs.o csbmv.o cget04.o cpot01.o cpot03.o cpot02.o \
chkxer.o xerbla.o alaerh.o aladhd.o alahd.o alasvm.o
ZLINTSTRFP = zchkrfp.o zdrvrfp.o zdrvrf1.o zdrvrf2.o zdrvrf3.o zdrvrf4.o zerrrfp.o \
zlatb4.o zlaipd.o zlarhs.o zsbmv.o zget04.o zpot01.o zpot03.o zpot02.o \
chkxer.o xerbla.o alaerh.o aladhd.o alahd.o alasvm.o
all: single double complex complex16 proto-single proto-double proto-complex proto-complex16
single: ../xlintsts
double: ../xlintstd
complex: ../xlintstc
complex16: ../xlintstz
proto-single: ../xlintstrfs
proto-double: ../xlintstds ../xlintstrfd
proto-complex: ../xlintstrfc
proto-complex16: ../xlintstzc ../xlintstrfz
../xlintsts : $(ALINTST) $(SLINTST) $(SCLNTST)
$(LOADER) $(LOADOPTS) $(ALINTST) $(SCLNTST) $(SLINTST) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(XBLASLIB) $(BLASLIB) -o xlintsts && mv xlintsts $@
../xlintstc : $(ALINTST) $(CLINTST) $(SCLNTST)
$(LOADER) $(LOADOPTS) $(ALINTST) $(SCLNTST) $(CLINTST) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(XBLASLIB) $(BLASLIB) -o xlintstc && mv xlintstc $@
../xlintstd : $(ALINTST) $(DLINTST) $(DZLNTST)
$(LOADER) $(LOADOPTS) $^ \
../../$(TMGLIB) ../../$(LAPACKLIB) $(XBLASLIB) $(BLASLIB) -o xlintstd && mv xlintstd $@
../xlintstz : $(ALINTST) $(ZLINTST) $(DZLNTST)
$(LOADER) $(LOADOPTS) $(ALINTST) $(DZLNTST) $(ZLINTST) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(XBLASLIB) $(BLASLIB) -o xlintstz && mv xlintstz $@
../xlintstds : $(DSLINTST)
$(LOADER) $(LOADOPTS) $(DSLINTST) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(BLASLIB) -o xlintstds && mv xlintstds $@
../xlintstzc : $(ZCLINTST)
$(LOADER) $(LOADOPTS) $(ZCLINTST) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(BLASLIB) -o xlintstzc && mv xlintstzc $@
../xlintstrfs : $(SLINTSTRFP)
$(LOADER) $(LOADOPTS) $(SLINTSTRFP) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(BLASLIB) -o xlintstrfs && mv xlintstrfs $@
../xlintstrfd : $(DLINTSTRFP)
$(LOADER) $(LOADOPTS) $(DLINTSTRFP) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(BLASLIB) -o xlintstrfd && mv xlintstrfd $@
../xlintstrfc : $(CLINTSTRFP)
$(LOADER) $(LOADOPTS) $(CLINTSTRFP) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(BLASLIB) -o xlintstrfc && mv xlintstrfc $@
../xlintstrfz : $(ZLINTSTRFP)
$(LOADER) $(LOADOPTS) $(ZLINTSTRFP) \
../../$(TMGLIB) ../../$(LAPACKLIB) $(BLASLIB) -o xlintstrfz && mv xlintstrfz $@
$(ALINTST): $(FRC)
$(SCLNTST): $(FRC)
$(DZLNTST): $(FRC)
$(SLINTST): $(FRC)
$(CLINTST): $(FRC)
$(DLINTST): $(FRC)
$(ZLINTST): $(FRC)
FRC:
@FRC=$(FRC)
clean:
rm -f *.o
schkaa.o: schkaa.f
$(FORTRAN) $(DRVOPTS) -c $< -o $@
dchkaa.o: dchkaa.f
$(FORTRAN) $(DRVOPTS) -c $< -o $@
cchkaa.o: cchkaa.f
$(FORTRAN) $(DRVOPTS) -c $< -o $@
zchkaa.o: zchkaa.f
$(FORTRAN) $(DRVOPTS) -c $< -o $@
.f.o:
$(FORTRAN) $(OPTS) -c $< -o $@
espresso-5.1/install/config.sub 0000644 0001750 0001750 00000101153 12341373034 014731 0 ustar mba mba #! /bin/sh
# Configuration validation subroutine script.
# Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999,
# 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008
# Free Software Foundation, Inc.
timestamp='2008-01-16'
# This file is (in principle) common to ALL GNU software.
# The presence of a machine in this file suggests that SOME GNU software
# can handle that machine. It does not imply ALL GNU software can.
#
# This file 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 2 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, write to the Free Software
# Foundation, Inc., 51 Franklin Street - Fifth Floor, Boston, MA
# 02110-1301, USA.
#
# As a special exception to the GNU General Public License, if you
# distribute this file as part of a program that contains a
# configuration script generated by Autoconf, you may include it under
# the same distribution terms that you use for the rest of that program.
# Please send patches to . Submit a context
# diff and a properly formatted ChangeLog entry.
#
# Configuration subroutine to validate and canonicalize a configuration type.
# Supply the specified configuration type as an argument.
# If it is invalid, we print an error message on stderr and exit with code 1.
# Otherwise, we print the canonical config type on stdout and succeed.
# This file is supposed to be the same for all GNU packages
# and recognize all the CPU types, system types and aliases
# that are meaningful with *any* GNU software.
# Each package is responsible for reporting which valid configurations
# it does not support. The user should be able to distinguish
# a failure to support a valid configuration from a meaningless
# configuration.
# The goal of this file is to map all the various variations of a given
# machine specification into a single specification in the form:
# CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM
# or in some cases, the newer four-part form:
# CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM
# It is wrong to echo any other type of specification.
me=`echo "$0" | sed -e 's,.*/,,'`
usage="\
Usage: $0 [OPTION] CPU-MFR-OPSYS
$0 [OPTION] ALIAS
Canonicalize a configuration name.
Operation modes:
-h, --help print this help, then exit
-t, --time-stamp print date of last modification, then exit
-v, --version print version number, then exit
Report bugs and patches to ."
version="\
GNU config.sub ($timestamp)
Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001,
2002, 2003, 2004, 2005, 2006, 2007, 2008 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE."
help="
Try \`$me --help' for more information."
# Parse command line
while test $# -gt 0 ; do
case $1 in
--time-stamp | --time* | -t )
echo "$timestamp" ; exit ;;
--version | -v )
echo "$version" ; exit ;;
--help | --h* | -h )
echo "$usage"; exit ;;
-- ) # Stop option processing
shift; break ;;
- ) # Use stdin as input.
break ;;
-* )
echo "$me: invalid option $1$help"
exit 1 ;;
*local*)
# First pass through any local machine types.
echo $1
exit ;;
* )
break ;;
esac
done
case $# in
0) echo "$me: missing argument$help" >&2
exit 1;;
1) ;;
*) echo "$me: too many arguments$help" >&2
exit 1;;
esac
# Separate what the user gave into CPU-COMPANY and OS or KERNEL-OS (if any).
# Here we must recognize all the valid KERNEL-OS combinations.
maybe_os=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'`
case $maybe_os in
nto-qnx* | linux-gnu* | linux-dietlibc | linux-newlib* | linux-uclibc* | \
uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | knetbsd*-gnu* | netbsd*-gnu* | \
storm-chaos* | os2-emx* | rtmk-nova*)
os=-$maybe_os
basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'`
;;
*)
basic_machine=`echo $1 | sed 's/-[^-]*$//'`
if [ $basic_machine != $1 ]
then os=`echo $1 | sed 's/.*-/-/'`
else os=; fi
;;
esac
### Let's recognize common machines as not being operating systems so
### that things like config.sub decstation-3100 work. We also
### recognize some manufacturers as not being operating systems, so we
### can provide default operating systems below.
case $os in
-sun*os*)
# Prevent following clause from handling this invalid input.
;;
-dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \
-att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \
-unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \
-convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\
-c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \
-harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \
-apple | -axis | -knuth | -cray)
os=
basic_machine=$1
;;
-sim | -cisco | -oki | -wec | -winbond)
os=
basic_machine=$1
;;
-scout)
;;
-wrs)
os=-vxworks
basic_machine=$1
;;
-chorusos*)
os=-chorusos
basic_machine=$1
;;
-chorusrdb)
os=-chorusrdb
basic_machine=$1
;;
-hiux*)
os=-hiuxwe2
;;
-sco6)
os=-sco5v6
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-sco5)
os=-sco3.2v5
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-sco4)
os=-sco3.2v4
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-sco3.2.[4-9]*)
os=`echo $os | sed -e 's/sco3.2./sco3.2v/'`
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-sco3.2v[4-9]*)
# Don't forget version if it is 3.2v4 or newer.
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-sco5v6*)
# Don't forget version if it is 3.2v4 or newer.
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-sco*)
os=-sco3.2v2
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-udk*)
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-isc)
os=-isc2.2
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-clix*)
basic_machine=clipper-intergraph
;;
-isc*)
basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'`
;;
-lynx*)
os=-lynxos
;;
-ptx*)
basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'`
;;
-windowsnt*)
os=`echo $os | sed -e 's/windowsnt/winnt/'`
;;
-psos*)
os=-psos
;;
-mint | -mint[0-9]*)
basic_machine=m68k-atari
os=-mint
;;
esac
# Decode aliases for certain CPU-COMPANY combinations.
case $basic_machine in
# Recognize the basic CPU types without company name.
# Some are omitted here because they have special meanings below.
1750a | 580 \
| a29k \
| alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \
| alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \
| am33_2.0 \
| arc | arm | arm[bl]e | arme[lb] | armv[2345] | armv[345][lb] | avr | avr32 \
| bfin \
| c4x | clipper \
| d10v | d30v | dlx | dsp16xx \
| fido | fr30 | frv \
| h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \
| i370 | i860 | i960 | ia64 \
| ip2k | iq2000 \
| m32c | m32r | m32rle | m68000 | m68k | m88k \
| maxq | mb | microblaze | mcore | mep \
| mips | mipsbe | mipseb | mipsel | mipsle \
| mips16 \
| mips64 | mips64el \
| mips64vr | mips64vrel \
| mips64orion | mips64orionel \
| mips64vr4100 | mips64vr4100el \
| mips64vr4300 | mips64vr4300el \
| mips64vr5000 | mips64vr5000el \
| mips64vr5900 | mips64vr5900el \
| mipsisa32 | mipsisa32el \
| mipsisa32r2 | mipsisa32r2el \
| mipsisa64 | mipsisa64el \
| mipsisa64r2 | mipsisa64r2el \
| mipsisa64sb1 | mipsisa64sb1el \
| mipsisa64sr71k | mipsisa64sr71kel \
| mipstx39 | mipstx39el \
| mn10200 | mn10300 \
| mt \
| msp430 \
| nios | nios2 \
| ns16k | ns32k \
| or32 \
| pdp10 | pdp11 | pj | pjl \
| powerpc | powerpc64 | powerpc64le | powerpcle | ppcbe \
| pyramid \
| score \
| sh | sh[1234] | sh[24]a | sh[23]e | sh[34]eb | sheb | shbe | shle | sh[1234]le | sh3ele \
| sh64 | sh64le \
| sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \
| sparcv8 | sparcv9 | sparcv9b | sparcv9v \
| spu | strongarm \
| tahoe | thumb | tic4x | tic80 | tron \
| v850 | v850e \
| we32k \
| x86 | xc16x | xscale | xscalee[bl] | xstormy16 | xtensa \
| z8k)
basic_machine=$basic_machine-unknown
;;
m6811 | m68hc11 | m6812 | m68hc12)
# Motorola 68HC11/12.
basic_machine=$basic_machine-unknown
os=-none
;;
m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k)
;;
ms1)
basic_machine=mt-unknown
;;
# We use `pc' rather than `unknown'
# because (1) that's what they normally are, and
# (2) the word "unknown" tends to confuse beginning users.
i*86 | x86_64)
basic_machine=$basic_machine-pc
;;
# Object if more than one company name word.
*-*-*)
echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2
exit 1
;;
# Recognize the basic CPU types with company name.
580-* \
| a29k-* \
| alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \
| alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \
| alphapca5[67]-* | alpha64pca5[67]-* | arc-* \
| arm-* | armbe-* | armle-* | armeb-* | armv*-* \
| avr-* | avr32-* \
| bfin-* | bs2000-* \
| c[123]* | c30-* | [cjt]90-* | c4x-* | c54x-* | c55x-* | c6x-* \
| clipper-* | craynv-* | cydra-* \
| d10v-* | d30v-* | dlx-* \
| elxsi-* \
| f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \
| h8300-* | h8500-* \
| hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \
| i*86-* | i860-* | i960-* | ia64-* \
| ip2k-* | iq2000-* \
| m32c-* | m32r-* | m32rle-* \
| m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \
| m88110-* | m88k-* | maxq-* | mcore-* \
| mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \
| mips16-* \
| mips64-* | mips64el-* \
| mips64vr-* | mips64vrel-* \
| mips64orion-* | mips64orionel-* \
| mips64vr4100-* | mips64vr4100el-* \
| mips64vr4300-* | mips64vr4300el-* \
| mips64vr5000-* | mips64vr5000el-* \
| mips64vr5900-* | mips64vr5900el-* \
| mipsisa32-* | mipsisa32el-* \
| mipsisa32r2-* | mipsisa32r2el-* \
| mipsisa64-* | mipsisa64el-* \
| mipsisa64r2-* | mipsisa64r2el-* \
| mipsisa64sb1-* | mipsisa64sb1el-* \
| mipsisa64sr71k-* | mipsisa64sr71kel-* \
| mipstx39-* | mipstx39el-* \
| mmix-* \
| mt-* \
| msp430-* \
| nios-* | nios2-* \
| none-* | np1-* | ns16k-* | ns32k-* \
| orion-* \
| pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \
| powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* | ppcbe-* \
| pyramid-* \
| romp-* | rs6000-* \
| sh-* | sh[1234]-* | sh[24]a-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \
| shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \
| sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \
| sparclite-* \
| sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | strongarm-* | sv1-* | sx?-* \
| tahoe-* | thumb-* \
| tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \
| tron-* \
| v850-* | v850e-* | vax-* \
| we32k-* \
| x86-* | x86_64-* | xc16x-* | xps100-* | xscale-* | xscalee[bl]-* \
| xstormy16-* | xtensa*-* \
| ymp-* \
| z8k-*)
;;
# Recognize the basic CPU types without company name, with glob match.
xtensa*)
basic_machine=$basic_machine-unknown
;;
# Recognize the various machine names and aliases which stand
# for a CPU type and a company and sometimes even an OS.
386bsd)
basic_machine=i386-unknown
os=-bsd
;;
3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc)
basic_machine=m68000-att
;;
3b*)
basic_machine=we32k-att
;;
a29khif)
basic_machine=a29k-amd
os=-udi
;;
abacus)
basic_machine=abacus-unknown
;;
adobe68k)
basic_machine=m68010-adobe
os=-scout
;;
alliant | fx80)
basic_machine=fx80-alliant
;;
altos | altos3068)
basic_machine=m68k-altos
;;
am29k)
basic_machine=a29k-none
os=-bsd
;;
amd64)
basic_machine=x86_64-pc
;;
amd64-*)
basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
amdahl)
basic_machine=580-amdahl
os=-sysv
;;
amiga | amiga-*)
basic_machine=m68k-unknown
;;
amigaos | amigados)
basic_machine=m68k-unknown
os=-amigaos
;;
amigaunix | amix)
basic_machine=m68k-unknown
os=-sysv4
;;
apollo68)
basic_machine=m68k-apollo
os=-sysv
;;
apollo68bsd)
basic_machine=m68k-apollo
os=-bsd
;;
aux)
basic_machine=m68k-apple
os=-aux
;;
balance)
basic_machine=ns32k-sequent
os=-dynix
;;
blackfin)
basic_machine=bfin-unknown
os=-linux
;;
blackfin-*)
basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'`
os=-linux
;;
c90)
basic_machine=c90-cray
os=-unicos
;;
convex-c1)
basic_machine=c1-convex
os=-bsd
;;
convex-c2)
basic_machine=c2-convex
os=-bsd
;;
convex-c32)
basic_machine=c32-convex
os=-bsd
;;
convex-c34)
basic_machine=c34-convex
os=-bsd
;;
convex-c38)
basic_machine=c38-convex
os=-bsd
;;
cray | j90)
basic_machine=j90-cray
os=-unicos
;;
craynv)
basic_machine=craynv-cray
os=-unicosmp
;;
cr16)
basic_machine=cr16-unknown
os=-elf
;;
crds | unos)
basic_machine=m68k-crds
;;
crisv32 | crisv32-* | etraxfs*)
basic_machine=crisv32-axis
;;
cris | cris-* | etrax*)
basic_machine=cris-axis
;;
crx)
basic_machine=crx-unknown
os=-elf
;;
da30 | da30-*)
basic_machine=m68k-da30
;;
decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn)
basic_machine=mips-dec
;;
decsystem10* | dec10*)
basic_machine=pdp10-dec
os=-tops10
;;
decsystem20* | dec20*)
basic_machine=pdp10-dec
os=-tops20
;;
delta | 3300 | motorola-3300 | motorola-delta \
| 3300-motorola | delta-motorola)
basic_machine=m68k-motorola
;;
delta88)
basic_machine=m88k-motorola
os=-sysv3
;;
djgpp)
basic_machine=i586-pc
os=-msdosdjgpp
;;
dpx20 | dpx20-*)
basic_machine=rs6000-bull
os=-bosx
;;
dpx2* | dpx2*-bull)
basic_machine=m68k-bull
os=-sysv3
;;
ebmon29k)
basic_machine=a29k-amd
os=-ebmon
;;
elxsi)
basic_machine=elxsi-elxsi
os=-bsd
;;
encore | umax | mmax)
basic_machine=ns32k-encore
;;
es1800 | OSE68k | ose68k | ose | OSE)
basic_machine=m68k-ericsson
os=-ose
;;
fx2800)
basic_machine=i860-alliant
;;
genix)
basic_machine=ns32k-ns
;;
gmicro)
basic_machine=tron-gmicro
os=-sysv
;;
go32)
basic_machine=i386-pc
os=-go32
;;
h3050r* | hiux*)
basic_machine=hppa1.1-hitachi
os=-hiuxwe2
;;
h8300hms)
basic_machine=h8300-hitachi
os=-hms
;;
h8300xray)
basic_machine=h8300-hitachi
os=-xray
;;
h8500hms)
basic_machine=h8500-hitachi
os=-hms
;;
harris)
basic_machine=m88k-harris
os=-sysv3
;;
hp300-*)
basic_machine=m68k-hp
;;
hp300bsd)
basic_machine=m68k-hp
os=-bsd
;;
hp300hpux)
basic_machine=m68k-hp
os=-hpux
;;
hp3k9[0-9][0-9] | hp9[0-9][0-9])
basic_machine=hppa1.0-hp
;;
hp9k2[0-9][0-9] | hp9k31[0-9])
basic_machine=m68000-hp
;;
hp9k3[2-9][0-9])
basic_machine=m68k-hp
;;
hp9k6[0-9][0-9] | hp6[0-9][0-9])
basic_machine=hppa1.0-hp
;;
hp9k7[0-79][0-9] | hp7[0-79][0-9])
basic_machine=hppa1.1-hp
;;
hp9k78[0-9] | hp78[0-9])
# FIXME: really hppa2.0-hp
basic_machine=hppa1.1-hp
;;
hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893)
# FIXME: really hppa2.0-hp
basic_machine=hppa1.1-hp
;;
hp9k8[0-9][13679] | hp8[0-9][13679])
basic_machine=hppa1.1-hp
;;
hp9k8[0-9][0-9] | hp8[0-9][0-9])
basic_machine=hppa1.0-hp
;;
hppa-next)
os=-nextstep3
;;
hppaosf)
basic_machine=hppa1.1-hp
os=-osf
;;
hppro)
basic_machine=hppa1.1-hp
os=-proelf
;;
i370-ibm* | ibm*)
basic_machine=i370-ibm
;;
# I'm not sure what "Sysv32" means. Should this be sysv3.2?
i*86v32)
basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'`
os=-sysv32
;;
i*86v4*)
basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'`
os=-sysv4
;;
i*86v)
basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'`
os=-sysv
;;
i*86sol2)
basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'`
os=-solaris2
;;
i386mach)
basic_machine=i386-mach
os=-mach
;;
i386-vsta | vsta)
basic_machine=i386-unknown
os=-vsta
;;
iris | iris4d)
basic_machine=mips-sgi
case $os in
-irix*)
;;
*)
os=-irix4
;;
esac
;;
isi68 | isi)
basic_machine=m68k-isi
os=-sysv
;;
m68knommu)
basic_machine=m68k-unknown
os=-linux
;;
m68knommu-*)
basic_machine=m68k-`echo $basic_machine | sed 's/^[^-]*-//'`
os=-linux
;;
m88k-omron*)
basic_machine=m88k-omron
;;
magnum | m3230)
basic_machine=mips-mips
os=-sysv
;;
merlin)
basic_machine=ns32k-utek
os=-sysv
;;
mingw32)
basic_machine=i386-pc
os=-mingw32
;;
mingw32ce)
basic_machine=arm-unknown
os=-mingw32ce
;;
miniframe)
basic_machine=m68000-convergent
;;
*mint | -mint[0-9]* | *MiNT | *MiNT[0-9]*)
basic_machine=m68k-atari
os=-mint
;;
mips3*-*)
basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`
;;
mips3*)
basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`-unknown
;;
monitor)
basic_machine=m68k-rom68k
os=-coff
;;
morphos)
basic_machine=powerpc-unknown
os=-morphos
;;
msdos)
basic_machine=i386-pc
os=-msdos
;;
ms1-*)
basic_machine=`echo $basic_machine | sed -e 's/ms1-/mt-/'`
;;
mvs)
basic_machine=i370-ibm
os=-mvs
;;
ncr3000)
basic_machine=i486-ncr
os=-sysv4
;;
netbsd386)
basic_machine=i386-unknown
os=-netbsd
;;
netwinder)
basic_machine=armv4l-rebel
os=-linux
;;
news | news700 | news800 | news900)
basic_machine=m68k-sony
os=-newsos
;;
news1000)
basic_machine=m68030-sony
os=-newsos
;;
news-3600 | risc-news)
basic_machine=mips-sony
os=-newsos
;;
necv70)
basic_machine=v70-nec
os=-sysv
;;
next | m*-next )
basic_machine=m68k-next
case $os in
-nextstep* )
;;
-ns2*)
os=-nextstep2
;;
*)
os=-nextstep3
;;
esac
;;
nh3000)
basic_machine=m68k-harris
os=-cxux
;;
nh[45]000)
basic_machine=m88k-harris
os=-cxux
;;
nindy960)
basic_machine=i960-intel
os=-nindy
;;
mon960)
basic_machine=i960-intel
os=-mon960
;;
nonstopux)
basic_machine=mips-compaq
os=-nonstopux
;;
np1)
basic_machine=np1-gould
;;
nsr-tandem)
basic_machine=nsr-tandem
;;
op50n-* | op60c-*)
basic_machine=hppa1.1-oki
os=-proelf
;;
openrisc | openrisc-*)
basic_machine=or32-unknown
;;
os400)
basic_machine=powerpc-ibm
os=-os400
;;
OSE68000 | ose68000)
basic_machine=m68000-ericsson
os=-ose
;;
os68k)
basic_machine=m68k-none
os=-os68k
;;
pa-hitachi)
basic_machine=hppa1.1-hitachi
os=-hiuxwe2
;;
paragon)
basic_machine=i860-intel
os=-osf
;;
parisc)
basic_machine=hppa-unknown
os=-linux
;;
parisc-*)
basic_machine=hppa-`echo $basic_machine | sed 's/^[^-]*-//'`
os=-linux
;;
pbd)
basic_machine=sparc-tti
;;
pbb)
basic_machine=m68k-tti
;;
pc532 | pc532-*)
basic_machine=ns32k-pc532
;;
pc98)
basic_machine=i386-pc
;;
pc98-*)
basic_machine=i386-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
pentium | p5 | k5 | k6 | nexgen | viac3)
basic_machine=i586-pc
;;
pentiumpro | p6 | 6x86 | athlon | athlon_*)
basic_machine=i686-pc
;;
pentiumii | pentium2 | pentiumiii | pentium3)
basic_machine=i686-pc
;;
pentium4)
basic_machine=i786-pc
;;
pentium-* | p5-* | k5-* | k6-* | nexgen-* | viac3-*)
basic_machine=i586-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
pentiumpro-* | p6-* | 6x86-* | athlon-*)
basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
pentiumii-* | pentium2-* | pentiumiii-* | pentium3-*)
basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
pentium4-*)
basic_machine=i786-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
pn)
basic_machine=pn-gould
;;
power) basic_machine=power-ibm
;;
ppc) basic_machine=powerpc-unknown
;;
ppc-*) basic_machine=powerpc-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
ppcle | powerpclittle | ppc-le | powerpc-little)
basic_machine=powerpcle-unknown
;;
ppcle-* | powerpclittle-*)
basic_machine=powerpcle-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
ppc64) basic_machine=powerpc64-unknown
;;
ppc64-*) basic_machine=powerpc64-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
ppc64le | powerpc64little | ppc64-le | powerpc64-little)
basic_machine=powerpc64le-unknown
;;
ppc64le-* | powerpc64little-*)
basic_machine=powerpc64le-`echo $basic_machine | sed 's/^[^-]*-//'`
;;
ps2)
basic_machine=i386-ibm
;;
pw32)
basic_machine=i586-unknown
os=-pw32
;;
rdos)
basic_machine=i386-pc
os=-rdos
;;
rom68k)
basic_machine=m68k-rom68k
os=-coff
;;
rm[46]00)
basic_machine=mips-siemens
;;
rtpc | rtpc-*)
basic_machine=romp-ibm
;;
s390 | s390-*)
basic_machine=s390-ibm
;;
s390x | s390x-*)
basic_machine=s390x-ibm
;;
sa29200)
basic_machine=a29k-amd
os=-udi
;;
sb1)
basic_machine=mipsisa64sb1-unknown
;;
sb1el)
basic_machine=mipsisa64sb1el-unknown
;;
sde)
basic_machine=mipsisa32-sde
os=-elf
;;
sei)
basic_machine=mips-sei
os=-seiux
;;
sequent)
basic_machine=i386-sequent
;;
sh)
basic_machine=sh-hitachi
os=-hms
;;
sh5el)
basic_machine=sh5le-unknown
;;
sh64)
basic_machine=sh64-unknown
;;
sparclite-wrs | simso-wrs)
basic_machine=sparclite-wrs
os=-vxworks
;;
sps7)
basic_machine=m68k-bull
os=-sysv2
;;
spur)
basic_machine=spur-unknown
;;
st2000)
basic_machine=m68k-tandem
;;
stratus)
basic_machine=i860-stratus
os=-sysv4
;;
sun2)
basic_machine=m68000-sun
;;
sun2os3)
basic_machine=m68000-sun
os=-sunos3
;;
sun2os4)
basic_machine=m68000-sun
os=-sunos4
;;
sun3os3)
basic_machine=m68k-sun
os=-sunos3
;;
sun3os4)
basic_machine=m68k-sun
os=-sunos4
;;
sun4os3)
basic_machine=sparc-sun
os=-sunos3
;;
sun4os4)
basic_machine=sparc-sun
os=-sunos4
;;
sun4sol2)
basic_machine=sparc-sun
os=-solaris2
;;
sun3 | sun3-*)
basic_machine=m68k-sun
;;
sun4)
basic_machine=sparc-sun
;;
sun386 | sun386i | roadrunner)
basic_machine=i386-sun
;;
sv1)
basic_machine=sv1-cray
os=-unicos
;;
symmetry)
basic_machine=i386-sequent
os=-dynix
;;
t3e)
basic_machine=alphaev5-cray
os=-unicos
;;
t90)
basic_machine=t90-cray
os=-unicos
;;
tic54x | c54x*)
basic_machine=tic54x-unknown
os=-coff
;;
tic55x | c55x*)
basic_machine=tic55x-unknown
os=-coff
;;
tic6x | c6x*)
basic_machine=tic6x-unknown
os=-coff
;;
tile*)
basic_machine=tile-unknown
os=-linux-gnu
;;
tx39)
basic_machine=mipstx39-unknown
;;
tx39el)
basic_machine=mipstx39el-unknown
;;
toad1)
basic_machine=pdp10-xkl
os=-tops20
;;
tower | tower-32)
basic_machine=m68k-ncr
;;
tpf)
basic_machine=s390x-ibm
os=-tpf
;;
udi29k)
basic_machine=a29k-amd
os=-udi
;;
ultra3)
basic_machine=a29k-nyu
os=-sym1
;;
v810 | necv810)
basic_machine=v810-nec
os=-none
;;
vaxv)
basic_machine=vax-dec
os=-sysv
;;
vms)
basic_machine=vax-dec
os=-vms
;;
vpp*|vx|vx-*)
basic_machine=f301-fujitsu
;;
vxworks960)
basic_machine=i960-wrs
os=-vxworks
;;
vxworks68)
basic_machine=m68k-wrs
os=-vxworks
;;
vxworks29k)
basic_machine=a29k-wrs
os=-vxworks
;;
w65*)
basic_machine=w65-wdc
os=-none
;;
w89k-*)
basic_machine=hppa1.1-winbond
os=-proelf
;;
xbox)
basic_machine=i686-pc
os=-mingw32
;;
xps | xps100)
basic_machine=xps100-honeywell
;;
ymp)
basic_machine=ymp-cray
os=-unicos
;;
z8k-*-coff)
basic_machine=z8k-unknown
os=-sim
;;
none)
basic_machine=none-none
os=-none
;;
# Here we handle the default manufacturer of certain CPU types. It is in
# some cases the only manufacturer, in others, it is the most popular.
w89k)
basic_machine=hppa1.1-winbond
;;
op50n)
basic_machine=hppa1.1-oki
;;
op60c)
basic_machine=hppa1.1-oki
;;
romp)
basic_machine=romp-ibm
;;
mmix)
basic_machine=mmix-knuth
;;
rs6000)
basic_machine=rs6000-ibm
;;
vax)
basic_machine=vax-dec
;;
pdp10)
# there are many clones, so DEC is not a safe bet
basic_machine=pdp10-unknown
;;
pdp11)
basic_machine=pdp11-dec
;;
we32k)
basic_machine=we32k-att
;;
sh[1234] | sh[24]a | sh[34]eb | sh[1234]le | sh[23]ele)
basic_machine=sh-unknown
;;
sparc | sparcv8 | sparcv9 | sparcv9b | sparcv9v)
basic_machine=sparc-sun
;;
cydra)
basic_machine=cydra-cydrome
;;
orion)
basic_machine=orion-highlevel
;;
orion105)
basic_machine=clipper-highlevel
;;
mac | mpw | mac-mpw)
basic_machine=m68k-apple
;;
pmac | pmac-mpw)
basic_machine=powerpc-apple
;;
*-unknown)
# Make sure to match an already-canonicalized machine name.
;;
*)
echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2
exit 1
;;
esac
# Here we canonicalize certain aliases for manufacturers.
case $basic_machine in
*-digital*)
basic_machine=`echo $basic_machine | sed 's/digital.*/dec/'`
;;
*-commodore*)
basic_machine=`echo $basic_machine | sed 's/commodore.*/cbm/'`
;;
*)
;;
esac
# Decode manufacturer-specific aliases for certain operating systems.
if [ x"$os" != x"" ]
then
case $os in
# First match some system type aliases
# that might get confused with valid system types.
# -solaris* is a basic system type, with this one exception.
-solaris1 | -solaris1.*)
os=`echo $os | sed -e 's|solaris1|sunos4|'`
;;
-solaris)
os=-solaris2
;;
-svr4*)
os=-sysv4
;;
-unixware*)
os=-sysv4.2uw
;;
-gnu/linux*)
os=`echo $os | sed -e 's|gnu/linux|linux-gnu|'`
;;
# First accept the basic system types.
# The portable systems comes first.
# Each alternative MUST END IN A *, to match a version number.
# -sysv* is not here because it comes later, after sysvr4.
-gnu* | -bsd* | -mach* | -minix* | -genix* | -ultrix* | -irix* \
| -*vms* | -sco* | -esix* | -isc* | -aix* | -sunos | -sunos[34]*\
| -hpux* | -unos* | -osf* | -luna* | -dgux* | -solaris* | -sym* \
| -amigaos* | -amigados* | -msdos* | -newsos* | -unicos* | -aof* \
| -aos* \
| -nindy* | -vxsim* | -vxworks* | -ebmon* | -hms* | -mvs* \
| -clix* | -riscos* | -uniplus* | -iris* | -rtu* | -xenix* \
| -hiux* | -386bsd* | -knetbsd* | -mirbsd* | -netbsd* \
| -openbsd* | -solidbsd* \
| -ekkobsd* | -kfreebsd* | -freebsd* | -riscix* | -lynxos* \
| -bosx* | -nextstep* | -cxux* | -aout* | -elf* | -oabi* \
| -ptx* | -coff* | -ecoff* | -winnt* | -domain* | -vsta* \
| -udi* | -eabi* | -lites* | -ieee* | -go32* | -aux* \
| -chorusos* | -chorusrdb* \
| -cygwin* | -pe* | -psos* | -moss* | -proelf* | -rtems* \
| -mingw32* | -linux-gnu* | -linux-newlib* | -linux-uclibc* \
| -uxpv* | -beos* | -mpeix* | -udk* \
| -interix* | -uwin* | -mks* | -rhapsody* | -darwin* | -opened* \
| -openstep* | -oskit* | -conix* | -pw32* | -nonstopux* \
| -storm-chaos* | -tops10* | -tenex* | -tops20* | -its* \
| -os2* | -vos* | -palmos* | -uclinux* | -nucleus* \
| -morphos* | -superux* | -rtmk* | -rtmk-nova* | -windiss* \
| -powermax* | -dnix* | -nx6 | -nx7 | -sei* | -dragonfly* \
| -skyos* | -haiku* | -rdos* | -toppers* | -drops*)
# Remember, each alternative MUST END IN *, to match a version number.
;;
-qnx*)
case $basic_machine in
x86-* | i*86-*)
;;
*)
os=-nto$os
;;
esac
;;
-nto-qnx*)
;;
-nto*)
os=`echo $os | sed -e 's|nto|nto-qnx|'`
;;
-sim | -es1800* | -hms* | -xray | -os68k* | -none* | -v88r* \
| -windows* | -osx | -abug | -netware* | -os9* | -beos* | -haiku* \
| -macos* | -mpw* | -magic* | -mmixware* | -mon960* | -lnews*)
;;
-mac*)
os=`echo $os | sed -e 's|mac|macos|'`
;;
-linux-dietlibc)
os=-linux-dietlibc
;;
-linux*)
os=`echo $os | sed -e 's|linux|linux-gnu|'`
;;
-sunos5*)
os=`echo $os | sed -e 's|sunos5|solaris2|'`
;;
-sunos6*)
os=`echo $os | sed -e 's|sunos6|solaris3|'`
;;
-opened*)
os=-openedition
;;
-os400*)
os=-os400
;;
-wince*)
os=-wince
;;
-osfrose*)
os=-osfrose
;;
-osf*)
os=-osf
;;
-utek*)
os=-bsd
;;
-dynix*)
os=-bsd
;;
-acis*)
os=-aos
;;
-atheos*)
os=-atheos
;;
-syllable*)
os=-syllable
;;
-386bsd)
os=-bsd
;;
-ctix* | -uts*)
os=-sysv
;;
-nova*)
os=-rtmk-nova
;;
-ns2 )
os=-nextstep2
;;
-nsk*)
os=-nsk
;;
# Preserve the version number of sinix5.
-sinix5.*)
os=`echo $os | sed -e 's|sinix|sysv|'`
;;
-sinix*)
os=-sysv4
;;
-tpf*)
os=-tpf
;;
-triton*)
os=-sysv3
;;
-oss*)
os=-sysv3
;;
-svr4)
os=-sysv4
;;
-svr3)
os=-sysv3
;;
-sysvr4)
os=-sysv4
;;
# This must come after -sysvr4.
-sysv*)
;;
-ose*)
os=-ose
;;
-es1800*)
os=-ose
;;
-xenix)
os=-xenix
;;
-*mint | -mint[0-9]* | -*MiNT | -MiNT[0-9]*)
os=-mint
;;
-aros*)
os=-aros
;;
-kaos*)
os=-kaos
;;
-zvmoe)
os=-zvmoe
;;
-none)
;;
*)
# Get rid of the `-' at the beginning of $os.
os=`echo $os | sed 's/[^-]*-//'`
echo Invalid configuration \`$1\': system \`$os\' not recognized 1>&2
exit 1
;;
esac
else
# Here we handle the default operating systems that come with various machines.
# The value should be what the vendor currently ships out the door with their
# machine or put another way, the most popular os provided with the machine.
# Note that if you're going to try to match "-MANUFACTURER" here (say,
# "-sun"), then you have to tell the case statement up towards the top
# that MANUFACTURER isn't an operating system. Otherwise, code above
# will signal an error saying that MANUFACTURER isn't an operating
# system, and we'll never get to this point.
case $basic_machine in
score-*)
os=-elf
;;
spu-*)
os=-elf
;;
*-acorn)
os=-riscix1.2
;;
arm*-rebel)
os=-linux
;;
arm*-semi)
os=-aout
;;
c4x-* | tic4x-*)
os=-coff
;;
# This must come before the *-dec entry.
pdp10-*)
os=-tops20
;;
pdp11-*)
os=-none
;;
*-dec | vax-*)
os=-ultrix4.2
;;
m68*-apollo)
os=-domain
;;
i386-sun)
os=-sunos4.0.2
;;
m68000-sun)
os=-sunos3
# This also exists in the configure program, but was not the
# default.
# os=-sunos4
;;
m68*-cisco)
os=-aout
;;
mep-*)
os=-elf
;;
mips*-cisco)
os=-elf
;;
mips*-*)
os=-elf
;;
or32-*)
os=-coff
;;
*-tti) # must be before sparc entry or we get the wrong os.
os=-sysv3
;;
sparc-* | *-sun)
os=-sunos4.1.1
;;
*-be)
os=-beos
;;
*-haiku)
os=-haiku
;;
*-ibm)
os=-aix
;;
*-knuth)
os=-mmixware
;;
*-wec)
os=-proelf
;;
*-winbond)
os=-proelf
;;
*-oki)
os=-proelf
;;
*-hp)
os=-hpux
;;
*-hitachi)
os=-hiux
;;
i860-* | *-att | *-ncr | *-altos | *-motorola | *-convergent)
os=-sysv
;;
*-cbm)
os=-amigaos
;;
*-dg)
os=-dgux
;;
*-dolphin)
os=-sysv3
;;
m68k-ccur)
os=-rtu
;;
m88k-omron*)
os=-luna
;;
*-next )
os=-nextstep
;;
*-sequent)
os=-ptx
;;
*-crds)
os=-unos
;;
*-ns)
os=-genix
;;
i370-*)
os=-mvs
;;
*-next)
os=-nextstep3
;;
*-gould)
os=-sysv
;;
*-highlevel)
os=-bsd
;;
*-encore)
os=-bsd
;;
*-sgi)
os=-irix
;;
*-siemens)
os=-sysv4
;;
*-masscomp)
os=-rtu
;;
f30[01]-fujitsu | f700-fujitsu)
os=-uxpv
;;
*-rom68k)
os=-coff
;;
*-*bug)
os=-coff
;;
*-apple)
os=-macos
;;
*-atari*)
os=-mint
;;
*)
os=-none
;;
esac
fi
# Here we handle the case where we know the os, and the CPU type, but not the
# manufacturer. We pick the logical manufacturer.
vendor=unknown
case $basic_machine in
*-unknown)
case $os in
-riscix*)
vendor=acorn
;;
-sunos*)
vendor=sun
;;
-aix*)
vendor=ibm
;;
-beos*)
vendor=be
;;
-hpux*)
vendor=hp
;;
-mpeix*)
vendor=hp
;;
-hiux*)
vendor=hitachi
;;
-unos*)
vendor=crds
;;
-dgux*)
vendor=dg
;;
-luna*)
vendor=omron
;;
-genix*)
vendor=ns
;;
-mvs* | -opened*)
vendor=ibm
;;
-os400*)
vendor=ibm
;;
-ptx*)
vendor=sequent
;;
-tpf*)
vendor=ibm
;;
-vxsim* | -vxworks* | -windiss*)
vendor=wrs
;;
-aux*)
vendor=apple
;;
-hms*)
vendor=hitachi
;;
-mpw* | -macos*)
vendor=apple
;;
-*mint | -mint[0-9]* | -*MiNT | -MiNT[0-9]*)
vendor=atari
;;
-vos*)
vendor=stratus
;;
esac
basic_machine=`echo $basic_machine | sed "s/unknown/$vendor/"`
;;
esac
echo $basic_machine$os
exit
# Local variables:
# eval: (add-hook 'write-file-hooks 'time-stamp)
# time-stamp-start: "timestamp='"
# time-stamp-format: "%:y-%02m-%02d"
# time-stamp-end: "'"
# End:
espresso-5.1/install/namedep.sh 0000755 0001750 0001750 00000006501 12341373034 014722 0 ustar mba mba #!/bin/sh
# namedep.sh -- script that computes dependencies on Fortran 90 modules
# make sure there is no locale setting creating unneeded differences.
LC_ALL=C
export LC_ALL
# first argument is mandatory
if test $# = 0
then
echo usage: $0 name [files]
exit 1
fi
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
# module, function or subroutine whose dependencies must be computed
name=$1
shift
# list of files to be searched
sources_all=`ls */*.f90`
if test $# = 0 ; then sources="$sources_all"
else sources="$* /dev/null" ; fi
# search for declaration of $name
# caution: must not select names that _contain_ $name
decls=`egrep -ni -e "^ *subroutine *$name *(\(.*)?$" \
-e "^ *function *$name *(\(.*)?$" \
-e "^ *module *$name *$" \
$sources | sed 's/[:(]/ /g' | awk '{print $1 "@" $2 "@" $4}'`
num=`echo $decls | wc | awk '{print $2}'`
if test $num = 0
then
echo error: $name not found
exit 1
elif test $num -gt 1
then
# $name is defined in more than one place, must choose one
echo error: there are multiple declarations:
for decl in $decls
do
file=`echo $decl | sed 's/@/ /g' | awk '{print $1}'`
echo " $name [$file]"
done
echo please specify file
exit 1
fi
# build list of all module declarations
# list format is: file_name starting_line module_name
egrep -ni "^ *module *[a-zA-Z_][a-zA-Z_]*" $sources_all |
grep -iv procedure | # exclude "module procedure" declarations
sed 's/:/ /g' | awk '{print $1, $2, $4}' > namedep.sh.tmp1
decl=`echo $decls | sed 's/@/ /g'`
file=`echo $decl | awk '{print $1}'`
echo $name [$file]:
# find starting and ending line
start=`echo $decl | awk '{print $2}'`
end=`egrep -ni -e "^ *end *subroutine *$name *$" \
-e "^ *end *function *$name *$" \
-e "^ *end *module *$name *$" \
$file | sed 's/:.*//'`
# look for use declarations
modules=`sed -n "$start,${end}p" $file | egrep -i "^ *use " |
sed 's/,.*//' | # remove ", only: ..."
awk '{print tolower($2)}' | # cast module name to lowercase
sort | uniq # remove duplicates`
# look for recursive dependencies
modules_prev=""
until test "$modules_prev" = "$modules"
do
modules_tested="$modules_prev"
modules_prev="$modules"
for module in $modules
do
# skip module if already tested
if test "`echo $modules_tested | tr ' ' '\n' | grep ^$module\$`" = ""
then
mdecl=`egrep -i " $module *$" namedep.sh.tmp1`
file=`echo $mdecl | awk '{print $1}'`
# find starting and ending line
start=`echo $mdecl | awk '{print $2}'`
end=`egrep -ni "^ *end *module *$module *$" $file | sed 's/:.*//'`
# look for use declarations
recur=`sed -n "$start,${end}p" $file | egrep -i "^ *use " |
sed 's/,.*//' | # remove ", only: ..."
awk '{print tolower($2)}' | # cast module name to lowercase
sort | uniq # remove duplicates`
modules="$modules $recur"
fi
done
# remove duplicates
modules=`echo $modules | tr " " "\n" | sort | uniq`
done
# print final list of modules
for module in $modules
do
mdecl=`grep -i $module namedep.sh.tmp1`
file=`echo $mdecl | awk '{print $1}'`
echo " $module [$file]"
done
# remove temporary file
rm -f namedep.sh.tmp1
espresso-5.1/install/extlibs_makefile 0000644 0001750 0001750 00000006446 12341373034 016214 0 ustar mba mba
#===============================
# espresso
#===============================
#
include ../make.sys
#
# MAIN target
#
all:
$(MAKE) libblas_$(BLAS_LIBS_SWITCH)
$(MAKE) liblapack_$(LAPACK_LIBS_SWITCH)
$(MAKE) libelpa_internal
$(MAKE) libiotk
# BLAS
libblas : libblas_$(BLAS_LIBS_SWITCH)
libblas_external : fake_blas_external
fake_blas_external :
touch fake_libblas.a
-rm fake_libblas.a
libblas_internal:
if test ! -d ../BLAS; then \
( gzip -dc ../archive/blas-1.tar.gz |(cd ../; tar -xvf -)); fi
if test -e make_blas.inc; then \
(cp make_blas.inc ../BLAS/make.inc; \
cd ../BLAS; $(MAKE) $(BLASLIB)); else \
(echo "no configuration file found for blas"; \
echo "run configure from main QE dir"); fi
# LAPACK
liblapack : liblapack_$(LAPACK_LIBS_SWITCH)
liblapack_external : fake_lapack_external
fake_lapack_external :
touch fake_liblapack.a
-rm fake_liblapack.a
liblapack_internal:
if test ! -d ../lapack-3.2; then \
( gzip -dc ../archive/lapack-3.2.tar.gz | (cd ../; tar -xvf -)); fi
if test -e make_lapack.inc; then \
(cp make_lapack.inc ../lapack-3.2/make.inc; \
cp Makefile_lapack ../lapack-3.2/SRC/Makefile; \
cp Makefile_lapack_testing_lin ../lapack-3.2/TESTING/LIN/Makefile; \
cd ../lapack-3.2; $(MAKE) lapacklib); else \
(echo "no configuration file found for lapack"; \
echo "run configure from main QE dir"); fi
libiotk:
if test ! -d ../S3DE; then \
(gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \
if test -e Makefile_iotk; then \
(cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \
if test -e iotk_config.h; then \
(cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi
cd ../S3DE/iotk/src; $(MAKE) lib+util;
cd ../bin; ln -fs ../S3DE/iotk/tools/iotk .; \
ln -fs ../S3DE/iotk/src/iotk.x .; \
ln -fs ../S3DE/iotk/src/iotk_print_kinds.x .; \
cd ../; ln -fs S3DE/iotk iotk
# ELPA
libelpa : libelpa_$(ELPA_LIBS_SWITCH)
libelpa_ : fake_elpa_external
libelpa_disabled : fake_elpa_external
fake_elpa_external :
touch fake_libelpa.a
-rm fake_libelpa.a
libelpa_enabled:
if test ! -d ../ELPA; then \
( gzip -dc ../archive/ELPA-0.3.tar.gz |(cd ../; tar -xvf -)); fi
cd ../ELPA; $(MAKE)
###################################
# cleaning
###################################
# each lib independently
blas_clean:
if test -d ../BLAS; then (cd ../BLAS; $(MAKE) clean); fi
blas_veryclean:
if test -d ../BLAS; then (rm -R -f ../BLAS); fi
lapack_clean:
if test -d ../lapack-3.2; then (cd ../lapack-3.2; $(MAKE) clean); fi
lapack_veryclean:
if test -d ../lapack-3.2; then (rm -R -f ../lapack-3.2); fi
elpa_clean:
if test -d ../ELPA; then (cd ../ELPA; $(MAKE) clean); fi
elpa_veryclean:
if test -d ../ELPA; then (rm -R -f ../ELPA); fi
iotk_clean:
if test -d ../S3DE; then (cd ../S3DE; $(MAKE) clean); fi
if test -e ../S3DE/iotk/src/iotk.x; then \
rm -f ../S3DE/iotk/src/iotk.x; fi
(rm -f ../bin/iotk; \
rm -f ../bin/iotk.x; \
rm -f ../bin/iotk_print_kinds.x)
iotk_veryclean:
if test -d ../S3DE; then (rm -R -f ../S3DE); fi
if test -e ../S3DE/iotk/src/iotk.x; then (rm -f ../S3DE/iotk/src/iotk.x); fi
rm -f ../bin/iotk; \
rm -f ../bin/iotk.x; \
rm -f ../bin/iotk_print_kinds.x; \
rm -f ../iotk
# general cleaning
clean: blas_clean lapack_clean elpa_clean iotk_clean
veryclean: blas_veryclean lapack_veryclean elpa_veryclean iotk_veryclean
espresso-5.1/install/includedep.sh 0000755 0001750 0001750 00000003461 12341373034 015427 0 ustar mba mba #!/bin/sh
# includedep.sh -- script that computes dependencies on preprocessor includes
# make sure there is no locale setting creating unneeded differences.
LC_ALL=C
export LC_ALL
# files whose dependencies must be computed
sources=`echo *.c *.f90 |
sed 's/\*\.c//g
s/\*\.f90//g'` # remove the "*.c" and "*.f90" that remain
# # when there are no such files
if test "$sources" = " " ; then exit ; fi
# files that may be included
# extra directories may be specified on the command line
includes=`echo *.h`
for dir in $*
do
includes="$includes `echo $dir/*.h`"
done
includes=`echo $includes |
sed 's/[^ ]*\*\.h//g'` # remove the "dir/*.h" that remain
# # when there are no such files
# create list of include dependencies
# each line is of the form:
# file_name.o : @include_file.h@
egrep -H '^ *# *include *"' $sources | # look for #include "..." statements
# # ignore #include <...> ones
sed 's/f90:/o /
s/c:/o /
s/# *include *//
s/\"/ /g' | # replace extension, insert space
# # remove '# include' statements
# # remove quotes
awk '{print $1 " : @" $2 "@"}' | # create dependency entry
sort | uniq > includedep.tmp1 # remove duplicates
# create list of available include files
# for each file, create a line of the form:
# s/@file_name@/pathname/g
echo $includes | tr " " "\n" |
sed 's/\//\\\//g
s/.*\/\([^/]*\)/\1 &/' | # escape slashes
awk '{print "s/@" $1 "@/" $2 "/" }' > includedep.tmp2
# replace file names with pathnames
# by applying the file of substitution patterns just created
sed -f includedep.tmp2 includedep.tmp1
rm -f includedep.tmp1 includedep.tmp2 # remove temporary files
espresso-5.1/install/install-sh 0000755 0001750 0001750 00000015722 12341373034 014763 0 ustar mba mba #!/bin/sh
#
# install - install a program, script, or datafile
#
# This originates from X11R5 (mit/util/scripts/install.sh), which was
# later released in X11R6 (xc/config/util/install.sh) with the
# following copyright and license.
#
# Copyright (C) 1994 X Consortium
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to
# deal in the Software without restriction, including without limitation the
# rights to use, copy, modify, merge, publish, distribute, sublicense, and/or
# sell copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in
# all copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN
# AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC-
# TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
#
# Except as contained in this notice, the name of the X Consortium shall not
# be used in advertising or otherwise to promote the sale, use or other deal-
# ings in this Software without prior written authorization from the X Consor-
# tium.
#
#
# FSF changes to this file are in the public domain.
#
# Calling this script install-sh is preferred over install.sh, to prevent
# `make' implicit rules from creating a file called install from it
# when there is no Makefile.
#
# This script is compatible with the BSD install script, but was written
# from scratch. It can only install one file at a time, a restriction
# shared with many OS's install programs.
# set DOITPROG to echo to test this script
# Don't use :- since 4.3BSD and earlier shells don't like it.
doit="${DOITPROG-}"
# put in absolute paths if you don't have them in your path; or use env. vars.
mvprog="${MVPROG-mv}"
cpprog="${CPPROG-cp}"
chmodprog="${CHMODPROG-chmod}"
chownprog="${CHOWNPROG-chown}"
chgrpprog="${CHGRPPROG-chgrp}"
stripprog="${STRIPPROG-strip}"
rmprog="${RMPROG-rm}"
mkdirprog="${MKDIRPROG-mkdir}"
transformbasename=""
transform_arg=""
instcmd="$mvprog"
chmodcmd="$chmodprog 0755"
chowncmd=""
chgrpcmd=""
stripcmd=""
rmcmd="$rmprog -f"
mvcmd="$mvprog"
src=""
dst=""
dir_arg=""
while [ x"$1" != x ]; do
case $1 in
-c) instcmd=$cpprog
shift
continue;;
-d) dir_arg=true
shift
continue;;
-m) chmodcmd="$chmodprog $2"
shift
shift
continue;;
-o) chowncmd="$chownprog $2"
shift
shift
continue;;
-g) chgrpcmd="$chgrpprog $2"
shift
shift
continue;;
-s) stripcmd=$stripprog
shift
continue;;
-t=*) transformarg=`echo $1 | sed 's/-t=//'`
shift
continue;;
-b=*) transformbasename=`echo $1 | sed 's/-b=//'`
shift
continue;;
*) if [ x"$src" = x ]
then
src=$1
else
# this colon is to work around a 386BSD /bin/sh bug
:
dst=$1
fi
shift
continue;;
esac
done
if [ x"$src" = x ]
then
echo "$0: no input file specified" >&2
exit 1
else
:
fi
if [ x"$dir_arg" != x ]; then
dst=$src
src=""
if [ -d "$dst" ]; then
instcmd=:
chmodcmd=""
else
instcmd=$mkdirprog
fi
else
# Waiting for this to be detected by the "$instcmd $src $dsttmp" command
# might cause directories to be created, which would be especially bad
# if $src (and thus $dsttmp) contains '*'.
if [ -f "$src" ] || [ -d "$src" ]
then
:
else
echo "$0: $src does not exist" >&2
exit 1
fi
if [ x"$dst" = x ]
then
echo "$0: no destination specified" >&2
exit 1
else
:
fi
# If destination is a directory, append the input filename; if your system
# does not like double slashes in filenames, you may need to add some logic
if [ -d "$dst" ]
then
dst=$dst/`basename "$src"`
else
:
fi
fi
## this sed command emulates the dirname command
dstdir=`echo "$dst" | sed -e 's,[^/]*$,,;s,/$,,;s,^$,.,'`
# Make sure that the destination directory exists.
# this part is taken from Noah Friedman's mkinstalldirs script
# Skip lots of stat calls in the usual case.
if [ ! -d "$dstdir" ]; then
defaultIFS='
'
IFS="${IFS-$defaultIFS}"
oIFS=$IFS
# Some sh's can't handle IFS=/ for some reason.
IFS='%'
set - `echo "$dstdir" | sed -e 's@/@%@g' -e 's@^%@/@'`
IFS=$oIFS
pathcomp=''
while [ $# -ne 0 ] ; do
pathcomp=$pathcomp$1
shift
if [ ! -d "$pathcomp" ] ;
then
$mkdirprog "$pathcomp"
else
:
fi
pathcomp=$pathcomp/
done
fi
if [ x"$dir_arg" != x ]
then
$doit $instcmd "$dst" &&
if [ x"$chowncmd" != x ]; then $doit $chowncmd "$dst"; else : ; fi &&
if [ x"$chgrpcmd" != x ]; then $doit $chgrpcmd "$dst"; else : ; fi &&
if [ x"$stripcmd" != x ]; then $doit $stripcmd "$dst"; else : ; fi &&
if [ x"$chmodcmd" != x ]; then $doit $chmodcmd "$dst"; else : ; fi
else
# If we're going to rename the final executable, determine the name now.
if [ x"$transformarg" = x ]
then
dstfile=`basename "$dst"`
else
dstfile=`basename "$dst" $transformbasename |
sed $transformarg`$transformbasename
fi
# don't allow the sed command to completely eliminate the filename
if [ x"$dstfile" = x ]
then
dstfile=`basename "$dst"`
else
:
fi
# Make a couple of temp file names in the proper directory.
dsttmp=$dstdir/_inst.$$_
rmtmp=$dstdir/_rm.$$_
# Trap to clean up temp files at exit.
trap 'status=$?; rm -f "$dsttmp" "$rmtmp" && exit $status' 0
trap '(exit $?); exit' 1 2 13 15
# Move or copy the file name to the temp name
$doit $instcmd "$src" "$dsttmp" &&
# and set any options; do chmod last to preserve setuid bits
# If any of these fail, we abort the whole thing. If we want to
# ignore errors from any of these, just make sure not to ignore
# errors from the above "$doit $instcmd $src $dsttmp" command.
if [ x"$chowncmd" != x ]; then $doit $chowncmd "$dsttmp"; else :;fi &&
if [ x"$chgrpcmd" != x ]; then $doit $chgrpcmd "$dsttmp"; else :;fi &&
if [ x"$stripcmd" != x ]; then $doit $stripcmd "$dsttmp"; else :;fi &&
if [ x"$chmodcmd" != x ]; then $doit $chmodcmd "$dsttmp"; else :;fi &&
# Now remove or move aside any old file at destination location. We try this
# two ways since rm can't unlink itself on some systems and the destination
# file might be busy for other reasons. In this case, the final cleanup
# might fail but the new file should still install successfully.
{
if [ -f "$dstdir/$dstfile" ]
then
$doit $rmcmd -f "$dstdir/$dstfile" 2>/dev/null ||
$doit $mvcmd -f "$dstdir/$dstfile" "$rmtmp" 2>/dev/null ||
{
echo "$0: cannot unlink or rename $dstdir/$dstfile" >&2
(exit 1); exit
}
else
:
fi
} &&
# Now rename the file to the real destination.
$doit $mvcmd "$dsttmp" "$dstdir/$dstfile"
fi &&
# The final little trick to "correctly" pass the exit status to the exit trap.
{
(exit 0); exit
}
espresso-5.1/install/espresso.nsis 0000644 0001750 0001750 00000010110 12341373034 015502 0 ustar mba mba #!Nsis Installer Command Script
#
# The following external defines are recognized:
# ${VERSION} = YYYYMMDD
# ${VARIANT} = serial or mpich2
# ${BIT} = 32 or 64
# ${LIBGCC} = name of libgcc dll file to use
# ${MINGW} =
!include "LogicLib.nsh"
!include "EnvVarUpdate.nsh"
!include "x64.nsh"
RequestExecutionLevel admin
!macro VerifyUserIsAdmin
UserInfo::GetAccountType
pop $0
${If} $0 != "admin"
messageBox mb_iconstop "Administrator rights required!"
setErrorLevel 740 ;ERROR_ELEVATION_REQUIRED
quit
${EndIf}
!macroend
!macro CreateInternetShortcut FILENAME URL ICONFILE ICONINDEX
WriteINIStr "${FILENAME}.url" "InternetShortcut" "URL" "${URL}"
WriteINIStr "${FILENAME}.url" "InternetShortcut" "IconFile" "${ICONFILE}"
WriteINIStr "${FILENAME}.url" "InternetShortcut" "IconIndex" "${ICONINDEX}"
!macroend
!ifndef LIBGCC
!define LIBGCC libgcc_s_sjlj-1.dll
!endif
!define QE4WIN "Quantum ESPRESSO ${BIT}-bit ${VERSION}-${VARIANT}"
OutFile "qe4win/qe4win-${VERSION}-${BIT}bit-${VARIANT}.exe"
Name "${QE4WIN}"
!if ${BIT} == 64
InstallDir "$ProgramFiles64\${QE4WIN}"
!define MPICHDIR "$ProgramFiles64\MPICH2\bin"
!else
InstallDir "$ProgramFiles\${QE4WIN}"
!define MPICHDIR "$ProgramFiles\MPICH2\bin"
!endif
XPStyle on
ShowInstDetails show
ShowUninstDetails show
SetCompressor lzma
Page directory
Page instfiles
DirText "Please select the Quantum ESPRESSO installation folder."
function .onInit
setShellVarContext all
!insertmacro VerifyUserIsAdmin
functionEnd
Section "${QE4WIN}"
SectionIn RO
SetRegView ${BIT}
CreateDirectory "$SMPROGRAMS\${QE4WIN}"
CreateShortCut "$SMPROGRAMS\${QE4WIN}\Uninstall.lnk" "$INSTDIR\Uninstall.exe" "" ""
CreateShortCut "$SMPROGRAMS\${QE4WIN}\README.lnk" "$INSTDIR\README.txt" "" ""
CreateShortCut "$SMPROGRAMS\${QE4WIN}\Input Reference.lnk" "$INSTDIR\doc\qe-input-ref.html" "" ""
CreateShortCut "$SMPROGRAMS\${QE4WIN}\Documentation.lnk" "$WINDIR\explorer.exe" \
'/e,"$INSTDIR\doc"' ""
CreateShortCut "$SMPROGRAMS\${QE4WIN}\License.lnk" "$INSTDIR\License.txt" "" ""
CreateShortCut "$SMPROGRAMS\${QE4WIN}\Release Notes.lnk" "$INSTDIR\Release-Notes.txt" "" ""
!insertmacro CreateInternetShortcut "$SMPROGRAMS\${QE4WIN}\Quantum ESPRESSO Home Page" \
"http://www.quantum-espresso.org" "" "0"
SetOutPath "$INSTDIR"
CreateDirectory "$INSTDIR\bin"
CreateDirectory "$INSTDIR\doc"
CreateDirectory "$INSTDIR\pseudo"
File qe-docs/License.txt
File qe-docs/README.txt
File qe-docs/Release-Notes.txt
SetOutPath "$INSTDIR\bin"
File ${MINGW}/${LIBGCC}
File ${MINGW}/libgfortran-3.dll
File ${MINGW}/libquadmath-0.dll
File qe-${VARIANT}-${BIT}/*.*
SetOutPath "$INSTDIR\doc"
File qe-docs/qe-input-ref.html
File qe-docs/QE-logo.jpg
File qe-docs/*.pdf
SetOutPath "$INSTDIR\pseudo"
File espresso-current/pseudo/*.UPF
File espresso-current/pseudo/*.van
File espresso-current/pseudo/*.bhs
${EnvVarUpdate} $0 "PATH" "A" "HKLM" "${MPICHDIR}"
${EnvVarUpdate} $0 "PATH" "A" "HKLM" "$INSTDIR\bin"
${EnvVarUpdate} $0 "ESPRESSO_PSEUDO" "A" "HKLM" "$INSTDIR\pseudo"
# ${EnvVarUpdate} $0 "ESPRESSO_TMPDIR" "A" "HKLM" "$AppData\Local\Temp"
SectionEnd
function un.onInit
SetShellVarContext all
!insertmacro VerifyUserIsAdmin
functionEnd
Section "Uninstall"
SetRegView ${BIT}
${un.EnvVarUpdate} $0 "PATH" "R" "HKLM" "${MPICHDIR}"
${un.EnvVarUpdate} $0 "PATH" "R" "HKLM" "$INSTDIR\bin"
${un.EnvVarUpdate} $0 "ESPRESSO_PSEUDO" "R" "HKLM" "$INSTDIR\pseudo"
# ${un.EnvVarUpdate} $0 "ESPRESSO_TMPDIR" "R" "HKLM" "$AppData\Local\Temp"
RMDir /r "$SMPROGRAMS\${QE4WIN}"
Delete /REBOOTOK "$INSTDIR\*.txt"
Delete /REBOOTOK "$INSTDIR\Uninstall.exe"
RMDir /r /REBOOTOK "$INSTDIR\bin"
RMDir /r /REBOOTOK "$INSTDIR\doc"
RMDir /r /REBOOTOK "$INSTDIR\pseudo"
RMDir /REBOOTOK "$INSTDIR"
SectionEnd
Section -post
SetRegView ${BIT}
WriteUninstaller "$INSTDIR\Uninstall.exe"
SectionEnd
# Local Variables:
# mode: sh
# End:
espresso-5.1/install/clean 0000755 0001750 0001750 00000000121 12341373043 013752 0 ustar mba mba #!/bin/bash
\rm -f uncompress* make_blas.inc make_lapack.inc make_wannier90.sys
espresso-5.1/install/clean.sh 0000755 0001750 0001750 00000000121 12341373034 014363 0 ustar mba mba #!/bin/bash
\rm -f uncompress* make_blas.inc make_lapack.inc make_wannier90.sys
espresso-5.1/install/Make.altix 0000644 0001750 0001750 00000006401 12341373034 014671 0 ustar mba mba # Contributed by by Martin Hilgeman
# Red Hat Linux Advanced Server release 2.1AS (Derry),
# SGI ProPack 2.4 for Linux, Build 240rp04021313_10046-040213135,
# SCSL >= 1.4.1, MPT >= 1.8.1, Intel 7.1 Fortran 95 and C++ compiler
#
# This Makefile has also been tested on:
# Red Hat Enterprise Linux AS release 3 (Taroon) with
# SGI ProPack 3SP2 for Linux, Build 302r67-0410222239
# SCSL >= 1.5.1.0, MPT >= 1.10, Intel 8.0.070 C/C++ compiler and
# Intel 8.0.050 Fortran compiler
#
# NOT guaranteed to work on newer QE versions! Edit according to your needs
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
.f90.o:
$(F90) $(F90FLAGS) -c $<
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# Use the SGI SCSL scientific library (recommended)
# We also use SHMEM as the parallel transport, which seems to be much
# faster in the reduction routines
DFLAGS = -D__ALTIX -D__LINUX64 -D__SCSL -D__PARA -D__MPI -D__SHMEM
## Use precompiled fftw library (version <= 2.1.5, NOT v.3!)
## In this case, specify also how to load the fftw library (FFTW_LIB)
## and the path to the fftw.h include file (FFTW_INC_DIR). Example:
# FFTW_LIB = -L/usr/local/src/fftw-2.1.3/fftw/.libs -lfftw64
# FFTW_INC_DIR = /usr/local/src/fftw-2.1.3/fftw
# CPPFLAGS = -D__ALTIX -D__LINUX64 -D__PARA -D__MPI -D__SHMEM -D__FFTW
## Use the local copy of fftw
# CPPFLAGS = -D__ALTIX -D__LINUX64 -D__FFTW \
# -D__USE_INTERNAL_FFTW -D__PARA -D__MPI -D__SHMEM -DSHMEM \
# -I../include -I.
## Serial version
# CPPFLAGS = -D__ALTIX -D__LINUX64 -D__SHMEM
FDFLAGS = $(DFLAGS)
IFLAGS = -I../include -I$(FFTW_INC_DIR)
MOD_FLAS = -I
CC = icc
MPICC = icc
F90 = ifort
MPIF90 = ifort
F77 = ifort
MPIF77 = ifort
CPP = cpp
CPPFLAGS = $(DFLAGS) $(IFLAGS)
CFLAGS = -ip -tpp2 $(CPPFLAGS) -O3
# Fortran compiler flags
# -W0 disable warnings
# -O3 more aggressive optimization
# -tpp2 Itanium2 family optimization
# -cm suppress all comment messages
# -w disable all warnings
# -ftz flush denormal results to zero
# -ip enable single-file IP optimizations (within files)
# -fno-alias assume no aliasing
# -safe_cray_ptr assume that CRAY pointers do not alias other variables
# -assume byterecl assume that record lengths are in bytes
# -r8 defines real variables to be REAL(KIND=8)
OFLAGS = -O3 -fno-alias -safe_cray_ptr -ip
FFLAGS = -cm -w -r8 -ftz -tpp2 -assume byterecl $(OFLAGS)
F90FLAGS = $(FFLAGS) -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS_NOOPT = -O0 -assume byterecl
# Libraries:
# Use the SGI SCSL scientific library (recommended)
LIBS = -lmpi -lsma -lscs
## Use the Intel MKL libraries
# LIBS = -lmpi -lsma -L/opt/intel/mkl60/lib/64 \
# -lmkl_lapack64 -lmkl_itp -lguide -lpthread
LD = ifort
LDFLAGS =
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a \
../iotk/src/libiotk.a
espresso-5.1/install/make_blas.inc.in 0000644 0001750 0001750 00000002102 12341373034 015761 0 ustar mba mba ####################################################################
# BLAS make include file. #
# March 2007 #
####################################################################
#
SHELL = /bin/sh
#
# The machine (platform) identifier to append to the library names
#
PLAT =
#
# Modify the FORTRAN and OPTS definitions to refer to the
# compiler and desired compiler options for your machine. NOOPT
# refers to the compiler options desired when NO OPTIMIZATION is
# selected. Define LOADER and LOADOPTS to refer to the loader and
# desired load options for your machine.
#
FORTRAN = @f77@
OPTS = -O2 @extlib_flags@
DRVOPTS = $(OPTS)
NOOPT = @extlib_flags@
LOADER = @f77@
LOADOPTS = @extlib_flags@
#
# The archiver and the flag(s) to use when building archive (library)
# If you system has no ranlib, set RANLIB = echo.
#
ARCH = @ar@
ARCHFLAGS= @arflags@
RANLIB = @ranlib@
#
# The location and name of the Reference BLAS library.
#
BLASLIB = blas$(PLAT).a
espresso-5.1/install/plugins_list 0000644 0001750 0001750 00000001652 12341373034 015413 0 ustar mba mba ########################################
# definition of plugins version and URL
########################################
URL=http://files.qe-forge.org/index.php?file=
WANT=want-2.4.0
WANT_URL=$(URL)$(WANT)-base.tar.gz
#
YAMBO=yambo-3.4.1
YAMBO_URL=$(URL)$(YAMBO)-rev51.tgz
#
W90=wannier90-1.2
W90_URL=$(URL)$(W90).tar.gz
#
SAX=sax-2.0.3
SAX_URL=$(URL)$(SAX).tar.gz
#
GIPAW=qe-gipaw-5.0
GIPAW_URL=$(URL)$(GIPAW).tar.gz
#
PLUMED=plumed-1.3-qe
PLUMED_URL=$(URL)$(PLUMED).tar.gz
#
LD1=atomic-5.1
LD1_URL=$(URL)$(LD1).tar.gz
#
XSPECTRA=xspectra-5.1
XSPECTRA_URL=$(URL)$(XSPECTRA).tar.gz
#
PWCOND=pwcond-5.1
PWCOND_URL=$(URL)$(PWCOND).tar.gz
#
NEB=neb-5.1
NEB_URL=$(URL)$(NEB).tar.gz
#
PHONON=PHonon-5.1
PHONON_URL=$(URL)$(PHONON).tar.gz
#
TDDFPT=tddfpt-5.1
TDDFPT_URL=$(URL)$(TDDFPT).tar.gz
#
GUI=PWgui-5.1
GUI_URL=$(URL)$(GUI).tgz
#
GPU=v14.03.0
#GPU_URL=$(URL)$(GPU).tar.gz
GPU_URL=https://github.com/fspiga/QE-GPU/archive/$(GPU).tar.gz
#
espresso-5.1/install/plugins_makefile 0000644 0001750 0001750 00000053350 12341373034 016217 0 ustar mba mba
#===============================
# espresso
#===============================
#
# Makefile for plugins
#
include ../make.sys
include plugins_list
#
# MAIN target
#
EXTLIBS=liblapack libblas libiotk
##########################################################
# LD1
###########################################################
ld1: uncompress-ld1
if test -d ../atomic; then \
cd ../atomic; $(MAKE) all || exit 1; cd ../bin; ln -fs ../atomic/src/ld1.x . ; fi
touch make-ld1
uncompress-ld1: touch-dummy
@(if test ! -s ../archive/$(LD1).tar.gz && test ! -d ../atomic ; then \
wget -O ../archive/$(LD1).tar.gz $(LD1_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(LD1).tar.gz $(LD1_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download ld1. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(LD1).tar.gz from $(LD1_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../atomic; then \
(gzip -dc ../archive/$(LD1).tar.gz | (cd ../ ; tar -xvf -)) ; fi
touch uncompress-ld1
##########################################################
# XSpectra
###########################################################
xspectra: uncompress-xspectra
if test -d ../XSpectra; then \
cd ../XSpectra; $(MAKE) all || exit 1; cd ../bin; ln -fs ../XSpectra/src/xspectra.x . ; fi
touch make-xspectra
uncompress-xspectra: touch-dummy
@(if test ! -s ../archive/$(XSPECTRA).tar.gz && test ! -d ../XSpectra ; then \
wget -O ../archive/$(XSPECTRA).tar.gz $(XSPECTRA_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(XSPECTRA).tar.gz $(XSPECTRA_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download xspectra. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(XSPECTRA).tar.gz from $(XSPECTRA_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../XSpectra; then \
(gzip -dc ../archive/$(XSPECTRA).tar.gz | (cd ../ ; tar -xvf -)) ; fi
touch uncompress-xspectra
##########################################################
# PWCOND
###########################################################
pwcond: uncompress-pwcond
if test -d ../PWCOND; then \
cd ../PWCOND; $(MAKE) all || exit 1; cd ../bin; ln -fs ../PWCOND/src/pwcond.x . ; fi
touch make-pwcond
uncompress-pwcond: touch-dummy
@(if test ! -s ../archive/$(PWCOND).tar.gz && test ! -d ../PWCOND ; then \
wget -O ../archive/$(PWCOND).tar.gz $(PWCOND_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(PWCOND).tar.gz $(PWCOND_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download pwcond. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(PWCOND).tar.gz from $(PWCOND_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../PWCOND; then \
(gzip -dc ../archive/$(PWCOND).tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(PWCOND) PWCOND) ; fi
touch uncompress-pwcond
##########################################################
# NEB
###########################################################
neb: uncompress-neb
if test -d ../NEB; then \
cd ../NEB; $(MAKE) all || exit 1; cd ../bin; ln -fs ../NEB/src/neb.x . ; fi
touch make-neb
uncompress-neb: touch-dummy
@(if test ! -s ../archive/$(NEB).tar.gz && test ! -d ../NEB ; then \
wget -O ../archive/$(NEB).tar.gz $(NEB_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(NEB).tar.gz $(NEB_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download neb. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(NEB).tar.gz from $(NEB_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../NEB; then \
(gzip -dc ../archive/$(NEB).tar.gz | (cd ../ ; tar -xvf -)) ; fi
touch uncompress-neb
##########################################################
# TDDFPT
###########################################################
tddfpt: uncompress-tddfpt
if test -d ../TDDFPT; then \
cd ../TDDFPT; $(MAKE) all || exit 1; cd ../bin; ln -fs ../TDDFPT/src/turbo_lanczos.x . ; \
ln -fs ../TDDFPT/tools/turbo_spectrum.x . ; fi
touch make-tddfpt
uncompress-tddfpt: touch-dummy
@(if test ! -s ../archive/$(TDDFPT).tar.gz && test ! -d ../TDDFPT ; then \
wget -O ../archive/$(TDDFPT).tar.gz $(TDDFPT_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(TDDFPT).tar.gz $(TDDFPT_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download tddfpt. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(TDDFPT).tar.gz from $(TDDFPT_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../TDDFPT; then \
(gzip -dc ../archive/$(TDDFPT).tar.gz | (cd ../ ; tar -xvf -)) ; fi
touch uncompress-tddfpt
##########################################################
# PHonon
###########################################################
phonon: uncompress-phonon
if test -d ../PHonon; then \
cd ../PHonon; $(MAKE) all || exit 1; cd ../bin; \
ln -fs ../PHonon/PH/ph.x . ; \
ln -fs ../PHonon/PH/dynmat.x . ; \
ln -fs ../PHonon/PH/matdyn.x . ; \
ln -fs ../PHonon/PH/q2r.x . ; \
ln -fs ../PHonon/PH/q2qstar.x . ; \
ln -fs ../PHonon/PH/lambda.x . ; \
ln -fs ../PHonon/PH/fqha.x . ; \
ln -fs ../PHonon/Gamma/phcg.x . ; \
ln -fs ../PHonon/D3/d3.x . ; \
fi
touch make-phonon
uncompress-phonon: touch-dummy
@(if test ! -s ../archive/$(PHONON).tar.gz && test ! -d ../PHonon ; then \
wget -O ../archive/$(PHONON).tar.gz $(PHONON_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(PHONON).tar.gz $(PHONON_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download phonon. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(PHONON).tar.gz from $(PHONON_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../PHonon; then \
(gzip -dc ../archive/$(PHONON).tar.gz | (cd ../ ; tar -xvf -)) ; fi
touch uncompress-phonon
##########################################################
# GIPAW
###########################################################
#gipaw: uncompress-gipaw configure-gipaw
gipaw: download-gipaw configure-gipaw
if test -d ../GIPAW; then \
cd ../GIPAW; $(MAKE) all || exit 1; cd ../bin; ln -fs ../GIPAW/bin/gipaw.x . ; fi
touch make-gipaw
download-gipaw:
@echo "GIPAW 5 is not ready for distribution. Donwloading the development version."
@echo "This version is not bug free. Please, check if your results make sense."
svn checkout http://qeforge.qe-forge.org/svn/qe-gipaw/trunk ../GIPAW
uncompress-gipaw: touch-dummy
@(if test ! -s ../archive/$(GIPAW).tar.gz && test ! -d ../GIPAW ; then \
wget -O ../archive/$(GIPAW).tar.gz $(GIPAW_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(GIPAW).tar.gz $(GIPAW_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download qe-gipaw. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(GIPAW).tar.gz from $(GIPAW_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../GIPAW; then \
(gzip -dc ../archive/$(GIPAW).tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(GIPAW) GIPAW) ; fi
touch uncompress-gipaw
configure-gipaw: touch-dummy
cd ../GIPAW ; \
./configure --with-qe-source=${TOPDIR}
touch ./configure-gipaw
##########################################################
# EPW
###########################################################
epw:
if test -d ../EPW; then \
cd ../EPW; $(MAKE) all || exit 1; cd ../bin; ln -fs ../EPW/bin/epw.x . ; fi
-(cd ../bin; ln -fs ../EPW/src/epw.x .)
touch make-epw
###########################################################
# wannier90
###########################################################
w90: uncompress-w90 configure-w90
if test -d ../W90; then \
cd ../W90; $(MAKE) all || exit 1; cd ../bin; ln -fs ../W90/wannier90.x . ; fi
-(cd ../bin; ln -fs ../W90/wannier90.x .)
touch make-w90
uncompress-w90: touch-dummy
@(if test ! -s ../archive/$(W90).tar.gz && test ! -d ../W90 ; then \
wget -O ../archive/$(W90).tar.gz $(W90_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(W90).tar.gz $(W90_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download wannier90. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(W90).tar.gz from $(W90_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../W90; then \
(gzip -dc ../archive/$(W90).tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(W90) W90) ; fi
touch uncompress-w90
configure-w90: touch-dummy
cd ../W90 ; \
if (test -e ../install/make_wannier90.sys) || (test -d ../W90); then \
(cp ../install/make_wannier90.sys ../W90/make.sys); fi
touch ./configure-w90
###########################################################
# WANT
###########################################################
want: extlibs uncompress-want configure-want
if test -d ../WANT; then \
cd ../WANT; $(MAKE) all || exit 1; fi
# - ( cd ../bin ; ln -sf ../WANT/bin/* . )
touch ./make-want
uncompress-want: touch-dummy
@(if test ! -s ../archive/$(WANT)-base.tar.gz && test ! -d ../WANT ; then \
wget -O ../archive/$(WANT)-base.tar.gz $(WANT_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(WANT)-base.tar.gz $(WANT_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download want. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(WANT)-base.tar.gz from $(WANT_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../WANT; then \
(gzip -dc ../archive/$(WANT)-base.tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(WANT) WANT) ; fi
touch uncompress-want
configure-want: touch-dummy
cd ../WANT ; \
./conf/configure \
--with-external-iotk \
IOTK_LIBS="-L../../S3DE/iotk/src -liotk" \
IOTK_INCLUDE="$(MOD_FLAG)../../S3DE/iotk/src" \
CC="$(CC)" \
F90="$(F90)" \
MPIF90="$(MPIF90)" \
F90FLAGS="$(F90FLAGS) $($PRE_FDFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)" \
F77="$(F77)" \
FFLAGS="$(FFLAGS)" \
FFLAGS_NOOPT="$(FFLAGS_NOOPT)" \
LD="$(LD)" \
LDFLAGS="$(LDFLAGS)" \
AR="$(AR)" \
ARFLAGS="$(ARFLAGS)" \
RANLIB="$(RANLIB)" \
DFLAGS="$(DFLAGS)" \
FDFLAGS="$(DFLAGS)" \
LAPACK_LIBS="$(LAPACK_LIBS)" \
BLAS_LIBS="$(BLAS_LIBS)" \
FFT_LIBS="$(FFT_LIBS)"
touch ./configure-want
###################################################
# YAMBO
###################################################
yambo: extlibs uncompress-yambo configure-yambo
if test -d ../YAMBO; then \
cd ../YAMBO; $(MAKE) all || exit 1; fi
touch ./make-yambo
uncompress-yambo: touch-dummy
@(if test ! -s ../archive/$(YAMBO).tar.gz && test ! -d ../YAMBO ; then \
wget -O ../archive/$(YAMBO).tar.gz $(YAMBO_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(YAMBO).tar.gz $(YAMBO_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download yambo. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(YAMBO).tar.gz from $(YAMBO_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../YAMBO; then \
(gzip -dc ../archive/$(YAMBO).tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(YAMBO) YAMBO) ; fi
touch uncompress-yambo
configure-yambo: touch-dummy
cd ../YAMBO ; \
./configure --with-blas="$(BLAS_LIBS)" \
--with-lapack="$(LAPACK_LIBS)" \
--with-iotk="$(TOPDIR)/iotk" \
PFC="$(MPIF90)" \
FC="$(LD)" \
FCFLAGS="$(F90FLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS) $(FFLAGS_NOMAIN)"
F77="$(F77)" \
FFLAGS="$(FFLAGS)"
AR="$(AR)" \
ARFLAGS="$(ARFLAGS)"
touch ./configure-yambo
touch-dummy:
$(dummy-variable)
###########################################################
# plumed
###########################################################
plumed: test-plumed uncompress-plumed patch-plumed
if test -d ../PLUMED; then \
cd ../; $(MAKE) pw; $(MAKE) cp; fi
touch make-plumed
test-plumed: touch-dummy
@(if test ! -s ../archive/$(PLUMED).tar.gz && test ! -d ../PLUMED; then \
echo "The release contains no PLUMED package. Trying to download it from qe-forge."; fi)
touch ./test-plumed
uncompress-plumed: touch-dummy
@(if test ! -s ../archive/$(PLUMED).tar.gz && test ! -d ../PLUMED ; then \
wget -O ../archive/$(PLUMED).tar.gz $(PLUMED_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(PLUMED).tar.gz $(PLUMED_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download plumed. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(PLUMED).tar.gz from $(PLUMED_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../PLUMED; then \
(gzip -dc ../archive/$(PLUMED).tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(PLUMED) PLUMED) ; fi
touch uncompress-plumed
patch-plumed: touch-dummy
if test -d ../PLUMED; then \
(cd ../PLUMED ; export plumedir="`pwd`" ; \
cp patches/plumedpatch_qespresso_5.1.sh ../ ; \
cd ../ ; ./plumedpatch_qespresso_5.1.sh -patch) ; fi
touch ./patch-plumed
##################################
# SaX
##################################
sax: extlibs uncompress-sax configure-sax
if test -d ../SaX; then \
cd ../SaX; $(MAKE) sax_all; fi
# - ( cd ../bin ; ln -sf ../SaX/sax/bin/* . )
touch ./make-sax
uncompress-sax: touch-dummy
@(if test ! -s ../archive/$(SAX).tar.gz && test ! -d ../SaX ; then \
wget -O ../archive/$(SAX).tar.gz $(SAX_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(SAX).tar.gz $(SAX_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download SaX. Test whether curl or wget is installed and working." ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(SAX).tar.gz from $(SAX_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../SaX; then \
(gzip -dc ../archive/$(SAX).tar.gz | (cd ../ ; tar -xvf -)) ; \
(cd ../ ; ln -s $(SAX) SaX) ; fi
touch uncompress-sax
configure-sax: touch-dummy
cd ../SaX ; \
./configure \
--with-external-iotk \
IOTK_LIBS="-L../../S3DE/iotk/src -liotk" \
IOTK_INCLUDE="$(MOD_FLAG)../../S3DE/iotk/src" \
CC="$(CC)" \
F90="$(F90)" \
MPIF90="$(MPIF90)" \
F90FLAGS="$(F90FLAGS) $($PRE_FDFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)" \
F77="$(F77)" \
FFLAGS="$(FFLAGS)" \
FFLAGS_NOOPT="$(FFLAGS_NOOPT)" \
LD="$(LD)" \
LDFLAGS="$(LDFLAGS)" \
AR="$(AR)" \
ARFLAGS="$(ARFLAGS)" \
RANLIB="$(RANLIB)" \
DFLAGS="$(DFLAGS)" \
FDFLAGS="$(DFLAGS)" \
LAPACK_LIBS="$(LAPACK_LIBS)" \
BLAS_LIBS="$(BLAS_LIBS)" \
FFT_LIBS="$(FFT_LIBS)"
touch ./configure-sax
##################################
# extlibs
###################################
extlibs:
test -n "$(EXTLIBS)" && ( cd .. ; $(MAKE) $(EXTLIBS) || exit 1) || :
##########################################################
# GUI
###########################################################
gui: uncompress-gui
touch make-gui
uncompress-gui: touch-dummy
@(if test ! -s ../archive/$(GUI).tgz && test ! -d ../GUI && test ! -d ../$(GUI); then \
wget -O ../archive/$(GUI).tgz $(GUI_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(GUI).tgz $(GUI_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download pwGUI. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(GUI).tar.gz from $(GUI_URL)." ; \
exit 1 ; fi ; fi ; fi)
if test ! -d ../GUI && test ! -d ../$(GUI); then \
(gzip -dc ../archive/$(GUI).tgz | (cd ../ ; tar -xvf -)) ; fi
touch uncompress-gui
##########################################################
# GPU
###########################################################
gpu: uncompress-gpu
touch make-gpu
uncompress-gpu: touch-dummy
@(if test ! -s ../archive/$(GPU).tar.gz && test ! -d ../GPU && test ! -d ../$(GPU); then \
wget -O ../archive/$(GPU).tar.gz $(GPU_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
curl -o ../archive/$(GPU).tar.gz $(GPU_URL) > /dev/null 2>&1; \
if test "`echo $$?`" -ne "0" ; then \
echo "*** Unable to download QE-GPU. Test whether curl or wget is installed and working," ; \
echo "*** if you have direct access to internet. If not, copy into archive/ the file" ; \
echo "*** $(GPU).tar.gz from $(GPU_URL)." ; \
exit 1 ; fi ; fi ; fi)
@ echo ""
@ echo " *****************************************************************************"
@ echo " * QE-GPU has been downloaded under ./archive Please follow the instructions *"
@ echo " * reported here: http://qe-forge.org/gf/project/q-e-gpu/ *"
@ echo " *****************************************************************************"
@ echo ""
touch uncompress-gpu
###################################
# cleaning
###################################
# each lib independently
ld1_clean:
if test -d ../atomic; then (cd ../atomic; \
$(MAKE) clean); fi
rm -f ../bin/ld1.x
rm -rf ./make-ld1
ld1_veryclean: ld1_clean
# dir is not deleted for compatibility with the repository
xspectra_clean:
if test -d ../XSpectra; then (cd ../XSpectra; \
$(MAKE) clean); fi
rm -f ../bin/xspectra.x
rm -rf ./make-xspectra
xspectra_veryclean: xspectra_clean
# dir is not deleted for compatibility with the repository
pwcond_clean:
if test -d ../PWCOND; then (cd ../PWCOND; \
$(MAKE) clean); fi
rm -f ../bin/pwcond.x
rm -rf ./make-pwcond
pwcond_veryclean: pwcond_clean
# dir is not deleted for compatibility with the repository
neb_clean:
if test -d ../NEB; then (cd ../NEB; \
$(MAKE) clean); fi
rm -f ../bin/neb.x
rm -rf ./make-neb
neb_veryclean: neb_clean
# dir is not deleted for compatibility with the repository
tddfpt_clean:
if test -d ../TDDFPT; then (cd ../TDDFPT; \
$(MAKE) clean); fi
rm -f ../bin/turbo_lanczos.x
rm -f ../bin/turbo_spectrum.x
rm -rf ./make-tddfpt
tddfpt_veryclean: tddfpt_clean
# dir is not deleted for compatibility with the repository
phonon_clean:
if test -d ../PHonon; then (cd ../PHonon; \
$(MAKE) clean); fi
rm -rf ../bin/ph.x
rm -rf ../bin/dynmat.x
rm -rf ../bin/matdyn.x
rm -rf ../bin/q2r.x
rm -rf ../bin/q2qstar.x
rm -rf ../bin/lambda.x
rm -rf ../bin/fqha.x
rm -rf ../bin/phcg.x
rm -rf ../bin/d3.x
rm -rf ./make-phonon
phonon_veryclean: phonon_clean
# dir is not deleted for compatibility with the repository
# exe links to main bin dir are deleted by PHonon Makefile
gipaw_clean:
if test -d ../GIPAW; then (cd ../GIPAW; $(MAKE) clean); fi
rm -f ../bin/gipaw.x
rm -rf ./make-gipaw
gipaw_veryclean: gipaw_clean
if test -d ../GIPAW; then (cd ../GIPAW; \
rm -f config.log config.status ); fi
rm -rf ./configure-gipaw
epw_clean:
if test -d ../EPW; then (cd ../EPW; \
$(MAKE) clean); fi
rm -f ../bin/epw.x
rm -rf ./make-epw
epw_veryclean: epw_clean
w90_clean:
if test -d ../W90; then (cd ../W90; \
$(MAKE) veryclean); fi
rm -f ../bin/wannier90.x
rm -rf ./make-w90 ./configure-w90
w90_veryclean: w90_clean
if test -d ../W90; then (rm -R -f ../W90); fi
if test -d ../$(W90); then (rm -R -f ../$(W90)); fi
rm -f ../bin/wannier90.x
rm -rf ./uncompress-w90
want_clean:
if test -d ../WANT; then (cd ../WANT; \
$(MAKE) clean); fi
- rm -rf ./make-want ./configure-want
want_veryclean: want_clean
if test -d ../WANT; then (rm -R -f ../WANT); fi
if test -d ../$(WANT); then (rm -R -f ../$(WANT)); fi
- rm -rf ./uncompress-want
yambo_clean:
if test -d ../YAMBO; then (cd ../YAMBO; \
$(MAKE) clean); fi
- rm -rf ./make-yambo ./configure-yambo
yambo_veryclean: yambo_clean
if test -d ../YAMBO; then (rm -R -f ../YAMBO); fi
if test -d ../$(YAMBO); then (rm -R -f ../$(YAMBO)); fi
- rm -rf ./uncompress-yambo
plumed_clean:
if test -d ../PLUMED; then (cd ../PLUMED; \
export plumedir="`pwd`" ; \
cd ../ ; ./plumedpatch_qespresso_5.1.sh -revert); fi
cd ../PW ; $(MAKE) clean; cd ../CPV ; $(MAKE) clean
rm -rf ./make-plumed ./patch-plumed
plumed_veryclean: plumed_clean
if test -d ../PLUMED; then (rm -R -f ../PLUMED); fi
if test -d ../$(PLUMED); then (rm -R -f ../$(PLUMED)); fi
rm -rf ./uncompress-plumed ../plumedpatch_qespresso_5.1.sh
sax_clean:
if test -d ../SaX; then (cd ../SaX; \
$(MAKE) clean); fi
- rm -rf ./make-sax ./configure-sax
sax_veryclean: sax_clean
if test -d ../SaX; then (rm -R -f ../SaX); fi
if test -d ../$(SAX); then (rm -R -f ../$(SAX)); fi
- rm -rf ./uncompress-sax
gui_clean:
rm -rf ./make-gui
gui_veryclean: gui_clean
# dir is not deleted for compatibility with the repository
gpu_clean:
rm -f ./make-gpu
gpu_veryclean: gpu_clean
# dir is not deleted for compatibility with the repository
##########################################################
# general cleaning
##########################################################
clean: w90_clean want_clean yambo_clean plumed_clean epw_clean \
gui_clean phonon_clean tddfpt_clean xspectra_clean neb_clean pwcond_clean \
ld1_clean gipaw_clean gpu_clean
veryclean: w90_veryclean want_veryclean yambo_veryclean plumed_veryclean epw_veryclean \
gui_veryclean phonon_veryclean tddfpt_veryclean xspectra_veryclean neb_veryclean \
pwcond_veryclean ld1_veryclean gipaw_veryclean gpu_veryclean
espresso-5.1/install/make_wannier90.sys.in 0000644 0001750 0001750 00000000300 12341373034 016717 0 ustar mba mba #=======================================
# WANNIER90
#=======================================
F90=@mpif90@
FCOPTS=@f90flags@
LDOPTS=@ldflags@
LIBS = @lapack_libs@ @blas_libs@ @mass_libs@
espresso-5.1/install/moduledep.sh 0000755 0001750 0001750 00000004150 12341373034 015265 0 ustar mba mba #!/bin/sh
# moduledep.sh -- script that computes dependencies on Fortran 90 modules
# make sure there is no locale setting creating unneeded differences.
LC_ALL=C
export LC_ALL
# files whose dependencies must be computed
sources=`echo *.f90 |
sed 's/\*\.f90//g'` # remove the "*.f90" that remains
# # when there are no such files
if test "$sources" = "" ; then exit ; fi
# files that may contain modules
# extra directories can be specified on the command line
sources_all="$sources"
for dir in $*
do
sources_all="$sources_all `echo $dir/*.f90`"
done
sources_all=`echo $sources_all |
sed 's/[^ ]*\*\.f90//g'` # remove the "dir/*.f90" that remain
# # when there are no such files
rm -f moduledep.tmp1 moduledep.tmp2 # destroy previous contents
# create list of module dependencies
# each line is of the form:
# file_name.o : @module_name@
# cast all module names to lowercase because Fortran is case insensitive
egrep -H -i "^ *use " $sources | # look for "USE name"
sed 's/f90:/o /
s/,/ /' | # replace extension, insert space
# # and remove trailing comma
awk '{print $1 " : @" tolower($3) "@"}' | # create dependency entry
sort | uniq > moduledep.tmp1 # remove duplicates
# create list of available modules
# for each module, create a line of the form:
# s/@module_name@/file_name/g
egrep -H -i "^ *module " $sources_all | # look for "MODULE name"
sed 's/f90:/o /
s/\//\\\//g' | # replace extension, insert
# # space and escape slashes
awk '{print "s/@" tolower($3) "@/" $1 "/" }' | # create substitution line
sort | uniq > moduledep.tmp2 # remove duplicates
# replace module names with file names
# by applying the file of substitution patterns just created
sed -f moduledep.tmp2 moduledep.tmp1 |
awk '{if ($1 != $3) print}' | # remove self dependencies
sort | uniq # remove duplicates
rm -f moduledep.tmp1 moduledep.tmp2 # remove temporary files
espresso-5.1/install/makedeps.sh 0000755 0001750 0001750 00000011314 12341373034 015100 0 ustar mba mba #!/bin/sh
# compute dependencies for the PWscf directory tree
# make sure there is no locale setting creating unneeded differences.
LC_ALL=C
export LC_ALL
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
TOPDIR=`pwd`
if test $# = 0
then
dirs=" Modules clib PW/src CPV/src flib PW/tools upftools PP/src PWCOND/src\
PHonon/Gamma PHonon/PH PHonon/D3 PHonon/FD atomic/src XSpectra/src \
ACDFT NEB/src TDDFPT/src GIPAW/src GWW/pw4gww GWW/gww GWW/head"
elif
test $1 = "-addson"
then
echo "The script for adding new dependencies is running"
echo "Usage: $0 -addson DIR DEPENDENCY_DIRS"
echo "$0 assumes that the new dependencies are in $TOPDIR/../"
# ninput=$#
# echo "number of input arguments: $ninput"
dirs=$2
shift
shift
add_deps=$*
echo "dependencies in $add_deps will be searched for $dirs"
else
dirs=$*
fi
for dir in $dirs; do
# the following command removes a trailing slash
DIR=`echo ${dir%/}`
# the following would also work
#DIR=`echo $dir | sed "s,/$,,"`
# set inter-directory dependencies - only directories containing
# modules that are used, or files that are included, by routines
# in directory DIR should be listed in DEPENDS
LEVEL1=..
LEVEL2=../..
DEPENDS="$LEVEL1/include $LEVEL1/iotk/src"
case $DIR in
flib | upftools )
DEPENDS="$LEVEL1/include $LEVEL1/iotk/src $LEVEL1/Modules" ;;
PP/src )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \
$LEVEL2/PW/src" ;;
ACFDT )
DEPENDS="$LEVEL1/include $LEVEL1/iotk/src $LEVEL1/Modules \
$LEVEL1/PW/src $LEVEL1/PHonon/PH" ;;
PW/src )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules" ;;
PW/tools | PWCOND/src | PHonon/FD )
DEPENDS="$LEVEL2/include $LEVEL2/PW/src $LEVEL2/iotk/src $LEVEL2/Modules" ;;
CPV/src | atomic/src | GWW/gww )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules" ;;
PHonon/PH | PHonon/Gamma | XSpectra/src | PWCOND/src | GWW/pw4gww | NEB/src | GIPAW/src )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \
$LEVEL2/PW/src" ;;
PHonon/D3 )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \
$LEVEL2/PW/src $LEVEL2/PHonon/PH" ;;
GWW/pw4gww )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \
$LEVEL2/PW/src " ;;
GWW/gww )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules " ;;
GWW/head )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \
$LEVEL2/PW/src $LEVEL2/PHonon/PH " ;;
TDDFPT/src )
DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \
$LEVEL2/PW/src $LEVEL2/PHonon/PH" ;;
*)
# if addson needs a make.depend file
DEPENDS="$DEPENDS $add_deps"
esac
# generate dependencies file (only for directories that are present)
if test -d $TOPDIR/../$DIR
then
cd $TOPDIR/../$DIR
$TOPDIR/moduledep.sh $DEPENDS > make.depend
$TOPDIR/includedep.sh $DEPENDS >> make.depend
# handle special cases
sed '/@\/cineca\/prod\/hpm\/include\/f_hpm.h@/d' \
make.depend > make.depend.tmp
sed '/@iso_c_binding@/d;/@ifcore@/d' make.depend.tmp > make.depend
if test "$DIR" = "Modules"
then
sed '/@mpi@/d' make.depend > make.depend.tmp
sed '/@elpa1@/d' make.depend.tmp > make.depend
fi
if test "$DIR" = "clib"
then
mv make.depend make.depend.tmp
sed 's/@fftw.c@/fftw.c/' make.depend.tmp > make.depend
fi
if test "$DIR" = "PW/src" || test "$DIR" = "TDDFPT/src"
then
sed '/@environ_base@/d' make.depend > make.depend.tmp
sed '/@environ_input@/d' make.depend.tmp > make.depend
sed '/@environ_info@/d' make.depend > make.depend.tmp
sed '/@environ_init@/d' make.depend.tmp > make.depend
sed '/@environ_main@/d' make.depend > make.depend.tmp
sed '/@environ_mp@/d' make.depend.tmp > make.depend
sed '/@solvent_tddfpt@/d' make.depend > make.depend.tmp
mv make.depend.tmp make.depend
fi
rm -f make.depend.tmp
# check for missing dependencies
if grep @ make.depend
then
notfound=1
echo WARNING: dependencies not found in directory $DIR
else
echo directory $DIR : ok
fi
else
echo directory $DIR : not present in $TOPDIR
fi
done
if test "$notfound" = ""
then
echo all dependencies updated successfully
fi
espresso-5.1/install/addsontool.sh 0000755 0001750 0001750 00000011331 12341373034 015454 0 ustar mba mba #!/bin/bash
# everything is performed in the destination directory
# this script has to be run by addsonpatch.sh
# do not execut it manually
cd "$destination"
if [ "$#" -eq 0 ];
then
echo "[ USAGE :"
echo "./install/addsonpatch.sh ADDSON_NAME WHERE_SOURCE WHERE_LINKS (-patch) (-revert) "
echo " addsonpatch.sh has to be run from the Quantum ESPRESSO root directory"
echo "WHERE_SOURCE is the relative path to the sources of the Addson code "
echo "WHERE_LINKS is the relative path to the QE directory where the addson sources have to be linked"
echo "at the moment it only allows for pure f90 routines to be linked in flib"
echo "or pure f90 modules to be linked in Modules"
echo " -patch : apply patch to Makefiles "
echo " -revert : revert Makefiles to original "
echo " ]"
exit
fi
case "$4" in
(-patch)
echo "* I will try to patch needed files for integrated compilation ..."
if test -e "${ADDSON_NAME}_PATCH" ; then
echo "-- File $destination/${ADDSON_NAME}_PATCH exists"
echo "-- I guess you have already patched $ADDSON_NAME"
echo "-- Please unpatch it first, or start from a clean source tree"
echo "-- See you later..."
echo "* ABORT"
exit
fi
echo "#Please do not remove or modify this file" > ${ADDSON_NAME}_PATCH
echo "#It is keeps track of the steps for patching $ADDSON package" >> ${ADDSON_NAME}_PATCH
#-------------------
echo "-- Executing pre script"
command -v patch &>/dev/null || { echo "I require patch command but it's not installed. Aborting." >&2; exit 1; }
#------------------- check if GNU patch works
cat > test_patch1 << \EOF
alfa
beta
EOF
cat > test_patch2 << \EOF
alfa
gamma
EOF
cat > test_patch3 << \EOF_EOF
patch -c -l -b -F 3 --suffix=.pre "./test_patch1" << \EOF
EOF_EOF
diff -c test_patch1 test_patch2 >> test_patch3
echo EOF >> test_patch3
bash test_patch3 &> test_patch4
status=$?
if [ $status -ne 0 ]
then
echo "patch does not work! Error message:"
echo "**********"
cat test_patch4
echo "**********"
echo "Please install a recent version of the GNU patch utility and try again."
exit
fi
rm test_patch1 test_patch2 test_patch3 test_patch4
if [ -e test_patch1.pre ]
then
rm test_patch1.pre
fi
#-------------------------------------------
command -v sed &>/dev/null || { echo "I require sed command but it's not installed. Aborting." >&2; exit 1; }
#------------------- check if GNU sed works
cat > test_sed1 << \EOF
alfa
beta
EOF
cat > test_sed2 << \EOF
alfa
gamma
beta
EOF
sed '/alfa/ a\
gamma' test_sed1 > tmp.1
mv tmp.1 test_sed1
diff -c test_sed1 test_sed2 >> test_sed3
# echo EOF >> test_sed3
bash test_sed3 &> test_sed4
status=$?
if [ $status -ne 0 ]
then
echo "sed does not work! Error message:"
echo "**********"
cat test_sed4
echo "**********"
echo "Please install a recent version of the GNU sed utility and try again."
exit
fi
rm test_sed1 test_sed2 test_sed3 test_sed4
# -----------------------------------------
# -----------------------------------------
to_do_before_patch
echo "-- Setting up symlinks"
for file in $destination/$LINKED_FILES ; do
base="${file##*/}"
if test -e $destination/$WHERE_LINKS/$base ; then
echo "PATCH ERROR: file $base is already in $WHERE_LINKS"
exit 1
fi
# echo "$destination/$WHERE_LINKS/$base"
ln -s $file $destination/$WHERE_LINKS/$base
done
tmp_var=\$\(${ADDSON_NAME}_OBJECTS\)
echo "-- modifying $WHERE_LINKS/Makefile"
sed < $destination/$WHERE_LINKS/Makefile.pre$ADDSON_NAME > $destination/$WHERE_LINKS/tmp.1 '/make.sys/ a\
include '"${ADDSON_NAME}"'.inc \
'
sed < $destination/$WHERE_LINKS/tmp.1 > $destination/$WHERE_LINKS/Makefile '/= \\/ a\
'"${tmp_var}"' \\'
rm $destination/$WHERE_LINKS/tmp.1
echo "-- Executing post script"
to_do_after_patch
echo "- DONE!"
;;
(-revert)
echo "* I will try to revert ..."
echo "-- Executing pre script"
to_do_before_revert
echo "-- Removing symlinks"
for file in $destination/$LINKED_FILES ; do
base="${file##*/}"
if test -e $destination/$WHERE_LINKS/$base ; then \
# echo "$destination/$WHERE_LINKS/$base" ; \
rm $destination/$WHERE_LINKS/$base ; \
else
echo "where_links base: $destination/$WHERE_LINKS/$base"
echo "PATCH WARNING: file $base is not in $destination/$WHERE_LINKS"
fi
done
echo "-- Restoring .pre$ADDSON_NAME files"
PREADDSON=$(find . -name "*.pre*")
if ! test "$PREADDSON" ; then
echo "-- I cannot find any .pre$ADDSON_NAME file"
echo "* ABORT"
exit
fi
rm ${ADDSON_NAME}_PATCH
echo "-- Executing post script"
to_do_after_revert
echo "* DONE!"
;;
(*)
echo "Missing input argument"
esac
espresso-5.1/install/sync-mingw-to-repo.sh 0000755 0001750 0001750 00000006266 12341373034 016777 0 ustar mba mba #!/bin/sh
# sync windows installers to repository
# function to selectively remove older packages
# and make a symlink to the latest version
prune_exe () {
dir=$1
ref=$(date +%s)
for bit in 32 64
do \
for var in serial mpich2
do \
old=999999999
for exe in ${dir}/qe4win-*svn20[0-9][0-9]*-${bit}bit-${var}.exe
do \
[ -f ${exe} ] || continue
# re-set symbolic link to latest entry
p=$(echo ${exe} | sed -e 's@^\(.*/\)\(qe4win-.*\)\(20[0-9][0-9]\+\).*\(\.exe\)$@\1@')
r=$(echo ${exe} | sed -e 's@^\(.*/\)\(qe4win-.*\)\(20[0-9][0-9]\+\).*\(\.exe\)$@\2@')
t=$(echo ${exe} | sed -e 's@^\(.*/\)\(qe4win-.*\)\(20[0-9][0-9]\+\).*\(\.exe\)$@\3@')
e=$(echo ${exe} | sed -e 's@^\(.*/\)\(qe4win-.*\)\(20[0-9][0-9]\+\).*\(\.exe\)$@\4@')
# compute age difference in days
y=$(echo ${t} | cut -c 1-4)
m=$(echo ${t} | cut -c 5-6)
d=$(echo ${t} | cut -c 7-8)
s=$(date +%s -d "${m}/${d}/${y}")
age=$(expr \( $ref - $s \) / 86400)
if [ $age -lt $old ]
then
old=$age
sym="${r}${t}-${bit}bit-${var}${e}"
sto="${p}${r}-latest-${bit}bit-${var}${e}"
fi
# NOTE: to simplify the math, for the following we
# define one month to have 28 days and a year of
# 12 months to have correspondingly only 336 days.
# after about one year we keep only one per year
unset tmp
if [ $age -gt 336 ]
then
y=$(expr $age / 336)
eval tmp=\$year${bit}${y}
if [ -n "$tmp" ]
then
rm -vf ${exe}
else
echo "first in year $y $exe"
fi
export year${bit}${y}=1
fi
# after about three months we keep only one per month
unset tmp
if [ $age -gt 84 ] && [ $age -lt 336 ]
then
m=$(expr $age / 28)
eval tmp=\$month${bit}${m}
if [ -n "$tmp" ]
then
rm -vf ${exe}
else
echo "first in month $m $exe"
fi
export month${bit}${m}=1
fi
# after one week we keep only one per week.
unset tmp
if [ $age -gt 7 ] && [ $age -lt 84 ]
then
w=$(expr $age / 7)
eval tmp=\$week${bit}${w}
if [ -n "$tmp" ]
then
rm -vf ${exe}
else
echo "first in week $w $exe"
fi
export week${bit}${w}=1
fi
done
rm -f ${sto}
ln -s ${sym} ${sto}
done
done
}
if [ -n "${QE4WIN_REPO_USER}" ] \
&& [ -n "${QE4WIN_REPO_HOST}" ] \
&& [ -n "${QE4WIN_REPO_DIR}" ]
then
pushd ${HOME}/mingw-cross
prune_exe qe4win
rsync -arpv --delete qe4win/ \
${QE4WIN_REPO_USER}@${QE4WIN_REPO_HOST}:${QE4WIN_REPO_DIR}/
ssh ${QE4WIN_REPO_USER}@${QE4WIN_REPO_HOST} "cd ${QE4WIN_REPO_DIR}/../; ./mkhtmlindex.sh qe4win"
popd
else
cat < /dev/null
cp $destination/make.sys $destination/make.sys.pre$ADDSON_NAME
cp $destination/$WHERE_LINKS/Makefile $destination/$WHERE_LINKS/Makefile.pre$ADDSON_NAME
if test -e $destination/$WHERE_LINKS/make.depend ; then
cp $destination/$WHERE_LINKS/make.depend $destination/$WHERE_LINKS/make.depend.pre$ADDSON_NAME
fi
}
function to_do_after_patch () {
{
echo -n "${ADDSON_NAME}_OBJECTS="
for file in $destination/$LINKED_FILES
do f=${file##*/}
echo " \\"
echo -n " ${f%.f90}.o"
done
echo
echo -n "${ADDSON_NAME}_SRC="
for file in $destination/$LINKED_FILES
do f=${file##*/}
echo " \\"
echo -n " ${f%.f90}.f90"
done
echo
echo
} >> $destination/$WHERE_LINKS/$ADDSON_NAME.inc
}
function to_do_before_revert () {
rm $destination/$WHERE_LINKS/$ADDSON_NAME.inc
echo > /dev/null
}
function to_do_after_revert () {
echo > /dev/null
mv $destination/make.sys.pre$ADDSON_NAME $destination/make.sys
mv $destination/$WHERE_LINKS/Makefile.pre$ADDSON_NAME $destination/$WHERE_LINKS/Makefile
if test -e $destination/$WHERE_LINKS/make.depend.pre$ADDSON_NAME ; then \
mv $destination/$WHERE_LINKS/make.depend.pre$ADDSON_NAME $destination/$WHERE_LINKS/make.depend ; fi
}
#########
NAME="$0"
echo "NAME $NAME "
if test -e $destination/install/addsontool.sh ; then
source $destination/install/addsontool.sh
else
echo "missing file addsontool.sh in install directory"
EXIT
fi
espresso-5.1/install/build-mingw-cross.sh 0000644 0001750 0001750 00000013253 12341373034 016655 0 ustar mba mba #!/bin/sh
# automated build script to build windows installers from the lammps sources
MINGW_BUILD_DIR=${HOME}/mingw-cross
NUMCPU=${NUMCPU-1}
echo X-compiling Quantum ESPRESSO for Windows in ${MINGW_BUILD_DIR}
for d in "${PWD}" "${PWD%/install}" "$1"
do \
if test -d "${d}/.git"
then
ESPRESSO_PATH="${d}"
break
fi
done
if test -z "${ESPRESSO_PATH}"
then
echo "'${PWD}' is not a suitable working directory"
exit 1
fi
# clean up leftovers from an old build and rebuild directories
for d in qe-{serial,mpich2}-{32,64} espresso-current qe-docs
do \
dir="${MINGW_BUILD_DIR}/${d}"
rm -rf ${dir}
mkdir -p "${dir}" || exit 2
done
mkdir -p ${MINGW_BUILD_DIR}/qe4win
pushd "${ESPRESSO_PATH}"
git archive -v --format=tar --prefix=espresso-current/ HEAD \
| tar -C ${MINGW_BUILD_DIR} -xvf -
popd
mkdir -p ${MINGW_BUILD_DIR}/qe-serial-32
mkdir -p ${MINGW_BUILD_DIR}/qe-serial-64
mkdir -p ${MINGW_BUILD_DIR}/qe-mpich2-32
mkdir -p ${MINGW_BUILD_DIR}/qe-mpich2-64
pushd ${MINGW_BUILD_DIR}/espresso-current
# build and collect various pieces of documentation
./configure
make doc
pushd Doc
htmldoc --batch qe-input-ref.book
cp -v developer_man.pdf ${MINGW_BUILD_DIR}/qe-docs/QE_DeveloperManual.pdf
cp -v user_guide.pdf ${MINGW_BUILD_DIR}/qe-docs/QE_UserGuide.pdf
cp -v plumed_quick_ref.pdf brillouin_zones.pdf constraints_HOWTO.pdf ${MINGW_BUILD_DIR}/qe-docs/
cp -v QE-logo.jpg qe-input-ref.html ${MINGW_BUILD_DIR}/qe-docs/
cp -v release-notes ${MINGW_BUILD_DIR}/qe-docs/Release-Notes.txt
popd
cp -v License ${MINGW_BUILD_DIR}/qe-docs/License.txt
cp -v README ${MINGW_BUILD_DIR}/qe-docs/README.txt
cp -v CPV/Doc/user_guide.pdf ${MINGW_BUILD_DIR}/qe-docs/CPV_UserGuide.pdf
cp -v NEB/Doc/user_guide.pdf ${MINGW_BUILD_DIR}/qe-docs/NEB_UserGuide.pdf
cp -v PW/Doc/user_guide.pdf ${MINGW_BUILD_DIR}/qe-docs/PW_UserGuide.pdf
cp -v PP/Doc/user_guide.pdf ${MINGW_BUILD_DIR}/qe-docs/PP_UserGuide.pdf
cp -v PHonon/Doc/user_guide.pdf ${MINGW_BUILD_DIR}/qe-docs/PHonon_UserGuide.pdf
cp -v PHonon/Doc/developer_man.pdf ${MINGW_BUILD_DIR}/qe-docs/PHonon_DeveloperManual.pdf
cp -v atomic/Doc/pseudo-gen.pdf PP/Doc/eps_man.pdf TDDFPT/Doc/turboTDDFT-CPC.pdf ${MINGW_BUILD_DIR}/qe-docs/
unix2dos ${MINGW_BUILD_DIR}/qe-docs/*.txt
unix2dos ${MINGW_BUILD_DIR}/qe-docs/*.html
make distclean
# serial 32-bit
mingw32-configure LIBDIRS=$PWD/install/blas-win32 FFLAGS="-O3 -march=core2" CFLAGS="-O3 -march=core2"
make -j${NUMCPU} all || exit 1
make w90 || exit 1
STRIP=$(eval `rpm --eval %{mingw32_env}`; echo $STRIP)
pushd bin
for s in *.x
do \
cp -v $s ${MINGW_BUILD_DIR}/qe-serial-32/$s.exe
${STRIP} -g ${MINGW_BUILD_DIR}/qe-serial-32/$s.exe
done
popd
cp install/blas-win32/libopenblas.dll ${MINGW_BUILD_DIR}/qe-serial-32
make distclean
# serial 64-bit
mingw64-configure FFLAGS="-O3 -march=core2" CFLAGS="-O3 -march=core2" # LIBDIRS=$PWD/install/blas-win64
make -j${NUMCPU} all || exit 1
make w90 || exit 1
STRIP=$(eval `rpm --eval %{mingw64_env}`; echo $STRIP)
pushd bin
for s in *.x
do \
cp -v $s ${MINGW_BUILD_DIR}/qe-serial-64/$s.exe
${STRIP} -g ${MINGW_BUILD_DIR}/qe-serial-64/$s.exe
done
popd
#cp install/blas-win64/libopenblas.dll ${MINGW_BUILD_DIR}/qe-serial-64
make distclean
# mpich2 32-bit
mingw32-configure LIBDIRS=$PWD/install/blas-win32 FFLAGS="-O3 -march=core2" CFLAGS="-O3 -march=core2" \
MPI_LIBS="-L$PWD/install/mpich2-win32/lib -lfmpi -lmpi"
make -j${NUMCPU} MANUAL_DFLAGS="-I$PWD/install/mpich2-win32/include" all || exit 1
make w90 || exit 1
STRIP=$(eval `rpm --eval %{mingw32_env}`; echo $STRIP)
pushd bin
for s in *.x
do \
cp -v $s ${MINGW_BUILD_DIR}/qe-mpich2-32/$s.exe
${STRIP} -g ${MINGW_BUILD_DIR}/qe-mpich2-32/$s.exe
done
popd
cp install/blas-win32/libopenblas.dll ${MINGW_BUILD_DIR}/qe-mpich2-32
make distclean
# mpich2 64-bit
mingw64-configure FFLAGS="-O3 -march=core2" CFLAGS="-O3 -march=core2" \
MPI_LIBS="-L$PWD/install/mpich2-win64/lib -lfmpi -lmpi"
# LIBDIRS=$PWD/install/blas-win64
make -j${NUMCPU} MANUAL_DFLAGS="-I$PWD/install/mpich2-win64/include" all || exit 1
make w90 || exit 1
make -C W90/doc/user_guide
make -C W90/doc/tutorial
cp -v W90/doc/user_guide.pdf W ${MINGW_BUILD_DIR}/qe-docs/W90_UserGuide.pdf
cp -v W90/doc/tutorial.pdf W ${MINGW_BUILD_DIR}/qe-docs/W90_Tutorial.pdf
STRIP=$(eval `rpm --eval %{mingw64_env}`; echo $STRIP)
pushd bin
for s in *.x
do \
cp -v $s ${MINGW_BUILD_DIR}/qe-mpich2-64/$s.exe
${STRIP} -g ${MINGW_BUILD_DIR}/qe-mpich2-64/$s.exe
done
popd
#cp install/blas-win64/libopenblas.dll ${MINGW_BUILD_DIR}/qe-mpich2-64
make distclean
popd
pushd ${MINGW_BUILD_DIR}
TOOLDIR=espresso-current/install
# make this the real version later on
verstr=5.1.svn$(date +%Y%m%d)
cp ${TOOLDIR}/espresso.nsis .
cp ${TOOLDIR}/EnvVarUpdate.nsh .
# determine os vendor and release for installer tweaks.
vendor=$(grep release /etc/issue | cut -d \ -f 1)
release=$(grep release /etc/issue | cut -d \ -f 3)
arch=$(uname -m)
# build installers
LIBGCC=libgcc_s_sjlj-1.dll
makensis -DMINGW=/usr/i686-w64-mingw32/sys-root/mingw/bin/ -DBIT=32 \
-DVARIANT=serial -DVERSION=${verstr} -DLIBGCC=${LIBGCC} espresso.nsis
makensis -DMINGW=/usr/i686-w64-mingw32/sys-root/mingw/bin/ -DBIT=32 \
-DVARIANT=mpich2 -DVERSION=${verstr} -DLIBGCC=${LIBGCC} espresso.nsis
# Fedora 19 ships with GCC-4.8.x which has different exception handling
# on 64-bit windows and thus uses a different name for libgcc
if [ "$vendor" = "Fedora" ] && [ $release -ge 19 ]
then
LIBGCC=libgcc_s_seh-1.dll
fi
makensis -DMINGW=/usr/x86_64-w64-mingw32/sys-root/mingw/bin/ -DBIT=64 \
-DVARIANT=serial -DVERSION=${verstr} -DLIBGCC=${LIBGCC} espresso.nsis
makensis -DMINGW=/usr/x86_64-w64-mingw32/sys-root/mingw/bin/ -DBIT=64 \
-DVARIANT=mpich2 -DVERSION=${verstr} -DLIBGCC=${LIBGCC} espresso.nsis
exit 0
espresso-5.1/install/make.sys.in 0000644 0001750 0001750 00000011261 12341373034 015033 0 ustar mba mba # @configure_input@
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
@f90rule@
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
@SET_MAKE@
# topdir for linking espresso libs with plugins
TOPDIR = @topdir@
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# You may use this instead of tweaking DFLAGS and FDFLAGS
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = @dflags@ $(MANUAL_DFLAGS)
FDFLAGS = @fdflags@ $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = @iflags@
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = @imod@
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = @mpif90@
#F90 = @f90@
CC = @cc@
F77 = @f77@
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = @cpp@
CPPFLAGS = @cppflags@ $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = @cflags@ $(DFLAGS) $(IFLAGS)
F90FLAGS = @f90flags@ @pre_fdflags@$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = @fflags@
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = @fflags_noopt@
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = @fflags_nomain@
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = @ld@
LDFLAGS = @ldflags@
LD_LIBS = @ld_libs@
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = @blas_libs@
BLAS_LIBS_SWITCH = @blas_libs_switch@
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = @lapack_libs@
LAPACK_LIBS_SWITCH = @lapack_libs_switch@
ELPA_LIBS_SWITCH = @elpa_libs_switch@
SCALAPACK_LIBS = @scalapack_libs@
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = @fft_libs@
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS = @mpi_libs@
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS = @mass_libs@
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = @ar@
ARFLAGS = @arflags@
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = @ranlib@
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = @wget@
espresso-5.1/install/README.CINECA_fermi 0000644 0001750 0001750 00000003515 12341373034 015737 0 ustar mba mba Info by Carlo Cavazzoni, Sept. 2012, valid for QE v.5.0.x on machine
Fermi (BG/Q) at CINECA, Bologna (see below for update):
module purge
module load bgq-xl/1.0
module load essl/5.1
module load lapack/3.4.1--bgq-xl--1.0
module load scalapack/2.0.2--bgq-xl--1.0
module load mass/7.3--bgq-xl--1.0
export BLAS_LIBS="-L$ESSL_LIB -lesslsmpbg"
export LAPACK_LIBS=$LAPACK_LIB/liblapack.a
export SCALAPACK_LIBS=$SCALAPACK_LIB/libscalapack.a
./configure --enable-openmp --with-scalapack
make all
During the compilation the compiler will complain with the error:
"functionals.f90", 1500-004 (U) INTERNAL COMPILER ERROR while compiling
wpbe_analy_erfc_approx_grad. Compilation ended. [...]
1501-511 Compilation failed for file functionals.f90.
make[1]: *** [functionals.o] Error 1
make[1]: Leaving directory `/fermi/home/userinternal/ccavazzo/espresso/flib'
make: *** [libs] Error 2
go to the directory "flib", and compile "by hand" functionals.f90 with
the command:
$ mpixlf90_r -qalias=noaryovrlp:nointptr -O2 -qstrict -qdpc=e -qsuffix=cpp=f90
-WF,-D__XLF,-D__FFTW,-D__MASS,-D__MPI,-D__PARA,-D__SCALAPACK,-D__OPENMP
-I../include -I../iotk/src -I../Modules -I. -c functionals.f90
go back to the espresso home dir and restart with "make all".
*** Updated october 2012:
1) use -D__LINUX_ESSL instead of -D__FFTW (essl fft seems slightly better)
2) use -D__ELPA (elpa gives better performance and scalability with
diagonalization at gamma)
DFLAGS = -D__XLF -D__LINUX_ESSL -D__MASS -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP -D__ELPA
FDFLAGS = -D__XLF,-D__LINUX_ESSL,-D__MASS,-D__MPI,-D__PARA,-D__SCALAPACK,-D__OPENMP,-D__ELPA
3) link with /bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r compiler
it links the version of the mpi library that does not contains the debug code
LD = /bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r
espresso-5.1/install/Make.CRAY-XK7 0000644 0001750 0001750 00000013327 12341373034 014722 0 ustar mba mba # make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90 .cu
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# CUDA files
.cu.o:
$(NVCC) $(NVCCFLAGS) -I../../include $(IFLAGS) $(DFLAGS) -c $<
# topdir for linking espresso libs with plugins
TOPDIR = /ccs/home/spigafi/espresso/GPU/../
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# You may use this instead of tweaking DFLAGS and FDFLAGS
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__PGI -D__IOTK_SAFEST -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -D__CUDA -D__OPENMP -D__ELPA -D__PHIGEMM $(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I$(MPICH_DIR)/include -I../include -I/ccs/home/spigafi/espresso/GPU/..//phiGEMM/include $(CRAY_CUDATOOLKIT_INCLUDE_OPTS)
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = pgf90
#F90 = pgf90
CC = pgcc
F77 = pgf77
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 -D__align__\(n\)=__attribute__\(\(aligned\(n\)\)\) -D__location__\(a\)=__annotate__\(a\) -DCUDARTAPI= -D__x86_64 $(DFLAGS) $(IFLAGS)
F90FLAGS = -O3 -Mcache_align -r8 -Mpreprocess -mp=nonuma $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O3 -r8 -mp=nonuma
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -Mnomain
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = pgf90
LDFLAGS = -v -mp=nonuma
LD_LIBS = $(MPICH_DIR)/lib/libmpich_pgi.so /opt/cray/libsci/12.0.00/pgi/119/interlagos/lib/libsci_pgi_mp.a $(CRAY_CUDATOOLKIT_POST_LINK_OPTS) -lcublas -lcufft
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = /ccs/home/spigafi/espresso/GPU/..//phiGEMM/lib/libphigemm.a
BLAS_LIBS_SWITCH = external
# OpenBLAS is used to exploit multi-core CPU if a multi-threaded BLAS
# is not used or installed in the system (i.e. MKL is missing)
OPENBLAS_INTERNAL = 0
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
# CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)
CBLAS_ENABLED = 0
LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = enabled
SCALAPACK_LIBS = $(TOPDIR)/ELPA/libelpa.a
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
# CUDA section
NVCC = /opt/nvidia/cudatoolkit/5.0.35.102/bin/nvcc
NVCCFLAGS = -O3 -gencode arch=compute_30,code=sm_35
PHIGEMM_INTERNAL = 1
PHIGEMM_SYMBOLS = 1
MAGMA_INTERNAL = 0
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
espresso-5.1/install/README.CRAY-XC30 0000644 0001750 0001750 00000003703 12341373034 015043 0 ustar mba mba Info by F. Spiga (spiga -dot- filippo -at- gmail -dot- com) -- Jun 19, 2013
*** THIS IS A DRAFT ***
Machine name : Piz Daint at CSCS (CH)
Machine spec : http://user.cscs.ch/hardware/piz_daint_cray_xc30/index.html
0. Architecture peculiarities
[TO BE ADDED]
1. Compile the code
Up to now, extensive tests proven that Intel compiler is the best choice now
to exploit GPU capabilities of QE and QE-GPU on CRAY XC30 nodes.
# NOTE:
Despite the selected compiler is Intel, xt-libsci is used.
Intel:
- compile:
- CPU execution:
- GPU execution without CRAY_CUDA_PROXY:
- GPU execution with CRAY_CUDA_PROXY:
PGI, CRAY:
- compile:
- CPU execution:
- GPU execution without CRAY_CUDA_PROXY:
- GPU execution with CRAY_CUDA_PROXY:
GNU:
1.2 Piz Daint (CSCS) :
[TO BE ADDED]
2. Good practices
[TO BE ADDED]
3 Example scripts (CSCS, SLURM)
3.1 Piz Daint (SLURM)
#!/bin/bash
# Example requesting 4 nodes (32 cores in total in SINGLE STREAM MODE
# using 4 OpenMP thread per MPI), 2 MPI process per node (8 in total)
# sharing the NVIDIA K20x among them.
#SBATCH --job-name="QE-TEST"
#SBATCH --nodes=4
#SBATCH --time=00:25:00
#SBATCH --output=QE-BENCH.%j.o
#SBATCH --error=QE-BENCH.%j.e
#SBATCH --account=<...>
export CRAY_CUDA_PROXY=1
#export MALLOC_MMAP_MAX_=0
#export MALLOC_TRIM_THRESHOLD_=536870912
export MPICH_VERSION_DISPLAY=1
export MPICH_ENV_DISPLAY=1
export MPICH_CPUMASK_DISPLAY=1
# REMEMBER...
# '-n' : number of PEs or total MPI processes
# '-d' : number OpenMP thread per node
#export OMP_NUM_THREADS=8
#aprun -n 4 -j 1 -d 8 ./pw-mpi-omp-gpu.x -input ausurf_gamma.in | tee out.GPU.1-PER-NODE.$SLURM_JOB_ID.v1
export OMP_NUM_THREADS=4
aprun -n 8 -j 1 -d 4 ./pw-mpi-omp-gpu.x -input ausurf_gamma.in | tee out.GPU.2-PER-NODE.$SLURM_JOB_ID.v1
#export OMP_NUM_THREADS=2
#aprun -n 16 -j 1 -d 2 ./pw-mpi-omp-gpu.x -input ausurf_gamma.in | tee out.GPU.4-PER-NODE.$SLURM_JOB_ID.v1
4. Benchmarks
[TO BE ADDED] espresso-5.1/install/README.CRAY-XK7 0000644 0001750 0001750 00000011477 12341373034 015006 0 ustar mba mba Info by Filippo Spiga -- Sept 18, 2013
Machine name : TITAN at Oak Ridge National laboratory (USA)
Machine spec : https://www.olcf.ornl.gov/computing-resources/titan-cray-xk7/
# IMPORTANT NOTE:
Other CRAY XK7 systems might have different modules, please check for
equivalent if the ones mentioned are missing
0. Architecture peculiarities
CRAY XK7 systems currently in operation are equipped with one AMD 16-core
Interlagos and one NVIDIA K20x. The XK7 blade layout is then similar to the
CRAY XE6 one.
As remind, Interlagos is composed of a number of "Bulldozer modules" or
"Compute Unit". A compute unit has shared and dedicated components:
- there are two independent integer units
- a SHARED 256-bit Floating Point pipeline supporting SSEx and AVX extension
For this reason it is better to use the CPU in SINGLE STREAM MODE (aprun -j 1)
reducing the maximum number of OpenMP thread per node from 16 to 8 being able
to exploit at maximum the floating-point pipeline. In this way the L2 cache
is effectively twice as large and the peak performance (in double-precision)
should not be affected.
The interconnection topology might have "holes" due to service nodes and I/O
nodes. Cray's Application Level Placement Scheduler (ALPS) should be able to
support a resource manager to identify a subset of free nodes in the cluster
to minimize hops. Please refer to specific user-guide provided by your HPC
centre.
1. Compile GPU-accelerated PWscf
Up to now, extensive tests proven that Intel compiler is the best choice now
to exploit GPU capabilities of QE-GPU on CRAY XK7 nodes.
# NOTE:
Despite the selected compiler is Intel, xt-libsci (usually 12.0.02 or 12.0.03)
is used.
Intel:
- compile: ok
- CPU execution: ok
- GPU execution: ok
PGI:
- compile: ok
- CPU execution: ok
- GPU execution: ok
GNU: not tested yet
_ After login to a system....
module load cudatoolkit
module unload atp totalview-support xt-totalview hss-llm
export FINALDIR=$HOME/whatever
mkdir -p $FINALDIR
make -f Makefile.gpu distclean
cd GPU/
./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=35 --with-cuda-dir=${CRAY_CUDATOOLKIT_DIR} --without-magma --with-phigemm --with-scalapack ARCH=crayxt
cd ../
make -f Makefile.gpu pw-gpu
cp GPU/PW/pw-gpu.x ${FINALDIR}/pw-mpi-omp-gpu-scalapack.x
_or_
make -f Makefile.gpu distclean
cd GPU/
./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=35 --with-cuda-dir=${CRAY_CUDATOOLKIT_DIR} --without-magma --with-phigemm --with-scalapack --with-elpa ARCH=crayxt
cd ../
make -f Makefile.gpu pw-gpu
cp GPU/PW/pw-gpu.x ${FINALDIR}/pw-mpi-omp-gpu-elpa.x
IMPORTANT NOTE (1): in case of PGI compiler, it is possible to compile a light version
of the executable by avoiding CRAY wrappers. Look at the file
"" as example.
IMPORTANT NOTE (2): On TITAN the PGI compiler is the default right after login. If
Intel is the preferred choice, do
$ module switch PrgEnv-pgi PrgEnv-intel
immediately after the login.
3. Running (using TORQUE/PBS Pro)
Refer to this link
https://www.olcf.ornl.gov/kb_articles/spider-the-center-wide-lustre-file-system/
about the filesystem management and availability
IMPORTANT NOTE (1):
The per node charging factor changed from 16 to 30 to reflect the availability
of GPU/Accelerators. Job utilization is now calculated via the formula:
30 * wall-time * number of requested nodes
IMPORTANT NOTE (2):
Project granted at ORNL usually have 3 letters (XXX) and three digits (YYY)
#!/bin/csh
#
# Example requesting 8 nodes (64 cores in total in SINGLE STREAM MODE
# using 8 OpenMP thread per MPI), 1 MPI process per node (8 in total)
# dedicating the full NVIDIA K20x resource to a single MPI process.
#
#PBS -A
#PBS -N QE-BENCH
#PBS -j oe
#PBS -l walltime=1:00:00,nodes=8
cd $PBS_O_WORKDIR
# Enable _only_ if '-N' > 1 (see below)
#setenv CRAY_CUDA_PROXY 1
# DEBUG
#setenv MPICH_ENV_DISPLAY 1
# _REMEMBER_
# '-n' : number of PEs or total MPI processes
# '-d' : number OpenMP thread per node
# '-N' : number of MPI processes per node
# '-j' :
setenv OMP_NUM_THREADS 8
aprun -N 1 -n 8 -j 1 -d 8 -cc numa_node ./pw-mpi-omp-gpu.x -input ausurf_gamma.in | tee out.GPU.1-PER-NODE.$PBS_JOBID.v1
2. Good practices
- Each NVIDIA Tesla K20 GPU has 6 GB of memory on the card. Better to limit
the number of MPI per node (so the number of MPI sharing the same GPU)
to 2.
- If the calculation is not too memory demanding, it is possible to increase
the ratio MPI:GPU up to 4.
- In order to share the GPU between multiple MPI processes within the node is
mandatory to export the variable CRAY_CUDA_PROXY ("export CRAY_CUDA_PROXY=1")
- compiling with huge-pages support does not produce big benefits, need
more testing...
5. Benchmarks
[TO BE ADDED] espresso-5.1/install/Make.BGP-openMP+FFTW 0000644 0001750 0001750 00000011657 12341373034 016127 0 ustar mba mba # make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
DFLAGS = -D__AIX -D__XLF -D__MASS -D__MPI -D__PARA -D__LINUX_ESSL -D__SCALAPACK -D__OPENMP -D__FFTW
FDFLAGS = -D__AIX,-D__XLF,-D__MASS,-D__MPI,-D__PARA,-D__LINUX_ESSL,-D__SCALAPACK,-D__OPENMP,-D__FFTW
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpixlf90_r
#F90 = bgxlf90_r
CC = bgxlc_r
F77 = bgxlf_r
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 -q32 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -qsuffix=cpp=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -q32 -qalias=noaryovrlp:nointptr -O3 -qstrict -qdpc=e -qsmp=omp -qthreaded
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -q32 -O0
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpixlf90_r
LDFLAGS = -q32 -qsmp -qthreaded -Wl,--allow-multiple-definition
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = /bgsys/ibm_essl/sles10/prod/opt/ibmmath/essl/4.4/lib/libesslsmpbg.a
BLAS_LIBS_SWITCH = external
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = /bgp/userinternal/acv0/espresso/lapack-3.2/lapack.a
LAPACK_LIBS_SWITCH = internal
MYLIB=/bgp/userinternal/acv0/lib
BLACS_LIBS=$(MYLIB)/libblacs.a $(MYLIB)/libblacsF77init.a $(MYLIB)/libblacs.a
SCALAPACK_LIBS=/bgp/userinternal/acv0/lib/libscalapack.a $(BLACS_LIBS)
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS = /opt/ibmcmp/xlmass/bg/4.4/bglib/libmassv.a /opt/ibmcmp/xlmass/bg/4.4/bglib/libmass.a
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# topdir for linking espresso libs with plugins
TOPDIR = /bgp/userinternal/acv0/espresso
espresso-5.1/install/README.CRAY-XE6 0000644 0001750 0001750 00000014422 12341373034 014770 0 ustar mba mba Info by F. Spiga (spiga -dot- filippo -at- gmail -dot- com) -- Jun 19, 2013
Machine name : MonteRosa at CSCS(CH)
Machine spec : http://user.cscs.ch/hardware/monte_rosa_cray_xe6/index.html
# IMPORTANT NOTE:
Other CRAY XE6 systems might have different modules, please check for
equivalent if the ones mentioned are missing.
0. Architecture peculiarities
CRAY XE6 systems currently in operation are equipped with XE6 nodes that have
two 16-core AMD. Interlagos is composed of a number of "Bulldozer modules"
or "Compute Unit". A compute unit has shared and dedicated components:
- there are two independent integer units
- a SHARED 256-bit Floating Point pipeline supporting SSEx and AVX extension
For this reason it is better to use the CPU in SINGLE STREAM MODE (aprun -j 1)
reducing the maximum number of OpenMP thread per node from 32 to 16 (split
across two two sockets) being able to exploit at maximum the floating-point
pipeline. In this way the L2 cache is effectively twice as large and the
peak performance (in double-precision)should not be affected.
The interconnection topology might have "holes" due to service nodes and I/O
nodes. Cray's Application Level Placement Scheduler (ALPS) should be able to
support a resource manager to identify a subset of free nodes in the cluster
to minimize hops. Please refer to specific user-guide provided by your HPC
centre.
1. Compile the code
All the compilers tested work. I prefer to use PGI (or eventually INTEL).
1.1 MonteRosa modules (PGI):
There is not a default compiler after login...
$ module load PrgEnv-pgi
$ module unload atp totalview-support xt-totalview hss-llm
$ ./configure ARCH=crayxt --enable-openmp --enable-parallel --with-scalapack
$ ./configure ARCH=crayxt --enable-openmp --enable-parallel --with-scalapack --with-elpa
# NOTE:
It is possible to try to push more aggressive PGI compiler flags and
optimizations by editing make.sys directly...
CFLAGS = -Minfo=all -Mneginfo=all -O3 -fastsse -Mipa=fast,inline -tp bulldozer-64 $(DFLAGS) $(IFLAGS)
F90FLAGS = -Minfo=all -Mneginfo=all -O3 -fastsse -Mipa=fast,inline -tp bulldozer-64 -Mcache_align -r8 -Mpreprocess -mp=nonuma $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -Minfo=all -Mneginfo=all -O3 -fastsse -Mipa=fast,inline -tp bulldozer-64 -r8 -mp=nonuma
Real benefits have to be proven...
1.2 MonteRosa modules (Intel):
There is not a default compiler after login...
$ module load PrgEnv-intel
$ module unload atp totalview-support xt-totalview hss-llm
$ ./configure ARCH=crayxt --enable-openmp --enable-parallel --with-scalapack
$ ./configure ARCH=crayxt --enable-openmp --enable-parallel --with-scalapack --with-elpa
2. Good practices
- if your calculation is FFT-bounded Use the hybrid version of code. The
reason is that there are 1 GByte RAM/core and if you put 32 MPI in a
single node you are going to stress the GEMINI interconnection.
- CRAY LIBSCI library works well for all the compilers, I do not see any
advantages to use ACML explicitly.
- use ScaLAPACK (--with-scalapack), let the configure detect and use the
default library (it will be the CRAY libsci, the make.sys will not show
anything because everything is done by the CRAY wrapper ftn/cc).
- try ELPA library (--with-elpa) but check properly results
- The environment is exported automatically by 'sbatch' during the
submission operation. So check to have loaded properly the right modules.
3. Example scripts
SLURM user-guide at CSCS
http://user.cscs.ch/running_batch_jobs/slurm_at_cscs/index.html#c1130
3.1 MonteRosa (SLURM) - SINGLE STREAM MODE
#!/bin/bash
# This script run pw.x using 128 cores (32 MPI, 4 MPI per node,
# 4 OMP per MPI threads in SINGLE STREAM MODE).
#SBATCH --job-name="QE-BENCH"
#SBATCH --nodes=8
#SBATCH --time=01:00:00
#SBATCH --output=QE-BENCH.%j.o
#SBATCH --error=QE-BENCH.%j.e
#SBATCH --account=<...>
module load slurm
# Useful information...
echo "The current job ID is $SLURM_JOB_ID"
echo "Running on $SLURM_JOB_NUM_NODES nodes"
echo "Using $SLURM_NTASKS_PER_NODE tasks per node"
echo "A total of $SLURM_NTASKS tasks is used"
export OMP_NUM_THREADS=4
aprun -n $SLURM_NTASKS -j 1 -d 4 -S 1 ./pw.x -input ausurf_gamma.in | tee out
# NOTE:
The flag "-S" is the number of MPI tasks per NUMA node. Each XE6 nodes
contains 2 x 16-core CPU, 4 NUMA nodes in total (each NUMA node has 4 Bulldozer
Modules). The value of "-S" has to change according to the combination MPIxOMP
in the node:
-d 2 --> -S 2 (because there are 8 MPI to distribute across 4 NUMA nodes)
-d 4 --> -S 1 (because there are 4 MPI to distribute across 4 NUMA nodes)
"-S" is OPTIONAL. The resource manager should be enough smart to
place the MPI processes in the right place but I never double-check
3.2 MonteRosa (SLURM) - DUAL STREAM MODE (or default)
#!/bin/bash
# This script run pw.x using 256 cores (32 MPI, 4 MPI per node,
# 8 OMP per MPI threads).
#SBATCH --job-name="QE-BENCH"
#SBATCH --nodes=8
#SBATCH --time=01:00:00
#SBATCH --output=QE-BENCH.%j.o
#SBATCH --error=QE-BENCH.%j.e
#SBATCH --account=<...>
module load slurm
# Useful information...
echo "The current job ID is $SLURM_JOB_ID"
echo "Running on $SLURM_JOB_NUM_NODES nodes"
echo "Using $SLURM_NTASKS_PER_NODE tasks per node"
echo "A total of $SLURM_NTASKS tasks is used"
export OMP_NUM_THREADS=8
aprun -n $SLURM_NPROCS -N 4 -d 8 -S 1 ./pw.x -input ausurf_gamma.in -npool 4 | tee out
# NOTE (1):
The flag "-S" is the number of MPI tasks per NUMA node. Each XE6 nodes
contains 2 x 16-core CPU, 4 NUMA nodes in total (each NUMA node has 4 Bulldozer
Modules). The value of "-S" has to change according to the combination MPIxOMP
in the node:
-N 8 -d 4 --> -S 2 (because there are 8 MPI to distribute across 4 NUMA nodes)
-N 4 -d 8 --> -S 1 (because there are 4 MPI to distribute across 4 NUMA nodes)
"-S" is OPTIONAL. The resource manager should be enough smart to
place the MPI processes in the right place but I never double-check
# NOTE (2):
Other two useful options for aprun are:
-ss (Optional) Demands strict memory containment per NUMA node.
-cc (Optional) Controls how tasks are bound to cores and NUMA nodes.
The recommend setting for most codes is -cc cpu which restricts
each task to run on a specific core.
Try and use them wisely.
4. Benchmarks
[TO BE ADDED] espresso-5.1/install/Make.CRAY-XK7.WITH_GPU 0000644 0001750 0001750 00000017034 12341373034 016206 0 ustar mba mba # make.sys. Edited by Filippo Spiga (filippo.spiga@quantum-espresso.org)
# based on ORNL OCLF CRAY XK7 TITAN (March 22nd, 2014)
#
# First do
# $ cd GPU
# $ ./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=35 --with-cuda-dir=${CRAY_CUDATOOLKIT_DIR} --withou-magma --with-phigemm --with-scalapack ARCH=crayxt
# $ cd ..
#
# then replace the make.sys
#
# Modules:
#
# Currently Loaded Modulefiles:
# 1) modules/3.2.6.7 11) xpmem/0.1-2.0402.45248.1.5.gem 21) pdsh/2.26-1.0402.45278.1.1.gem 31) moab/7.1.3
# 2) craype-network-gemini 12) job/1.5.5-0.1_2.0402.45272.1.5.gem 22) shared-root/1.0-1.0402.46893.3.17.gem 32) lustredu/1.3
# 3) xt-asyncpe/5.24 13) csa/3.0.0-1_2.0402.45268.1.90.gem 23) switch/1.0-1.0402.45840.2.63.gem 33) DefApps
# 4) pgi/13.10.0 14) rca/1.0.0-2.0402.47290.7.1.gem 24) xe-sysroot/4.2.34 34) site-aprun/1.0
# 5) cray-libsci/12.1.3 15) audit/1.0.0-1.0402.45273.1.86.gem 25) atp/1.7.1 35) aprun-usage/1.0
# 6) udreg/2.3.2-1.0402.7546.1.5.gem 16) ccm/2.2.0-1.0402.46086.4.120 26) PrgEnv-pgi/4.2.34 36) altd/1.0
# 7) ugni/5.0-1.0402.7551.1.10.gem 17) configuration/1.0-1.0402.45284.1.2.gem 27) cray-mpich/6.2.0 37) cudatoolkit/5.5.20-1.0402.7700.8.1
# 8) pmi/5.0.1-1.0000.9799.94.9.gem 18) hosts/1.0-1.0402.45251.1.86.gem 28) craype-interlagos
# 9) dmapp/4.0.1-1.0402.7784.4.1.gem 19) lbcd/2.1-1.0402.45245.1.2.gem 29) eswrap/1.0.15
# 10) gni-headers/2.1-1.0402.7541.1.5.gem 20) nodehealth/5.1-1.0402.45895.3.76.gem 30) torque/4.2.5-snap.201308291703
#
# make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90 .cu
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# CUDA files
.cu.o:
$(NVCC) $(NVCCFLAGS) -I../../include $(IFLAGS) $(DFLAGS) -c $<
# topdir for linking espresso libs with plugins
TOPDIR = /ccs/home/spigafi/espresso/GPU/../
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# You may use this instead of tweaking DFLAGS and FDFLAGS
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__PGI -D__IOTK_SAFEST -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -D__CUDA -D__OPENMP -D__PHIGEMM $(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I$(MPICH_DIR)/include -I../include -I/ccs/home/spigafi/espresso/GPU/..//phiGEMM/include -I/opt/nvidia/cudatoolkit/5.5.20-1.0402.7700.8.1/include
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = pgf90
#F90 = pgf90
CC = pgcc
F77 = pgf77
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 -D__align__\(n\)=__attribute__\(\(aligned\(n\)\)\) -D__location__\(a\)=__annotate__\(a\) -DCUDARTAPI= -D__x86_64 $(DFLAGS) $(IFLAGS)
F90FLAGS = -O3 -Mcache_align -r8 -Mpreprocess -mp=nonuma $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O3 -r8 -mp=nonuma
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -Mnomain
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = pgf90
LDFLAGS = -v -mp=nonuma
LD_LIBS = $(MPICH_DIR)/lib/libmpich_pgi.so /opt/cray/libsci/12.0.00/pgi/119/interlagos/lib/libsci_pgi_mp.a $(CRAY_CUDATOOLKIT_POST_LINK_OPTS) -lcublas -lcufft
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = /ccs/home/spigafi/espresso/GPU/..//phiGEMM/lib/libphigemm.a
BLAS_LIBS_SWITCH = external
# OpenBLAS is used to exploit multi-core CPU if a multi-threaded BLAS
# is not used or installed in the system (i.e. MKL is missing)
OPENBLAS_INTERNAL = 0
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
# CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)
CBLAS_ENABLED = 0
LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS =
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
# CUDA section
NVCC = /opt/nvidia/cudatoolkit/5.0.35.102/bin/nvcc
NVCCFLAGS = -O3 -gencode arch=compute_35,code=sm_35
PHIGEMM_INTERNAL = 1
PHIGEMM_SYMBOLS = 1
MAGMA_INTERNAL = 0
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
espresso-5.1/install/configure.msg.in 0000644 0001750 0001750 00000001510 12341373034 016043 0 ustar mba mba --------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...). This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.
The following libraries have been found:
@blas_line@
@lapack_line@
@scalapack_line@
@fft_line@
@mpi_line@
@mass_line@
Please check if this is what you expect.
If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
./configure LIBDIRS="list of directories, separated by spaces"
@parallel_report@
For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
espresso-5.1/install/Make.CRAY-XK7.WITHOUT_GPU 0000644 0001750 0001750 00000015520 12341373034 016574 0 ustar mba mba # make.sys. Edited by Filippo Spiga (filippo.spiga@quantum-espresso.org)
# based on ORNL OCLF CRAY XK7 TITAN (March 22nd, 2014)
#
# First run
# $ ./configure --enable-parallel --enable-openmp --with-scalapack ARCH=crayxt
#
# then replace the make.sys
#
# Modules:
#
# Currently Loaded Modulefiles:
# 1) modules/3.2.6.7 10) gni-headers/2.1-1.0402.7541.1.5.gem 19) lbcd/2.1-1.0402.45245.1.2.gem 28) craype-interlagos
# 2) craype-network-gemini 11) xpmem/0.1-2.0402.45248.1.5.gem 20) nodehealth/5.1-1.0402.45895.3.76.gem 29) eswrap/1.0.15
# 3) xt-asyncpe/5.24 12) job/1.5.5-0.1_2.0402.45272.1.5.gem 21) pdsh/2.26-1.0402.45278.1.1.gem 30) torque/4.2.5-snap.201308291703
# 4) pgi/13.10.0 13) csa/3.0.0-1_2.0402.45268.1.90.gem 22) shared-root/1.0-1.0402.46893.3.17.gem 31) moab/7.1.3
# 5) cray-libsci/12.1.3 14) rca/1.0.0-2.0402.47290.7.1.gem 23) switch/1.0-1.0402.45840.2.63.gem 32) lustredu/1.3
# 6) udreg/2.3.2-1.0402.7546.1.5.gem 15) audit/1.0.0-1.0402.45273.1.86.gem 24) xe-sysroot/4.2.34 33) DefApps
# 7) ugni/5.0-1.0402.7551.1.10.gem 16) ccm/2.2.0-1.0402.46086.4.120 25) atp/1.7.1 34) site-aprun/1.0
# 8) pmi/5.0.1-1.0000.9799.94.9.gem 17) configuration/1.0-1.0402.45284.1.2.gem 26) PrgEnv-pgi/4.2.34 35) aprun-usage/1.0
# 9) dmapp/4.0.1-1.0402.7784.4.1.gem 18) hosts/1.0-1.0402.45251.1.86.gem 27) cray-mpich/6.2.0 36) altd/1.0
#
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90 .cu
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# CUDA files
.cu.o:
$(NVCC) $(NVCCFLAGS) -I../../include $(IFLAGS) $(DFLAGS) -c $<
# topdir for linking espresso libs with plugins
TOPDIR = /ccs/home/spigafi/espresso/GPU/../
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# You may use this instead of tweaking DFLAGS and FDFLAGS
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__PGI -D__IOTK_SAFEST -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP $(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I$(MPICH_DIR)/include -I../include
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = pgf90
#F90 = pgf90
CC = pgcc
F77 = pgf77
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = -O3 -Mcache_align -r8 -Mpreprocess -mp=nonuma $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O3 -r8 -mp=nonuma
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -Mnomain
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = pgf90
LDFLAGS = -v -mp=nonuma
LD_LIBS = $(MPICH_DIR)/lib/libmpich_pgi.so
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = /opt/cray/libsci/12.0.00/pgi/119/interlagos/lib/libsci_pgi_mp.a
BLAS_LIBS_SWITCH = external
# OpenBLAS is used to exploit multi-core CPU if a multi-threaded BLAS
# is not used or installed in the system (i.e. MKL is missing)
OPENBLAS_INTERNAL = 0
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
# CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)
CBLAS_ENABLED = 0
LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external
#ELPA_LIBS_SWITCH = enabled
#SCALAPACK_LIBS = $(TOPDIR)/ELPA/libelpa.a
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS =
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
espresso-5.1/install/EnvVarUpdate.nsh 0000644 0001750 0001750 00000024610 12341373034 016031 0 ustar mba mba /**
* EnvVarUpdate.nsh
* : Environmental Variables: append, prepend, and remove entries
*
* WARNING: If you use StrFunc.nsh header then include it before this file
* with all required definitions. This is to avoid conflicts
*
* Usage:
* ${EnvVarUpdate} "ResultVar" "EnvVarName" "Action" "RegLoc" "PathString"
*
* Credits:
* Version 1.0
* * Cal Turney (turnec2)
* * Amir Szekely (KiCHiK) and e-circ for developing the forerunners of this
* function: AddToPath, un.RemoveFromPath, AddToEnvVar, un.RemoveFromEnvVar,
* WriteEnvStr, and un.DeleteEnvStr
* * Diego Pedroso (deguix) for StrTok
* * Kevin English (kenglish_hi) for StrContains
* * Hendri Adriaens (Smile2Me), Diego Pedroso (deguix), and Dan Fuhry
* (dandaman32) for StrReplace
*
* Version 1.1 (compatibility with StrFunc.nsh)
* * techtonik
*
* http://nsis.sourceforge.net/Environmental_Variables:_append%2C_prepend%2C_and_remove_entries
*
*/
!ifndef ENVVARUPDATE_FUNCTION
!define ENVVARUPDATE_FUNCTION
!verbose push
!verbose 3
!include "LogicLib.nsh"
!include "WinMessages.NSH"
!include "StrFunc.nsh"
; ---- Fix for conflict if StrFunc.nsh is already includes in main file -----------------------
!macro _IncludeStrFunction StrFuncName
!ifndef ${StrFuncName}_INCLUDED
${${StrFuncName}}
!endif
!ifndef Un${StrFuncName}_INCLUDED
${Un${StrFuncName}}
!endif
!define un.${StrFuncName} "${Un${StrFuncName}}"
!macroend
!insertmacro _IncludeStrFunction StrTok
!insertmacro _IncludeStrFunction StrStr
!insertmacro _IncludeStrFunction StrRep
; ---------------------------------- Macro Definitions ----------------------------------------
!macro _EnvVarUpdateConstructor ResultVar EnvVarName Action Regloc PathString
Push "${EnvVarName}"
Push "${Action}"
Push "${RegLoc}"
Push "${PathString}"
Call EnvVarUpdate
Pop "${ResultVar}"
!macroend
!define EnvVarUpdate '!insertmacro "_EnvVarUpdateConstructor"'
!macro _unEnvVarUpdateConstructor ResultVar EnvVarName Action Regloc PathString
Push "${EnvVarName}"
Push "${Action}"
Push "${RegLoc}"
Push "${PathString}"
Call un.EnvVarUpdate
Pop "${ResultVar}"
!macroend
!define un.EnvVarUpdate '!insertmacro "_unEnvVarUpdateConstructor"'
; ---------------------------------- Macro Definitions end-------------------------------------
;----------------------------------- EnvVarUpdate start----------------------------------------
!define hklm_all_users 'HKLM "SYSTEM\CurrentControlSet\Control\Session Manager\Environment"'
!define hkcu_current_user 'HKCU "Environment"'
!macro EnvVarUpdate UN
Function ${UN}EnvVarUpdate
Push $0
Exch 4
Exch $1
Exch 3
Exch $2
Exch 2
Exch $3
Exch
Exch $4
Push $5
Push $6
Push $7
Push $8
Push $9
Push $R0
/* After this point:
-------------------------
$0 = ResultVar (returned)
$1 = EnvVarName (input)
$2 = Action (input)
$3 = RegLoc (input)
$4 = PathString (input)
$5 = Orig EnvVar (read from registry)
$6 = Len of $0 (temp)
$7 = tempstr1 (temp)
$8 = Entry counter (temp)
$9 = tempstr2 (temp)
$R0 = tempChar (temp) */
; Step 1: Read contents of EnvVarName from RegLoc
;
; Check for empty EnvVarName
${If} $1 == ""
SetErrors
DetailPrint "ERROR: EnvVarName is blank"
Goto EnvVarUpdate_Restore_Vars
${EndIf}
; Check for valid Action
${If} $2 != "A"
${AndIf} $2 != "P"
${AndIf} $2 != "R"
SetErrors
DetailPrint "ERROR: Invalid Action - must be A, P, or R"
Goto EnvVarUpdate_Restore_Vars
${EndIf}
${If} $3 == HKLM
ReadRegStr $5 ${hklm_all_users} $1 ; Get EnvVarName from all users into $5
${ElseIf} $3 == HKCU
ReadRegStr $5 ${hkcu_current_user} $1 ; Read EnvVarName from current user into $5
${Else}
SetErrors
DetailPrint 'ERROR: Action is [$3] but must be "HKLM" or HKCU"'
Goto EnvVarUpdate_Restore_Vars
${EndIf}
; Check for empty PathString
${If} $4 == ""
SetErrors
DetailPrint "ERROR: PathString is blank"
Goto EnvVarUpdate_Restore_Vars
${EndIf}
; Make sure we've got some work to do
${If} $5 == ""
${AndIf} $2 == "R"
SetErrors
DetailPrint "$1 is empty - Nothing to remove"
Goto EnvVarUpdate_Restore_Vars
${EndIf}
; Step 2: Scrub EnvVar
;
StrCpy $0 $5 ; Copy the contents to $0
; Remove spaces around semicolons (NOTE: spaces before the 1st entry or
; after the last one are not removed here but instead in Step 3)
${If} $0 != "" ; If EnvVar is not empty ...
${Do}
${${UN}StrStr} $7 $0 " ;"
${If} $7 == ""
${ExitDo}
${EndIf}
${${UN}StrRep} $0 $0 " ;" ";" ; Remove ';'
${Loop}
${Do}
${${UN}StrStr} $7 $0 "; "
${If} $7 == ""
${ExitDo}
${EndIf}
${${UN}StrRep} $0 $0 "; " ";" ; Remove ';'
${Loop}
${Do}
${${UN}StrStr} $7 $0 ";;"
${If} $7 == ""
${ExitDo}
${EndIf}
${${UN}StrRep} $0 $0 ";;" ";"
${Loop}
; Remove a leading or trailing semicolon from EnvVar
StrCpy $7 $0 1 0
${If} $7 == ";"
StrCpy $0 $0 "" 1 ; Change ';' to ''
${EndIf}
StrLen $6 $0
IntOp $6 $6 - 1
StrCpy $7 $0 1 $6
${If} $7 == ";"
StrCpy $0 $0 $6 ; Change ';' to ''
${EndIf}
; DetailPrint "Scrubbed $1: [$0]" ; Uncomment to debug
${EndIf}
/* Step 3. Remove all instances of the target path/string (even if "A" or "P")
$6 = bool flag (1 = found and removed PathString)
$7 = a string (e.g. path) delimited by semicolon(s)
$8 = entry counter starting at 0
$9 = copy of $0
$R0 = tempChar */
${If} $5 != "" ; If EnvVar is not empty ...
StrCpy $9 $0
StrCpy $0 ""
StrCpy $8 0
StrCpy $6 0
${Do}
${${UN}StrTok} $7 $9 ";" $8 "0" ; $7 = next entry, $8 = entry counter
${If} $7 == "" ; If we've run out of entries,
${ExitDo} ; were done
${EndIf} ;
; Remove leading and trailing spaces from this entry (critical step for Action=Remove)
${Do}
StrCpy $R0 $7 1
${If} $R0 != " "
${ExitDo}
${EndIf}
StrCpy $7 $7 "" 1 ; Remove leading space
${Loop}
${Do}
StrCpy $R0 $7 1 -1
${If} $R0 != " "
${ExitDo}
${EndIf}
StrCpy $7 $7 -1 ; Remove trailing space
${Loop}
${If} $7 == $4 ; If string matches, remove it by not appending it
StrCpy $6 1 ; Set 'found' flag
${ElseIf} $7 != $4 ; If string does NOT match
${AndIf} $0 == "" ; and the 1st string being added to $0,
StrCpy $0 $7 ; copy it to $0 without a prepended semicolon
${ElseIf} $7 != $4 ; If string does NOT match
${AndIf} $0 != "" ; and this is NOT the 1st string to be added to $0,
StrCpy $0 $0;$7 ; append path to $0 with a prepended semicolon
${EndIf} ;
IntOp $8 $8 + 1 ; Bump counter
${Loop} ; Check for duplicates until we run out of paths
${EndIf}
; Step 4: Perform the requested Action
;
${If} $2 != "R" ; If Append or Prepend
${If} $6 == 1 ; And if we found the target
DetailPrint "Target is already present in $1. It will be removed and"
${EndIf}
${If} $0 == "" ; If EnvVar is (now) empty
StrCpy $0 $4 ; just copy PathString to EnvVar
${If} $6 == 0 ; If found flag is either 0
${OrIf} $6 == "" ; or blank (if EnvVarName is empty)
DetailPrint "$1 was empty and has been updated with the target"
${EndIf}
${ElseIf} $2 == "A" ; If Append (and EnvVar is not empty),
StrCpy $0 $0;$4 ; append PathString
${If} $6 == 1
DetailPrint "appended to $1"
${Else}
DetailPrint "Target was appended to $1"
${EndIf}
${Else} ; If Prepend (and EnvVar is not empty),
StrCpy $0 $4;$0 ; prepend PathString
${If} $6 == 1
DetailPrint "prepended to $1"
${Else}
DetailPrint "Target was prepended to $1"
${EndIf}
${EndIf}
${Else} ; If Action = Remove
${If} $6 == 1 ; and we found the target
DetailPrint "Target was found and removed from $1"
${Else}
DetailPrint "Target was NOT found in $1 (nothing to remove)"
${EndIf}
${If} $0 == ""
DetailPrint "$1 is now empty"
${EndIf}
${EndIf}
; Step 5: Update the registry at RegLoc with the updated EnvVar and announce the change
;
ClearErrors
${If} $3 == HKLM
WriteRegExpandStr ${hklm_all_users} $1 $0 ; Write it in all users section
${ElseIf} $3 == HKCU
WriteRegExpandStr ${hkcu_current_user} $1 $0 ; Write it to current user section
${EndIf}
IfErrors 0 +4
MessageBox MB_OK|MB_ICONEXCLAMATION "Could not write updated $1 to $3"
DetailPrint "Could not write updated $1 to $3"
Goto EnvVarUpdate_Restore_Vars
; "Export" our change
SendMessage ${HWND_BROADCAST} ${WM_WININICHANGE} 0 "STR:Environment" /TIMEOUT=5000
EnvVarUpdate_Restore_Vars:
;
; Restore the user's variables and return ResultVar
Pop $R0
Pop $9
Pop $8
Pop $7
Pop $6
Pop $5
Pop $4
Pop $3
Pop $2
Pop $1
Push $0 ; Push my $0 (ResultVar)
Exch
Pop $0 ; Restore his $0
FunctionEnd
!macroend ; EnvVarUpdate UN
!insertmacro EnvVarUpdate ""
!insertmacro EnvVarUpdate "un."
;----------------------------------- EnvVarUpdate end----------------------------------------
!verbose pop
!endif
espresso-5.1/install/configure.ac 0000644 0001750 0001750 00000227163 12341373034 015251 0 ustar mba mba AC_INIT(ESPRESSO, 5.1.svn, , espresso)
# ----------------------------
# Non-standard precious variables
# ----------------------------
AC_ARG_VAR(EXTLIB_FLAGS, This variable controls the flags passed to internal BLAS and LAPACK libraries)
# -----------------------------
# options
# -----------------------------
AC_ARG_ENABLE(parallel,
[AS_HELP_STRING([--enable-parallel],
[compile for parallel execution if possible (default: yes)])],
[set_use_parallel=1
if test "$enableval" = "yes" ; then
use_parallel=1
else
use_parallel=0
fi],
[set_use_parallel=0 use_parallel=1])
AC_ARG_ENABLE(openmp,
[AS_HELP_STRING([--enable-openmp],
[compile for openmp execution if possible (default: no)])],
[if test "$enableval" = "yes" ; then
use_openmp=1
else
use_openmp=0
fi],
[use_openmp=0])
# debug flags are implemented only for a few cases
AC_ARG_ENABLE(debug,
[AS_HELP_STRING([--enable-debug],
[compile Fortran with debug flags (default: no)])],
[if test "$enableval" = "yes" ; then
use_debug=1
else
use_debug=0
fi],
[use_debug=0])
# shared library flags are implemented only for a few (untested) cases
AC_ARG_ENABLE(shared,
[AS_HELP_STRING([--enable-shared],
[use shared libraries if available (default: yes)])],
[if test "$enableval" = "yes" ; then
use_shared=1
else
use_shared=0
fi],
[use_shared=1])
# the C-to-Fortran wrapper check may cause trouble on some machines
AC_ARG_ENABLE(wrappers,
[AS_HELP_STRING([--disable-wrappers],
[disable C to fortran wrapper check (default: enabled)])],
[if test "$enableval" = "yes" ; then
check_wrappers=1
else
check_wrappers=0
fi],
[check_wrappers=1])
AC_ARG_ENABLE(signals,
[AS_HELP_STRING([--enable-signals],
[enable signal trapping (default: no)])],
[if test "$enableval" = "yes" ; then
use_signals=1
else
use_signals=0
fi],
[use_signals=0])
# -----------------------------
# packages
# ----------------------------
AC_ARG_WITH(scalapack,
[AS_HELP_STRING([--with-scalapack],
[(yes|no|intel) Use scalapack if available. Set to "intel" to use Intel MPI and blacs (default: use openMPI)])],
[if test "$withval" = "yes" ; then
with_scalapack=1
elif test "$withval" = "intel" ; then
with_scalapack=2
elif test "$withval" = "no" ; then
with_scalapack=0
fi],
[with_scalapack=1])
AC_ARG_WITH(elpa,
[AS_HELP_STRING([--with-elpa],
[(yes|no|) Use ELPA. Self-compile or a can be specified (default: no)])],
[if test "$withval" = "yes" ; then
with_elpa=1
elif test "$withval" = "no" ; then
with_elpa=0
else
with_elpa=2
with_elpa_path="$withval"
fi],
[with_elpa=0])
AC_ARG_WITH(internal-blas,
[AS_HELP_STRING([--with-internal-blas],
[compile with internal blas (default: no)])],
[if test "$withval" = "yes" ; then
use_internal_blas=1
else
use_internal_blas=0
fi],
[use_internal_blas=0])
AC_ARG_WITH(internal-lapack,
[AS_HELP_STRING([--with-internal-lapack],
[compile with internal lapack (default: no)])],
[if test "$withval" = "yes" ; then
use_internal_lapack=1
else
use_internal_lapack=0
fi],
[use_internal_lapack=0])
# -----------------------------
# more options
# ----------------------------
AC_ARG_ENABLE(environment,
[AS_HELP_STRING([--enable-environment],
[compile solvent-related stuff (default: no)])],
[if test "$enableval" = "yes" ; then
enable_environment=1
else
enable_environment=0
fi],
[enable_environment=0])
# store variables from the environment, if set (may be or not be set)
# If set, they take precedence over configure internal choice.
# Flags and libraries are accepted without further testing;
# compilers are tested. Specify compiler name only, not the full path
# (i.e. F90=/usr/local/bin/f90 may not work, use F90=f90)
topdir=$TOPDIR # current directory
arch=$ARCH # see below for recognized architectures
env_cc=$CC # C compiler (must be in the execution path)
cpp=$CPP # C preprocessor (as above)
cflags=$CFLAGS # Flags for C compiler
cppflags=$CPPFLAGS # Flags for C preprocessor
dflags=$DFLAGS # Fortran file preprocessing options, e.g. -D__DEFINE_THIS
iflags=$IFLAGS # Location of include files - shouldn't be needed
f77=$F77 # Fortran 77 serial compiler (must be in execution path)
f90=$F90 # Fortran 90 serial compiler (must be in execution path)
mpif90=$MPIF90 # Fortran 90 parallel compiler (must be in execution path)
fflags=$FFLAGS # Flags for Fortran 77 and 90 compilers
fflags_nomain=$FFLAGS_NOMAIN # Flags for linking Fortran sources with main in a different language
fflags_noopt=$FFLAGS_NOOPT # as FFLAGS With optimization disabled
f90flags=$F90FLAGS # Flags for Fortran 90 compiler only
ld=$LD # Loader (must be in the execution path)
ldflags=$LDFLAGS # Flags for loader
ld_libs=$LD_LIBS # Additional libraries
blas_libs=$BLAS_LIBS # blas library - specify e.g. /my/blas/lib/libmyblas.a
# or -L/my/blas/lib -lmyblas
lapack_libs=$LAPACK_LIBS # lapack library, similar to above
fft_libs=$FFT_LIBS # FFT libraries - may depend upon DFLAGS
mpi_libs=$MPI_LIBS # MPI libraries - shouldn't be needed
mass_libs=$MASS_LIBS # MASS libraries (IBM only)
libdirs=$LIBDIRS # Where to look for libraries (e.g. /my/blas/lib)
scalapack_libs=$SCALAPACK_LIBS # scalapack libs
scalapack_dir=$SCALAPACK_LIB # Where to look for scalapack libs
blacs_dir=$BLACS_LIB # Where to look for libblacs.a
ar=$AR # ar (shouldn't be needed)
arflags=$ARFLAGS # Flags for ar (as above)
extlib_flags=$EXTLIB_FLAGS # Flags for internal copies of lapack and blas
# configure for current directory by default
if test "$topdir" = "" ; then topdir="`pwd`" ; fi
# check system type (no cross-compilation for now)
AC_CANONICAL_BUILD
# many HPC systems are configured so that running parallel programs
# interactively is disabled: on those systems, AC_PROG_FC / _F77 / _CC
# would fail because they can't run the compiled executables.
# to work around that, let's pretend we are cross-compiling even if we aren't
# !!! this relies on undocumented Autoconf behavior !!!
# This is used to distinguish between true and fake cross compilation
# (only on NEC SX8 actually)
if test "$host" != "" ; then ranlib=echo; fi
cross_compiling=yes
if test "$host" = "" ; then host=$build; fi
# identify host architecture
if test "$arch" = ""
then
case $host in
ia64-*-linux-gnu ) arch=ia64 ;;
x86_64-*-linux-gnu ) arch=x86_64 ;;
arm-*linux* ) arch=arm ;;
*-pc-linux-gnu ) arch=ia32 ;;
*-ibm-aix* ) arch=aix ;;
sparc-sun-* ) arch=sparc ;;
i386-pc-solaris* ) arch=solaris;;
i*86-apple-darwin* ) arch=mac686 ;;
*-pc-cygwin ) arch=cygwin ;;
sx*-nec* ) arch=necsx ;;
powerpc64-*-linux-gnu ) arch=ppc64 ;;
*-*-mingw32 ) arch=mingw32;;
*-*-mingw64 ) arch=mingw64;;
* ) AC_MSG_WARN(Unrecognized build architecture)
;;
esac
# workaround for Cray-XT machines
test -d /proc/cray_xt && arch=crayxt
# workaround for IBM BG machines
test -d /bgsys && arch=ppc64-bg
test -f /bgsys/drivers/ppcfloor/bin/runjob && arch=ppc64-bgq
fi
echo detected architecture... $arch
# candidate archiver and archiver flags
try_ar="ar"
try_arflags="ruv"
try_iflags="-I../include"
# candidate fortran compilers good for all cases
try_mpif90="mpif90"
try_f90="gfortran g95 f90"
# add all needed -D options to try_dflags
try_dflags=""
# candidate compilers and flags based on architecture
case $arch in
ia32 | ia64 | x86_64 )
try_f90="ifort pgf90 pathf95 sunf95 openf95 $try_f90"
;;
arm )
try_f90="$try_f90"
;;
solaris )
try_f90="sunf95 $try_f90"
;;
aix )
try_mpif90="mpxlf90_r mpxlf90"
try_f90="xlf90_r xlf90 $try_f90"
try_arflags="-X64 ruv"
try_dflags="-D__AIX -D__XLF"
;;
crayxt* )
try_f90="ftn"
try_mpif90="ftn"
;;
mac686 | cygwin )
try_f90="ifort $try_f90"
;;
mingw* )
ld="$F90"
# this is set for C/C++, but we need it for Fortran, too.
try_dflags="-D_WIN32"
;;
necsx )
sxopt=`echo $host|awk '{print substr($1,1,3)}'`
echo $sxopt $host
try_mpif90="sxmpif90"
try_f90="sxf90"
try_ar="sxar"
try_arflags="rv"
try_dflags='-D__SX6 '
use_fft_asl=0
use_fft_mathkeisan=1
use_fft_para=0
# default for Nec: no parallel unless explicitly required
if test "$set_use_parallel" -ne 1 ; then use_parallel=0 ; fi
if test "$use_parallel" -eq 1 ; then use_fft_para=1 ; fi
try_dflags_fft_asl='-DASL'
try_dflags_fft_mathkeisan=' '
try_dflags_fft_para='-D__USE_3D_FFT'
;;
ppc64 )
try_mpif90="mpxlf90_r mpf90_r mpif90"
try_f90="xlf90_r $try_f90"
try_dflags="-D__XLF"
try_arflags="ruv"
;;
# PowerPC MareNostrum
ppc64-mn )
try_f90="xlf90_r"
try_dflags="-D__XLF"
try_arflags="ruv"
;;
# IBM BlueGene
ppc64-bg | ppc64-bgq )
if test "$use_openmp" -eq 0 ; then
try_mpif90="mpixlf90"
try_f90="bgxlf90"
else
try_mpif90="mpixlf90_r"
# Executable paths are usually consistent across several
# IBM BG/P BG/Q machine deployed
ld="/bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r"
try_f90="bgxlf90_r"
fi
try_arflags="ruv"
try_dflags="-D__XLF"
;;
* )
AC_MSG_WARN($arch : unsupported architecture?)
;;
esac
if test "$enable_environment" -eq 1 ;
then
try_dflags="$try_dflags -D__ENVIRONMENT"
fi
# check serial Fortran 90 compiler. This must be done before performing
# the check for the parallel compiler (section below) because option
# --disable-parallel will do very strange things otherwise. The reason
# seems to be that autoconf does not repeat all tests for the second
# occurrence of AC_PROG_FC. So the first occurrence is the one that
# must always be performed, the second is optional. PG & CC sep.2006
# use F90 if set
if test "$f90" = "" ; then f90="$try_f90" ; fi
AC_PROG_FC($f90)
f90=$FC
AC_FC_SRCEXT(f90)
# check parallel Fortran 90 compiler
if test "$use_parallel" -eq 0 ;
then
mpif90=$f90
else
# clear cached values (not sure when and why this is needed)
unset FC ac_cv_prog_ac_ct_FC ac_cv_fc_compiler_gnu ac_cv_prog_fc_g
if test "$mpif90" = "" ; then
mpif90="$try_mpif90 $f90"
AC_PROG_FC($mpif90)
else
AC_PROG_FC($mpif90)
# this avoids that an empty MPIF90 field is produced if the corresponding
# environment variable MPIF90 does not contain an acceptable compiler
if test "$FC" = "" ; then
AC_MSG_WARN([MPIF90 not found: using MPIF90 anyway])
FC=$MPIF90
fi
fi
mpif90=$FC
fi
# check which compiler does mpif90 wrap
case "$arch" in
ia32 | ia64 | x86_64 | mac686 )
echo $ECHO_N "checking version of $mpif90... $ECHO_C"
ifort_version=`$mpif90 -V 2>&1 | grep "Intel(R)"`
sunf95_version=`$mpif90 -V 2>&1 | grep "Sun Fortran"`
openf95_version=`$mpif90 -V 2>&1 | grep "^Open64"`
pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"`
g95_version=`$mpif90 -v 2>&1 | grep "g95"`
eko_version=`$mpif90 -v 2>&1 | grep "EKOPath"` # obsolescent
pathf95_version=`$mpif90 -v 2>&1 | grep "PathScale(TM)"`
gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
#
if test "$ifort_version" != ""
then
version=`$mpif90 -V 2>&1 | grep Version |
sed 's/.*Version//' | awk '{print $1}'`
ifort_version=`echo $version | sed 's/\..*//'`
echo "${ECHO_T}ifort $version"
f90_in_mpif90="ifort"
if test "$ifort_version" -gt 8; then
# flags for MKL - ifort 9 and later
MKL_LIBS=""
if test "$ifort_version" -gt 9; then
MKL_FLAGS="-static-intel"
else
MKL_FLAGS="-i-static"
fi
else
# flags for MKL - ifort 8 and earlier, obsolescent
MKL_LIBS="-lguide -lpthread"
MKL_FLAGS=""
fi
elif test "$sunf95_version" != ""
then
version=`echo $sunf95_version | awk '{print $5}'`
echo "${ECHO_T}sunf95 $version"
f90_in_mpif90="sunf95"
elif test "$openf95_version" != ""
then
version=`echo $openf95_version | awk '{print $5}'`
echo "${ECHO_T}openf95 $version"
f90_in_mpif90="openf95"
elif test "$pgf_version" != ""
then
version=`echo $pgf_version | awk '{print $2}'`
echo "${ECHO_T}pgf90 $version"
f90_in_mpif90="pgf90"
elif test "$eko_version" != ""
then
# obsolescent
version=`echo $eko_version | awk '{print $6}'`
echo "${ECHO_T}pathf95 $version"
f90_in_mpif90="pathf95"
elif test "$g95_version" != ""
then
version=`echo $g95_version | awk '{print $3}'`
echo "${ECHO_T}g95 $version"
f90_in_mpif90="g95"
elif test "$pathf95_version" != ""
then
version=`echo $pathf95_version | awk '{print $5}'`
echo "${ECHO_T}pathf95 $version"
f90_in_mpif90="pathf95"
elif test "$gfortran_version" != ""
then
version=`echo $gfortran_version | awk '{print $3}'`
echo "${ECHO_T}gfortran $version"
f90_in_mpif90="gfortran"
else
echo "${ECHO_T}unknown, assuming gfortran"
f90_in_mpif90="gfortran"
fi
# check if serial and parallel compiler are the same
if test "$f90" != "$f90_in_mpif90"; then
AC_MSG_WARN([parallel compiler $mpif90 uses $f90_in_mpif90, but serial compiler $f90 was detected])
AC_MSG_WARN([assuming F90=$f90_in_mpif90, discarding $f90])
fi
f90=$f90_in_mpif90
;;
esac
echo setting F90... $f90
echo setting MPIF90... $mpif90
case "$f90" in
f90 | fc | ftn )
echo $ECHO_N "checking version wrapped by $f90 command... $ECHO_C"
if $f90 -V 2>&1 | grep -q "Intel(R)" ; then
f90_version=ifort
elif $f90 -V 2>&1 | grep -q "Sun Fortran" ; then
f90_version=sunf95
elif $f90 -V 2>&1 | grep -q "^Open64" ; then
f90_version=openf95
elif $f90 -V 2>&1 | grep -q "^pgf" ; then
f90_version=pgf
elif $f90 -v 2>&1 | grep -q "EKOPath" ; then # obsolescent
f90_version=pathf95
elif $f90 -v 2>&1 | grep -q "g95" ; then
f90_version=g95
elif $f90 -version 2>&1 | grep -q "PathScale(TM)" ; then
f90_version=pathf95
elif $f90 -v 2>&1 | grep -q "gcc version" ; then
f90_version=gfortran
elif $f90 -V 2>&1 | grep -q "Cray Fortran" ; then
f90_version=crayftn
else
echo $ECHO_N "unknown, leaving as... $ECHO_C"
f90_version=$f90
fi
echo $f90_version
;;
* )
f90_version=$f90
;;
esac
# candidate C and f77 compilers good for all cases
try_cc="cc gcc"
try_f77="$f90"
case "$arch:$f90_version" in
*:ifort* )
try_cc="icc ecc $try_cc"
;;
*:pgf90 )
try_cc="pgcc $try_cc"
try_f77="pgf77 $f90"
;;
*:pathf95 )
try_cc="pathcc $try_cc"
;;
*:sunf95 )
try_cc="suncc $try_cc"
;;
*:openf95 )
try_cc="opencc $try_cc"
;;
aix:*xlf*_r )
try_cc="xlc_r $try_cc"
try_f77="xlf_r $f90"
;;
aix:*xlf* )
try_cc="xlc $try_cc"
try_f77="xlf $f90"
;;
sparc:* | solaris:sunf95 )
try_f77="f77 $f90"
;;
cray*:* )
try_cc="cc"
;;
necsx:* )
try_cc="sxcc"
;;
ppc64-bg*:*xlf90_r )
try_cc="bgxlc_r"
try_f77="bgxlf_r"
;;
ppc64-bg*:*xlf90 )
try_cc="bgxlc"
try_f77="bgxlf"
;;
ppc64:*xlf* | ppc64-mn:*xlf* )
try_cc="xlc_r $try_cc"
try_f77="xlf_r $f90"
;;
esac
# check serial C compiler
if test "$env_cc" = "" ; then cc="$try_cc" ; else cc="$env_cc"; fi
AC_PROG_CC($cc)
cc=$CC
echo setting CC... $cc
# check size of pointers to int - needed to decide the size of integer
# arrays in fortran holding C pointers for FFTW
AC_CHECK_SIZEOF([int *])
SIZEOF_INT_P=$ac_cv_sizeof_int_p
AC_SUBST(SIZEOF_INT_P)
AC_CONFIG_FILES([include/fft_defs.h:include/fft_defs.h.in])
# check if the structure mallinfo is present in malloc.h
AC_CHECK_HEADER(malloc.h,have_malloc_h=1,have_malloc_h=0, )
if test "$have_malloc_h" -ne 0
then
AC_CHECK_MEMBER([struct mallinfo.arena],
[AC_DEFINE(HAVE_MALLINFO)],
,
[#include ])
fi
# check serial Fortran 77 compiler (use F77 if it was set)
if test "$f77" = "" ; then f77="$try_f77" ; fi
AC_PROG_F77($f77)
f77=$F77
echo setting F77... $f77
# check Fortran compiler flags
# have_cpp=0: use external C preprocessing for fortran code
# have_cpp=1: use C-like preprocessing in fortran compiler
have_cpp=1
xlf_flags=0
echo using F90... $f90
case "$arch:$f90_version" in
ia32:ifort* | ia64:ifort* | x86_64:ifort* | mac686:ifort* | crayxt*:ifort* )
try_fflags="-O2 -assume byterecl -g -traceback -par-report0 -vec-report0"
if test "$use_debug" -eq 1; then
try_fflags="$try_fflags -fpe0 -CB"
fi
try_fflags_nomain="-nofor_main"
try_fflags_openmp="-openmp"
try_f90flags="\$(FFLAGS) -nomodule"
try_fflags_noopt="-O0 -assume byterecl -g -traceback"
try_ldflags=""
try_ldflags_static="-static"
try_ldflags_openmp="-openmp"
try_dflags="$try_dflags -D__INTEL"
pre_fdflags="-fpp "
;;
ia32:pgf* | ia64:pgf* | x86_64:pgf* )
try_fflags_nomain="-Mnomain"
try_fflags="-fast -r8"
try_fflags_openmp="-mp"
try_f90flags="-fast -r8 -Mcache_align"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_openmp="-mp"
try_ldflags_static="-Bstatic"
try_dflags="$try_dflags -D__PGI"
have_cpp=0
;;
ia32:path* | ia64:path* | x86_64:path* )
try_fflags="-march=auto -O2"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_static="-static"
have_cpp=0
;;
*:g95 )
if test "$use_debug" -eq 1; then
try_fflags="-O3 -g -freal=nan -finteger=12345678 -flogical=none -cpp"
else
try_fflags="-O3 -cpp"
fi
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0 -cpp"
try_ldflags=""
try_ldflags_static="-static"
;;
*:*gfortran )
if test "$use_debug" -eq 1; then
try_fflags="-O3 -g -Wall -fbounds-check -frange-check"
else
try_fflags="-O3 -g"
fi
try_fflags_openmp="-fopenmp"
try_f90flags="\$(FFLAGS) -x f95-cpp-input"
try_fflags_noopt="-O0 -g"
try_ldflags="-g -pthread"
try_ldflags_openmp="-fopenmp"
try_dflags="$try_dflags -D__GFORTRAN -D__STD_F95"
try_ldflags_static="-static"
;;
*:sunf95 )
try_fflags="-O4"
try_fflags_openmp="-openmp"
try_f90flags="\$(FFLAGS) -fpp"
try_fflags_noopt="-O0"
try_ldflags="-fast"
try_ldflags_static="-Bstatic"
imod="-M"
;;
*:openf95 )
try_fflags="-O3"
try_f90flags="\$(FFLAGS) -ftpp"
try_fflags_noopt="-O0"
try_ldflags=""
imod="-I"
;;
aix:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-q64 -qalias=noaryovrlp -g -C \
-qarch=auto -qtune=auto -qdpc -Q -qalias=nointptr"
else
try_fflags="-q64 -qalias=noaryovrlp -O3 -qstrict \
-qarch=auto -qtune=auto -qdpc -Q -qalias=nointptr"
fi
try_fflags_openmp="-qsmp=omp"
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90 -qfree=f90"
try_fflags_noopt="-q64 -O0"
try_ldflags="-q64"
try_ldflags_openmp="-qsmp=omp"
# try_ldflags_static="-bstatic"
pre_fdflags="-WF,"
xlf_flags=1
;;
solaris:sunf95 )
try_fflags="-fast -O2 -fpp"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0 "
try_ldflags=""
imod="-M"
;;
sparc:f90 )
try_fflags="-fast -O1 -nodepend -xvector=no -xchip=ultra3 \
-xarch=v8plusb -xlic_lib=sunperf"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0 -xlic_lib=sunperf"
try_ldflags=""
imod="-M"
have_cpp=0
;;
crayxt*:cray* )
try_fflags_nomain=""
#NOTE: by default OpenMP is always ON (see crayftn man page)
try_fflags_openmp="-homp"
try_fflags="-O2"
#NOTE: add '-rm' to get messages from crayftn about why
# optimizations have not been applied
try_f90flags="-O3,fp3 -f free"
try_fflags_noopt="-O0"
try_ldflags_openmp="-homp"
try_ldflags="-v"
try_ldflags_static="-static"
try_dflags="$try_dflags -D__CRAY"
have_cpp=0
;;
crayxt*:pgf* )
# see comment above for pgf*
try_fflags_nomain="-Mnomain"
try_fflags_openmp="-mp"
try_fflags="-O3 -r8"
try_f90flags="-fast -Mcache_align -r8 -Mpreprocess"
try_fflags_noopt="-O0"
try_ldflags_openmp="-mp"
try_ldflags="-v"
try_dflags="$try_dflags -D__PGI -D__IOTK_WORKAROUND1"
have_cpp=1
;;
crayxt*:pathf* )
try_fflags="-march=auto -O2 -cpp"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_static="-static"
have_cpp=1
;;
necsx:* )
try_fflags=' -float0 -Cvopt -eab -R5 -Wf,-Ncont,-A dbl4,-P nh,-ptr byte,-pvctl noifopt loopcnt=9999999 expand=12 fullmsg vwork=stack,-fusion,-O noif,-init stack=nan heap=nan'
try_f90flags=' -f2003 -float0 -Cvopt -eab -R5 -Wf,-Ncont,-A dbl4,-P nh,-ptr byte,-pvctl noifopt loopcnt=9999999 expand=12 fullmsg vwork=stack,-fusion,-O noif,-init stack=nan heap=nan'
try_f90flags="-$sxopt $try_f90flags"
try_fflags_noopt='-float0 '
try_f90flags_noopt='-f2003 -float0 -eab -R5 -C debug -Wf,-Ncont,-A dbl4,-P nh ,ptr byte,-init stack=nan heap=nan'
try_f90flags_noopt="$try_f90flags_noopt"
try_f90flags_inline='-f2003 -float0 -Cvopt -eab -R5 -pi noauto incdir exp=w0gauss -Wf,-Ncont,-A dbl4,-P nh,-ptr byte,-pvctl noifopt loopcnt=9999999 expand=12 fullmsg vwork=stack,-fusion,-O noif,-init stack=nan heap=nan'
try_f90flags_inline="$try_f90flags_inline"
try_ldflags_static='-P static'
try_ldflags='-Wl,-f zero'
try_ldflags="-p $try_ldflags"
pre_fdflags=""
;;
ppc64:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-g -C -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q"
else
try_fflags="-q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q"
fi
try_f90flags="\$(FFLAGS) -qfree=f90"
try_fflags_noopt="-q64 -qthreaded -O0"
try_ldflags="-q64 -qthreaded"
pre_fdflags="-WF,"
xlf_flags=1
;;
ppc64-mn:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-g -C -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
else
try_fflags="-O3 -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
fi
try_f90flags="\$(FFLAGS) -qfree=f90"
try_fflags_noopt="-O0 -q64"
try_ldflags=""
pre_fdflags="-WF,"
xlf_flags=1
;;
ppc64-bg:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-q32 -qalias=noaryovrlp:nointptr -g -C -qdpc=e"
else
try_fflags="-q32 -qalias=noaryovrlp:nointptr -O3 -qstrict -qdpc=e"
fi
try_fflags_openmp="-qsmp=omp -qthreaded"
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90"
try_fflags_noopt="-q32 -O0"
try_ldflags="-q32"
try_ldflags_openmp="-qsmp=omp -qthreaded"
pre_fdflags="-WF,"
xlf_flags=1
;;
ppc64-bgq:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-qalias=noaryovrlp:nointptr -g -C -qdpc=e"
else
try_fflags="-qalias=noaryovrlp:nointptr -O3 -qstrict -qdpc=e -qarch=qp -qtune=qp"
fi
try_fflags_openmp="-qsmp=noauto:omp -qtm -qthreaded"
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_openmp="-qstatic -qsmp=noauto:omp -qtm -qthreaded"
pre_fdflags="-WF,"
xlf_flags=1
;;
* )
# unknown, try these
try_fflags="-O1"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0"
try_ldflags=""
have_cpp=0
;;
esac
if test "$use_shared" -eq 0 ; then
try_ldflags="$try_ldflags $try_ldflags_static" ; fi
if test "$use_openmp" -eq 1 ; then
try_f90flags="$try_f90flags $try_fflags_openmp"
try_fflags="$try_fflags $try_fflags_openmp"
try_ldflags="$try_ldflags $try_ldflags_openmp"
fi
if test "$fflags" = "" ; then fflags=$try_fflags ; fi
if test "$f90flags" = "" ; then f90flags=$try_f90flags ; fi
if test "$fflags_noopt" = "" ; then fflags_noopt=$try_fflags_noopt ; fi
if test "$fflags_nomain" = "" ; then fflags_nomain=$try_fflags_nomain ; fi
echo setting FFLAGS... $fflags
echo setting F90FLAGS... $f90flags
echo setting FFLAGS_NOOPT... $fflags_noopt
if test "$fflags_nomain" != "" ; then echo setting FFLAGS_NOMAIN... $fflags_nomain ; fi
if test "$imod" = "" ; then imod="-I" ; fi
# tentative C and loader flags, good for many cases
try_cflags="-O3"
c_ldflags=""
try_cpp="cpp"
case "$arch:$cc" in
*:pgcc )
try_cflags="-fast"
;;
# pathcc -E seems to give problems when preprocessing iotk
#*:pathcc )
# try_cpp="pathcc -E"
# ;;
aix:xlc* | aix:cc )
try_cflags="-q64 -O2"
c_ldflags="-q64"
;;
*:suncc )
try_cflags="-fast -O"
;;
sparc:cc )
try_cflags="-fast -dalign -xchip=ultra3 -xarch=v8plusb \
-xlic_lib=sunperf"
try_cpp="fpp"
;;
crayxt*:cc )
# Actually we need something like is done for ftn to detect
# the proper compiler used (NdFilippo)
try_cflags="-O3"
;;
necsx:* )
#try_cflags="-D__SX6 \$(IFLAGS) \$(MODFLAGS)"
try_cflags=""
try_ar="sxar"
;;
ppc64-mn:* )
try_cflags="-O3 -q64"
;;
ppc64-bg:* )
try_cflags="-O3 -q32"
;;
ppc64-bgq:* )
try_cflags="-O3"
;;
ppc64:xlc*)
try_cflags="-O3 -q64 -qthreaded"
c_ldflags="-q64"
;;
esac
if test "$cflags" = "" ; then cflags=$try_cflags ; fi
echo setting CFLAGS... $cflags
# preprocessor - try cpp in all cases; the preprocessor returned by
# AC_PROG_CPP
# may sometimes refuse to preprocess fortran files
if test "$cpp" = "" ; then cpp=$try_cpp; fi
# if test "$cpp" = "" ; then cpp=$CPP; fi
echo setting CPP... $cpp
echo $ECHO_N "setting CPPFLAGS... $ECHO_C"
case $cpp in
cpp) try_cppflags="-P -C -traditional" ;;
fpp) try_cppflags="-P -C " ;;
*) try_cppflags="" ;;
esac
if test "$cppflags" = "" ; then cppflags=$try_cppflags ; fi
echo "${ECHO_T}$cppflags"
# linker and archiver
# note that from this point on, further additions to
# linker flags should be added to ldflags rather than try_ldflags
if test "$ld" = "" ; then ld="$mpif90" ; fi
if test "$ldflags" = "" ; then ldflags="$try_ldflags" ; fi
if test "$ar" = "" ; then ar="$try_ar" ; fi
if test "$arflags" = "" ; then arflags="$try_arflags" ; fi
echo setting LD... $ld
echo setting LDFLAGS... $ldflags
echo setting AR... $ar
echo setting ARFLAGS... $arflags
# compilation rules
AC_PROG_MAKE_SET
echo $ECHO_N "checking whether Fortran files must be preprocessed... $ECHO_C"
if test "$have_cpp" -ne 0
then
f90rule="\$(MPIF90) \$(F90FLAGS) -c \$<"
echo "${ECHO_T}no"
else
f90rule="\$(CPP) \$(CPPFLAGS) \$< -o \$*.F90 ; \\
\$(MPIF90) \$(F90FLAGS) -c \$*.F90 -o \$*.o"
echo "${ECHO_T}yes"
fi
# compilation flags for all subsequent tests
# remove all $(...) because at least one compiler doesn't like them
# but if f90flags contains $(FFLAGS), substitute it
test_cflags="`echo $cflags | sed 's/\$([[^)]]*)//g'`"
test_cppflags="$test_cflags"
if test "`echo $f90flags | grep '$(FFLAGS)'`" != ""
then
test_fflags="`echo $fflags $f90flags | sed 's/\$([[^)]]*)//g'`"
else
test_fflags="`echo $f90flags | sed 's/\$([[^)]]*)//g'`"
fi
test_ldflags="`echo $ldflags | sed 's/\$([[^)]]*)//g'`"
# find Fortran to C wrappers
if test "$check_wrappers" -ne 0; then
AC_F77_WRAPPERS
fi
AC_LANG_PUSH(Fortran 77)
F77=$f90 # use Fortran 90 actually
# Search for libraries
# Flags for needed libraries
have_blas=0
have_lapack=0
have_fft=0
have_mpi=0
have_scalapack=0
# Flags for machine-specific libraries
have_acml=0
have_atlas=0
have_essl=0
have_mkl=0
# check for blas
# supported vendor replacements:
# mkl and acml on Intel/AMD architectures
# essl on aix
# SUNperf on sparc
# atlas is used over blas if available
# internal version is used if none is found
if test "$use_internal_blas" -eq 0
then
if test "$blas_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch:$f90" in
x86_64:pgf* | x86_64:path* | x86_64:openf95 | crayxt*:* )
# check for acml - note that it contains lapack as well
try_libdirs="/opt/acml*/pathscale64/lib/"
try_libdirs="$ld_library_path $libdirs $try_libdirs"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
if test "$use_openmp" -eq 0; then
AC_SEARCH_LIBS(dgemm, acml, have_blas=1 have_lapack=1
have_acml=1 blas_libs="$try_loption $LIBS")
else
AC_SEARCH_LIBS(dgemm, acml_mp, have_blas=1 have_lapack=1
have_acml=1 blas_libs="$try_loption $LIBS")
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
ia64:* )
# check for mkl (in several directories)
try_libdirs="/opt/intel/Compiler/*/*/mkl/lib/64
/opt/intel/mkl/*/lib/64
/opt/intel/mkl*/lib/64
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=" "
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
#
# should work for recent MKL versions only
#
if test "$use_openmp" -eq 0; then
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
AC_SEARCH_LIBS(dgemm, mkl_gf_ipf,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
else
AC_SEARCH_LIBS(dgemm, mkl_intel_ipf,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
fi
else
if test "$f90" = "g95" -o"$f90" = "gfortran"; then
AC_SEARCH_LIBS(dgemm, mkl_gf_ipf,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_gnu_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
else
AC_SEARCH_LIBS(dgemm, mkl_intel_ipf,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
*:sunf95 )
# check for acml - note that it contains lapack as well
if test "$arch" = "x86_64"
then
try_libdirs="/usr/local/sunstudio*/lib/amd64/"
else
try_libdirs="/usr/local/sunstudio*/lib/"
fi
try_libdirs="$libdirs $ld_library_path $try_libdirs"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(dgemm, sunperf, have_blas=1 have_lapack=1
blas_libs="$try_loption $LIBS")
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
x86_64:* )
try_libdirs="/opt/intel/composer*/mkl/lib/intel64
/opt/intel/Compiler/*/*/mkl/lib/em64t
/opt/intel/mkl/*/lib/em64t
/opt/intel/mkl*/lib/em64t
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=" "
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
#
# should work for recent MKL versions only
#
if test "$use_openmp" -eq 0; then
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
AC_SEARCH_LIBS(dgemm, mkl_gf_lp64,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
else
AC_SEARCH_LIBS(dgemm, mkl_intel_lp64,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
fi
else
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
AC_SEARCH_LIBS(dgemm, mkl_gf_lp64,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_gnu_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
else
AC_SEARCH_LIBS(dgemm, mkl_intel_lp64,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
ia32:* )
# check for mkl (in several directories)
try_libdirs="/opt/intel/composer*/mkl/lib/ia32
/opt/intel/Compiler/*/*/mkl/lib/32
/opt/intel/mkl/*/lib/32
/opt/intel/mkl*/lib/32
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption="-L "
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
#
# should work for recent MKL versions only
#
if test "$use_openmp" -eq 0; then
if test "$f90" = "g95" -o "$f90" = "gfortran"; then
AC_SEARCH_LIBS(dgemm, mkl_gf,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
else
AC_SEARCH_LIBS(dgemm, mkl_intel,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
fi
else
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
AC_SEARCH_LIBS(dgemm, mkl_gf,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_gnu_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
else
AC_SEARCH_LIBS(dgemm, mkl_intel,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core)
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
aix:* )
# check for essl
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
AC_SEARCH_LIBS(dgemm, essl, have_blas=1
blas_libs="$LIBS" )
# notice that some IBM machines may not need -lessl
# to load blas so the above test may fail
if test "`echo $blas_libs | grep essl`" != ""
then
have_essl=1
try_dflags="$try_dflags -D__ESSL"
fi
# we need esslsmp for hybrid (MPI+OpenMP) build
if test "$have_essl"="1"; then
if test "$use_openmp" -ne 0 ; then
blas_libs="-lesslsmp"
fi
fi
;;
sparc:* | solaris:* )
# check for SUNperf library
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
AC_SEARCH_LIBS(dgemm, sunperf, have_blas=1 have_lapack=1
blas_libs="-xlic_lib=sunperf $LIBS")
;;
necsx:* )
#sx5-nec or sx6-nec or sx8-nec: check in (/SX)/usr/lib
#sx8-nec-idris: check in /SX/opt/mathkeisan/inst/lib0
try_libdirs="/SX/usr/lib /SX/opt/mathkeisan/inst/lib0"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(dgemm, blas, have_blas=1
blas_libs="$try_loption $LIBS")
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
ppc64:* )
# check for essl
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
AC_SEARCH_LIBS(dgemm, essl, have_blas=1
blas_libs="$LIBS" )
# notice that some IBM machines may not need -lessl
# to load blas so the above test may fail
if test "`echo $blas_libs | grep essl`" != ""
then
have_essl=1
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
# OBM:Yet another work-around if the above search
# returns "none required"
if test "$ac_cv_search_dgemm" = "none required"
then
echo "There is no need for -lessl in this machine"
have_essl=1
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
# we need esslsmp for hybrid (MPI+OpenMP) build
if test "$have_essl"="1"; then
if test "$use_openmp" -ne 0 ; then
blas_libs="-lesslsmp"
fi
fi
;;
ppc64-*:* )
# assume essl
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
have_blas=1
have_essl=1
# BlueGene: for some obscure reason there is no need to
# specify a library path to have essl linked, while
# in reality it is needed to specify where essl are
if test "$arch"="ppc64-bg"; then
try_dflags="$try_dflags -D__LINUX_ESSL"
if test "$blas_libs"=""; then
if test "$use_openmp" -eq 0 ; then
blas_libs="-L/opt/ibmmath/essl/4.4/lib/ -lesslbg"
else
blas_libs="-L/opt/ibmmath/essl/4.4/lib/ -lesslsmpbg"
fi
fi
else
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
;;
mac686:ifort* )
#This solution is tested with MacOs 10.6 and Intel 11.1
#..and now MacOs 10.8.3 and Intel 13
try_libdirs="/Developer/opt/intel/Compiler/*/*/Frameworks/mkl/lib/universal
/opt/intel/Compiler/*/*/Frameworks/mkl/lib/universal
/opt/intel/mkl*/lib/em64t
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=""
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
# First, a by-the-apple-book search of MKL... >10.2 requires multiple libraries
# 64 bit is buggy as of 11.1.088
if test "$use_openmp" -eq 0; then
AC_SEARCH_LIBS(dgemm, mkl_intel,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core -lpthread"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_sequential -lmkl_core -lpthread)
else
AC_SEARCH_LIBS(dgemm, mkl_intel,
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core -openmp -lpthread"
ldflags="$MKL_FLAGS $ldflags",
echo "MKL not found",
-lmkl_intel_thread -lmkl_core -openmp -lpthread)
fi
# 32 bit
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
esac
# blas not (yet) found: look for more possibilities
if test "$have_blas" -eq 0
then
case "$f90" in
pgf* )
# check for PGI blas
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
AC_SEARCH_LIBS(dgemm, blas, have_blas=1 blas_libs="$LIBS")
;;
esac
fi
if test "$have_blas" -eq 0
then
# check for atlas (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS="-latlas"
AC_SEARCH_LIBS(dgemm, f77blas, have_blas=1 have_atlas=1
blas_libs="$try_loption $LIBS", , -lg2c)
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
fi
# blas still not found
if test "$have_blas" -eq 0
then
# check for blas (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(dgemm, blas-3 openblas blas, have_blas=1
blas_libs="$try_loption $LIBS")
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
fi
else
# blas provided in BLAS_LIBS - not checked!
have_blas=1
fi
fi
# check for lapack
#
# same supported vendor replacements as for blas
# internal version is used if none is found
if test "$use_internal_lapack" -eq 0
then
if test "$lapack_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch:$f90" in
ia32:* | ia64:*| x86_64:* )
# check for mkl_lapack (if mkl found and acml not found)
# OBSOLESCENT - recent versions of mkl contain lapack
if test "$have_mkl" -ne 0 && test "$have_acml" -eq 0
then
unset ac_cv_search_dspev ac_lib # clear cached value
FFLAGS="$test_fflags"
LIBS=" $blas_libs"
LDFLAGS="$MKL_FLAGS $test_ldflags"
AC_SEARCH_LIBS(dspev, mkl_lapack, have_lapack=1)
if test "$ac_lib" != "" ; then lapack_libs="-l$ac_lib"; fi
fi
;;
sparc:* )
# check for SUNperf library
unset ac_cv_search_dspev # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$blas_libs"
AC_SEARCH_LIBS(dspev, sunperf, have_lapack=1
lapack_libs="-xlic_lib=sunperf $LIBS")
;;
aix:* )
# check for essl
unset ac_cv_search_dspev # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$blas_libs"
AC_SEARCH_LIBS(dspev, essl, have_lapack=1
lapack_libs="$try_loption $LIBS"
try_dflags="$try_dflags -D__ESSL")
# essl may not have been found in previous test on blas
if test "$have_lapack" -eq 1; then have_essl=1; fi
;;
ppc64:* )
# check for essl
unset ac_cv_search_dspev # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$blas_libs"
AC_SEARCH_LIBS(dspev, essl, have_lapack=1
lapack_libs="$try_loption $LIBS"
try_dflags="$try_dflags -D__LINUX_ESSL")
# essl may not have been found in previous test on blas
if test "$have_lapack" -eq 1; then have_essl=1; fi
;;
necsx:* )
#sx5-nec or sx6-nec or sx8-nec: check in (/SX)/usr/lib
#sx8-nec-idris: check in /SX/opt/mathkeisan/inst/lib0
try_libdirs="/SX/usr/lib /SX/opt/mathkeisan/inst/lib0"
for dir in none $try_libdirs
do
unset ac_cv_search_dspev # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption $blas_libs"
LIBS=""
AC_SEARCH_LIBS(dspev, lapack, have_lapack=1
lapack_libs="$try_loption $LIBS")
if test "$ac_cv_search_dspev" != "no"
then break ; fi
done
;;
esac
if test "$have_lapack" -eq 0
then
# check for lapack (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dspev # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS="$blas_libs"
AC_SEARCH_LIBS(dspev, lapack-3 lapack, have_lapack=1
lapack_libs="$try_loption $LIBS")
if test "$ac_cv_search_dspev" != "no"; then
# essl must precede lapack (if present)
if test "$have_essl" -ne 0 ; then
lapack_libs="$blas_libs $lapack_libs"
fi
break
fi
done
fi
else
# lapack provided in LAPACK_LIBS - not checked!
have_lapack=1
fi
fi
# no blas library found, or internal blas required: use the built-in blas
# (blas_libs is used in the above lapack tests: do not move the following
# settings above lapack tests, which would seem a more logical place)
if test "$have_blas" -eq 0 -o "$use_internal_blas" -eq 1 ; then
blas_libs="$topdir/BLAS/blas.a"
blas_libs_switch="internal"
else
blas_libs_switch="external"
fi
# no lapack library found, or incomplete lapack found (atlas, essl),
# or internal lapack esplicitly required
if test "$have_lapack" -eq 0 -o "$use_internal_lapack" -eq 1 ; then
lapack_libs="$topdir/lapack-3.2/lapack.a"
lapack_libs_switch="internal"
else
if test "$have_essl" -eq 1 -o "$have_atlas" -eq 1 ; then
# IBM essl or atlas: add missing lapack routines - must be loaded after lib
# atlas: add missing lapack routines so as to complete atlas
# note that some compilers do not like to have multiple symbols
lapack_libs="$lapack_libs $topdir/lapack-3.2/lapack.a"
lapack_libs_switch="internal"
else
lapack_libs_switch="external"
fi
fi
echo setting BLAS_LIBS... $blas_libs
echo setting LAPACK_LIBS... $lapack_libs
# check for FFT libraries (no check for explicit openmp)
# supported vendor replacements:
# essl on aix and some IBM linux machines
# SUNperf on sparc
# ASL/Mathkeisan on Nec
# acml on amd
if test "$fft_libs" = "" && test "$use_openmp" -eq 0
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch" in
aix )
# check for essl
unset ac_cv_search_dcft # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$fft_libs"
AC_SEARCH_LIBS(dcft, essl, have_fft=1 fft_libs="$LIBS")
;;
ppc64 | ppc64-mn )
# check for essl
unset ac_cv_search_dcft # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$fft_libs"
AC_SEARCH_LIBS(dcft, essl, have_fft=1 fft_libs="$LIBS")
;;
ppc64-bg | ppc64-bgq )
# check for esslbg
unset ac_cv_search_dcft # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$fft_libs $blas_libs"
AC_SEARCH_LIBS(dcft, esslbg, have_fft=1 fft_libs="$LIBS")
;;
sparc )
# check for SUNperf FFT library on Sun Sparcs
# but not on solaris PC! it is slower than FFTW
unset ac_cv_search_zfft3i # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$libs"
AC_SEARCH_LIBS(zfft3i, sunperf, have_fft=1
try_dflags="$try_dflags -D__SUNPERF"
fft_libs="-xlic_lib=sunperf $LIBS")
;;
necsx )
if test "$use_fft_mathkeisan" -ne 0
then
#sx5-nec or sx6-nec or sx8-nec: check in (/SX)/usr/lib
#sx8-nec-idris: check in /SX/opt/mathkeisan/inst/lib0
try_libdirs="/SX/usr/lib /SX/opt/mathkeisan/inst/lib0"
#check for Mathkeisan (Cray simple precision )
#search for initialization subroutine
echo $ECHO_N "Searching in Mathkeisan" $ECHO_C
for dir in none $try_libdirs
do
unset ac_cv_search_zftfax # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(zftfax, fft, have_fft=1
try_dflags="$try_dflags try_dflags_fft_mathkeisan"
fft_libs="$try_loption $LIBS")
if test "$ac_cv_search_zftfax" != "no"
then break ; fi
done
fi
if test "$use_fft_asl" -ne 0
then
#check for asl in (/SX)/usr/lib
try_libdirs="/SX/usr/lib"
#search for initialization subroutine
echo $ECHO_N "Searching in Asl" $ECHO_C
for dir in none $try_libdirs
do
unset ac_cv_search_zfc3cl # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(zfc3cl, asl, have_fft=1
asl_libs="$try_loption $LIBS"
try_dflags="$try_dflags $try_dflags_fft_asl"
fft_libs="$fft_libs $asl_libs")
if test "$ac_cv_search_zfc3cl" != "no"
then break ; fi
done
fi
if test "$use_fft_para" -ne 0
then
try_dflags="$try_dflags $try_dflags_fft_para"
fi
;;
esac
fi
if test "$have_fft" -eq 0 && test "$use_openmp" -eq 0
then
# check for fftw v.3 (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dfftw_execute_dft # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
CFLAGS="$test_cflags"
CPPFLAGS="$test_cppflags"
LDFLAGS="$c_ldflags $try_loption"
LIBS="$fft_libs"
AC_SEARCH_LIBS(dfftw_execute_dft, fftw3, have_fft=1
fft_libs="$try_loption $LIBS", , -lm)
if test "$ac_cv_search_dfftw_execute_dft" != "no"
then
try_dflags="$try_dflags -D__FFTW3"
break
fi
done
fi
echo setting FFT_LIBS... $fft_libs
# if no valid FFT library was found, use the local copy
# (This happens also if OpenMP is enabled...)
if test "$have_fft" -eq 0
then
case "$arch" in
ppc64-bg | ppc64-bgq )
try_dflags="$try_dflags -D__LINUX_ESSL"
;;
* )
try_dflags="$try_dflags -D__FFTW"
;;
esac
fi
F77=$f90
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
# check for mass on aix
if test "$mass_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch" in
aix | ppc64-bg )
# check for mass (in several directories)
try_libdirs="/opt/ibmcmp/xlmass/bg/7.3/bglib64 /opt/ibmcmp/xlmass/bg/4.4/bglib /cineca/lib /cineca/lib/mass"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_vexp # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(vexp, massvp4 massv, , , -lmass)
if test "$ac_cv_search_vexp" = "-lmassvp4" \
-o "$ac_cv_search_vexp" = "-lmassv"
then mass_libs="$try_loption $ac_cv_search_vexp -lmass"
fi
if test "$ac_cv_search_vexp" != "no" ; then break ; fi
done
;;
ppc64-bgq )
# check for mass (in several directories)
try_libdirs="/opt/ibmcmp/xlmass/bg/7.3/bglib64"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_vexp # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(vexp, massv, , , -lmass_simd)
if test "$ac_cv_search_vexp" = "-lmassv"
then mass_libs="$try_loption $ac_cv_search_vexp -lmass_simd"
fi
if test "$ac_cv_search_vexp" != "no" ; then break ; fi
done
;;
ppc64* )
# check for mass (in several directories)
try_libdirs="/usr/local/lib /opt/ibmcmp/xlmass/*/lib64"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_vexp # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
AC_SEARCH_LIBS(vexp, massvp4_64, , , -lmass_64)
if test "$ac_cv_search_vexp" = "-lmassvp4_64"
then mass_libs="$try_loption $ac_cv_search_vexp -lmass_64"
fi
if test "$ac_cv_search_vexp" != "no" ; then break ; fi
done
;;
esac
fi
if test "$mass_libs" != ""; then
try_dflags="$try_dflags -D__MASS"
if test "$arch" = "ppc64-bg"; then
# BlueGene wants this when mass libs are loaded, SP6 doesn't want this!
ldflags="$ldflags -Wl,--allow-multiple-definition"
fi
if test "$arch" = "ppc64-bgq"; then
# BlueGene wants this when mass libs are loaded, SP6 doesn't want this!
ldflags="$ldflags -Wl,--allow-multiple-definition"
fi
fi
echo setting MASS_LIBS... $mass_libs
# check for mpi
# some architectures require to link mpi libraries explicitly
F77=$mpif90 # use parallel compiler
if test "$mpi_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
if test "$use_parallel" -ne 0
then
if test "$have_mpi" -eq 0
# check for mpi
then
unset ac_cv_search_mpi_init # clear cached value
LDFLAGS="$test_ldflags"
LIBS="$mpi_libs"
AC_SEARCH_LIBS(mpi_init, mpi,
have_mpi=1 mpi_libs="$LIBS")
fi
fi
fi
echo setting MPI_LIBS... $mpi_libs
# final check on availability of parallel environment
parallel=0
for dummy in x # to allow simple 'break'
do
test "$use_parallel" -eq 0 && break
F77=$mpif90
LIBS="$mpi_libs"
AC_SEARCH_LIBS(mpi_init, "", parallel=1
try_dflags="$try_dflags -D__MPI -D__PARA")
# look for scalapack if required
test "$parallel" -eq 0 && break
test "$with_scalapack" -eq 0 && break
if test "$scalapack_libs" = "" ; then
# no additional libraries needed
AC_SEARCH_LIBS(pdgemr2d, "" , have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK")
test "$have_scalapack" -eq 1 && break
# Intel MKL blacs&scalapack - Norbert Nemec 2010/08/20
#
# Carlo Cavazzoni writes
# If you want to use the version of scalapack distributed with MKL
# you should be careful about:
# 1) the size of the integer variable when calling MKL subroutine,
# QE (up to now) uses integer*4, so you should link version with
# the suffix: lp64 and NOT ilp64 .
# 2) you should link the appropriate blacs for your MPI library:
# INTEL MPI -> libmkl_blacs_intelmpi_lp64.a
# OpenMPI -> libmkl_blacs_openmpi_lp64.a
# SGI MPI -> libmkl_blacs_sgimpt_lp64.a
#
# if you are in doubt or if you have another version of MPI
# you can always build BLACS by yourself.
#
if test "$have_mkl" -eq 1
then
unset ac_cv_search_pdgemr2d # clear cached value
LIBS="-lmkl_blacs_lp64 $mpi_libs $blas_libs"
if test $with_scalapack -eq 1; then
scalapack_libs=-lmkl_blacs_openmpi_lp64
else
scalapack_libs=-lmkl_blacs_intelmpi_lp64
fi
AC_SEARCH_LIBS(pdgemr2d, "mkl_scalapack_lp64" , have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
scalapack_libs="-lmkl_scalapack_lp64 $scalapack_libs" )
test "$have_scalapack" -eq 1 && break
fi
#
# sci libraries (e.g. cray xt)
unset ac_cv_search_pdgemr2d # clear cached value
scalapack_libs="-lsci"
LIBS="$mpi_libs $scalapack_libs"
AC_SEARCH_LIBS(pdgemr2d, "" , have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK")
test "$have_scalapack" -eq 1 && break
# scalapack (including blacs), no -L options
unset ac_cv_search_pdgemr2d # clear cached value
scalapack_libs="-lscalapack"
LIBS="$mpi_libs $scalapack_libs"
LDFLAGS=""
AC_SEARCH_LIBS(pdgemr2d, "" , have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK")
test "$have_scalapack" -eq 1 && break
# scalapack + blacs, no -L options
unset ac_cv_search_pdgemr2d # clear cached value
blacs_libs="-lblacs -lblacsF77init -lblacs"
scalapack_libs="-lscalapack $blacs_libs"
LIBS="$mpi_libs $scalapack_libs"
LDFLAGS=""
AC_SEARCH_LIBS(pdgemr2d, "" , have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK")
test "$have_scalapack" -eq 1 && break
# scalapack + blacs with -L options
unset ac_cv_search_pdgemr2d # clear cached value
if test "$scalapack_dir" = ""; then scalapack_dir="/bgsys/local/scalapack/lib"; fi
if test "$blacs_dir" = ""; then blacs_dir="/bgsys/local/blacs/lib"; fi
blacs_libs="-L$blacs_dir -lblacs -lblacsF77init -lblacs"
scalapack_libs="-L$scalapack_dir -lscalapack $blacs_libs"
LIBS="$mpi_libs $scalapack_libs"
LDFLAGS=""
AC_SEARCH_LIBS(pdgemr2d, "" , have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK")
else
# scalapack provided in SCALAPACK_LIBS - not checked!
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
done
# ELPA iff SCALAPACK
elpa_libs_switch="disabled"
if test "$with_elpa" -eq 2 && test "$have_scalapack" -eq 1; then
scalapack_libs="-L$with_elpa_path/lib -lelpa $scalapack_libs"
# ELPA includes for FORTRAN, works with 2013.08
try_iflags="$try_iflags -I$with_elpa_path/include -I$with_elpa_path/include/elpa/modules "
try_dflags="$try_dflags -D__ELPA"
fi
if test "$with_elpa" -eq 1 && test "$have_scalapack" -eq 1; then
scalapack_libs="\$(TOPDIR)/ELPA/libelpa.a $scalapack_libs"
try_dflags="$try_dflags -D__ELPA"
elpa_libs_switch="enabled"
fi
echo setting SCALAPACK_LIBS... $scalapack_libs
# preprocessing flag for openmp (experimental)
if test "$use_openmp" -eq 1 ; then try_dflags="$try_dflags -D__OPENMP" ; fi
# preprocessing flag for signal trapping (experimental)
if test "$use_signals" -eq 1 ; then try_dflags="$try_dflags -D__TRAP_SIGUSR1" ; fi
#OBM - This is yet another variable for internal copy of BLAS/LAPACK
if test "$extlib_flags" = "" ; then
case "$arch" in
ppc64 )
extlib_flags="-q64 -qthreaded"
echo setting extlib_flags ... $extlib_flags
;;
esac
fi
##
if test "$dflags" = "" ; then dflags="$try_dflags" ; fi
echo setting DFLAGS... $dflags
if test "$iflags" = "" ; then iflags="$try_iflags" ; fi
echo setting IFLAGS... $iflags
# xlf compilers (AIX and powerpc) want comma-separated -D directives
if test "$xlf_flags" -ne 0
then
fdflags="`echo $dflags | sed 's/ */,/g'`"
else
fdflags="\$(DFLAGS)"
fi
echo setting FDFLAGS... $fdflags
if test "$ranlib" != "echo"
then
AC_CHECK_PROG(ranlib,ranlib,ranlib,echo)
fi
# MacOs workaround for ranlib
if test "$arch" = "mac686"; then
if test "$ranlib" = "ranlib"; then
ranlib="ranlib -c"
fi
fi
echo setting RANLIB... $ranlib
# check if wget or curl work
AC_CHECK_PROG(wget, wget, wget -O)
if test "$wget" = ""; then
AC_CHECK_PROG(wget, curl, curl -o)
fi
echo setting WGET... $wget
# configure output messages
blas_line="BLAS_LIBS=$blas_libs"
if test "$have_scalapack" -eq 1; then
scalapack_line="SCALAPACK_LIBS=$scalapack_libs"
else
scalapack_libs=""
scalapack_line="@delete@"
fi
lapack_line="LAPACK_LIBS=$lapack_libs"
fft_line="FFT_LIBS=$fft_libs"
if test "$mpi_libs" != "" ; then
mpi_line="MPI_LIBS=$mpi_libs"
else
mpi_line="@delete@"
fi
if test "$mass_libs" != "" ; then
mass_line="MASS_LIBS=$mass_libs"
else
mass_line="@delete@"
fi
if test "$use_parallel" -ne 0
then
if test "$parallel" -ne 0
then
parallel_report="Parallel environment detected successfully.\\
Configured for compilation of parallel executables."
else
parallel_report="Parallel environment not detected \
\(is this a parallel machine?\).\\
Configured for compilation of serial executables."
fi
else
parallel_report="Configured for compilation of serial executables."
fi
# export settings to generated files
AC_SUBST(cc)
AC_SUBST(cflags)
AC_SUBST(dflags)
AC_SUBST(fdflags)
AC_SUBST(cpp)
AC_SUBST(cppflags)
AC_SUBST(f90)
AC_SUBST(mpif90)
AC_SUBST(f90flags)
AC_SUBST(f77)
AC_SUBST(fflags)
AC_SUBST(fflags_noopt)
AC_SUBST(fflags_nomain)
AC_SUBST(pre_fdflags)
AC_SUBST(imod)
AC_SUBST(iflags)
AC_SUBST(ld)
AC_SUBST(ldflags)
AC_SUBST(ld_libs)
AC_SUBST(blas_libs)
AC_SUBST(blas_libs_switch)
AC_SUBST(lapack_libs)
AC_SUBST(lapack_libs_switch)
AC_SUBST(fft_libs)
AC_SUBST(mpi_libs)
AC_SUBST(mass_libs)
AC_SUBST(elpa_libs_switch)
AC_SUBST(scalapack_libs)
AC_SUBST(ar)
AC_SUBST(arflags)
AC_SUBST(ranlib)
AC_SUBST(f90rule)
AC_SUBST(blas_line)
AC_SUBST(lapack_line)
AC_SUBST(scalapack_line)
AC_SUBST(fft_line)
AC_SUBST(mpi_line)
AC_SUBST(mass_line)
AC_SUBST(parallel_report)
AC_SUBST(wget)
AC_SUBST(topdir)
AC_SUBST(extlib_flags)
AC_CONFIG_HEADERS([include/c_defs.h:include/c_defs.h.in])
AC_CONFIG_FILES(make.sys)
AC_CONFIG_FILES(configure.msg)
AC_CONFIG_FILES(install/make_wannier90.sys)
AC_CONFIG_FILES(install/make_blas.inc)
AC_CONFIG_FILES(install/make_lapack.inc)
AC_OUTPUT
# final messages
sed '/@delete@/d' configure.msg
echo configure: success
espresso-5.1/install/Makefile_iotk 0000644 0001750 0001750 00000173745 12341373034 015457 0 ustar mba mba #
# DO NOT EDIT THIS FILE MANUALLY
# This makefile was automatically generated
# Directory : iotk
# Package : Input/Output Tool Kit
# Version : 1.1.0development
# Authors : Giovanni Bussi
#
# Today is Thu Mar 20 09:48:09 CET 2008
#
# Global OPTIONS file has NOT been found
# Local OPTIONS file has been used in generation
#
# Sources defined by: *.f90 *.c *.f
#
# List of MAIN source files
# (Fortran files containing a program statement):
# example1.f90 example2.f90 example3.f90 example4.f90 iotk_copy.f90 iotk.f90
# iotk_print_kinds.f90 test2.f90 test3.f90 test4.f90 test5.f90 test6.f90
# test7.f90 test8.f90 test9.f90 test.f90
#
# List of LIB source files
# (Fortran files NOT containing a program statement and c files):
# iotk_attr+CHARACTER1_0.f90 iotk_attr+COMPLEX1_0.f90 iotk_attr+COMPLEX1_3.f90
# iotk_attr+COMPLEX1_6.f90 iotk_attr+COMPLEX2_0.f90 iotk_attr+COMPLEX2_3.f90
# iotk_attr+COMPLEX2_6.f90 iotk_attr+COMPLEX3_0.f90 iotk_attr+COMPLEX3_3.f90
# iotk_attr+COMPLEX3_6.f90 iotk_attr+COMPLEX4_0.f90 iotk_attr+COMPLEX4_3.f90
# iotk_attr+COMPLEX4_6.f90 iotk_attr.f90 iotk_attr+INTEGER1_0.f90
# iotk_attr+INTEGER1_3.f90 iotk_attr+INTEGER1_6.f90 iotk_attr+INTEGER2_0.f90
# iotk_attr+INTEGER2_3.f90 iotk_attr+INTEGER2_6.f90 iotk_attr+INTEGER3_0.f90
# iotk_attr+INTEGER3_3.f90 iotk_attr+INTEGER3_6.f90 iotk_attr+INTEGER4_0.f90
# iotk_attr+INTEGER4_3.f90 iotk_attr+INTEGER4_6.f90 iotk_attr_interf.f90
# iotk_attr+LOGICAL1_0.f90 iotk_attr+LOGICAL1_3.f90 iotk_attr+LOGICAL1_6.f90
# iotk_attr+LOGICAL2_0.f90 iotk_attr+LOGICAL2_3.f90 iotk_attr+LOGICAL2_6.f90
# iotk_attr+LOGICAL3_0.f90 iotk_attr+LOGICAL3_3.f90 iotk_attr+LOGICAL3_6.f90
# iotk_attr+LOGICAL4_0.f90 iotk_attr+LOGICAL4_3.f90 iotk_attr+LOGICAL4_6.f90
# iotk_attr+REAL1_0.f90 iotk_attr+REAL1_3.f90 iotk_attr+REAL1_6.f90
# iotk_attr+REAL2_0.f90 iotk_attr+REAL2_3.f90 iotk_attr+REAL2_6.f90
# iotk_attr+REAL3_0.f90 iotk_attr+REAL3_3.f90 iotk_attr+REAL3_6.f90
# iotk_attr+REAL4_0.f90 iotk_attr+REAL4_3.f90 iotk_attr+REAL4_6.f90 iotk_base.f90
# iotk_dat+CHARACTER1_0.f90 iotk_dat+CHARACTER1_3.f90 iotk_dat+CHARACTER1_6.f90
# iotk_dat+COMPLEX1_0.f90 iotk_dat+COMPLEX1_3.f90 iotk_dat+COMPLEX1_6.f90
# iotk_dat+COMPLEX2_0.f90 iotk_dat+COMPLEX2_3.f90 iotk_dat+COMPLEX2_6.f90
# iotk_dat+COMPLEX3_0.f90 iotk_dat+COMPLEX3_3.f90 iotk_dat+COMPLEX3_6.f90
# iotk_dat+COMPLEX4_0.f90 iotk_dat+COMPLEX4_3.f90 iotk_dat+COMPLEX4_6.f90
# iotk_dat.f90 iotk_dat+INTEGER1_0.f90 iotk_dat+INTEGER1_3.f90
# iotk_dat+INTEGER1_6.f90 iotk_dat+INTEGER2_0.f90 iotk_dat+INTEGER2_3.f90
# iotk_dat+INTEGER2_6.f90 iotk_dat+INTEGER3_0.f90 iotk_dat+INTEGER3_3.f90
# iotk_dat+INTEGER3_6.f90 iotk_dat+INTEGER4_0.f90 iotk_dat+INTEGER4_3.f90
# iotk_dat+INTEGER4_6.f90 iotk_dat_interf.f90 iotk_dat+LOGICAL1_0.f90
# iotk_dat+LOGICAL1_3.f90 iotk_dat+LOGICAL1_6.f90 iotk_dat+LOGICAL2_0.f90
# iotk_dat+LOGICAL2_3.f90 iotk_dat+LOGICAL2_6.f90 iotk_dat+LOGICAL3_0.f90
# iotk_dat+LOGICAL3_3.f90 iotk_dat+LOGICAL3_6.f90 iotk_dat+LOGICAL4_0.f90
# iotk_dat+LOGICAL4_3.f90 iotk_dat+LOGICAL4_6.f90 iotk_dat+REAL1_0.f90
# iotk_dat+REAL1_3.f90 iotk_dat+REAL1_6.f90 iotk_dat+REAL2_0.f90
# iotk_dat+REAL2_3.f90 iotk_dat+REAL2_6.f90 iotk_dat+REAL3_0.f90
# iotk_dat+REAL3_3.f90 iotk_dat+REAL3_6.f90 iotk_dat+REAL4_0.f90
# iotk_dat+REAL4_3.f90 iotk_dat+REAL4_6.f90 iotk_error.f90 iotk_error_interf.f90
# iotk_files.f90 iotk_files_interf.f90 iotk_fmt.f90 iotk_fmt_interf.f90
# iotk_misc.f90 iotk_misc_interf.f90 iotk_module.f90 iotk_scan.f90
# iotk_scan_interf.f90 iotk_stream.f90 iotk_stream_interf.f90 iotk_str.f90
# iotk_str_interf.f90 iotk_tool.f90 iotk_tool_interf.f90 iotk_unit.f90
# iotk_unit_interf.f90 iotk_unit_list.f90 iotk_write.f90 iotk_write_interf.f90
# iotk_xtox.f90 iotk_xtox_interf.f90
#
# Used libraries
#
#
# Linked libraries
#
#
# The real Makefile starts here
#
# IDE HOME variable set to DEFAULT
IDEHOME=../..
# Default configuratione file
CONFIG_FILE=../../../make.sys
#
# Objects to be linked in the library
OBJ_LIB= iotk_attr+CHARACTER1_0.o iotk_attr+COMPLEX1_0.o iotk_attr+COMPLEX1_3.o\
iotk_attr+COMPLEX1_6.o iotk_attr+COMPLEX2_0.o iotk_attr+COMPLEX2_3.o\
iotk_attr+COMPLEX2_6.o iotk_attr+COMPLEX3_0.o iotk_attr+COMPLEX3_3.o\
iotk_attr+COMPLEX3_6.o iotk_attr+COMPLEX4_0.o iotk_attr+COMPLEX4_3.o\
iotk_attr+COMPLEX4_6.o iotk_attr.o iotk_attr+INTEGER1_0.o\
iotk_attr+INTEGER1_3.o iotk_attr+INTEGER1_6.o iotk_attr+INTEGER2_0.o\
iotk_attr+INTEGER2_3.o iotk_attr+INTEGER2_6.o iotk_attr+INTEGER3_0.o\
iotk_attr+INTEGER3_3.o iotk_attr+INTEGER3_6.o iotk_attr+INTEGER4_0.o\
iotk_attr+INTEGER4_3.o iotk_attr+INTEGER4_6.o iotk_attr_interf.o\
iotk_attr+LOGICAL1_0.o iotk_attr+LOGICAL1_3.o iotk_attr+LOGICAL1_6.o\
iotk_attr+LOGICAL2_0.o iotk_attr+LOGICAL2_3.o iotk_attr+LOGICAL2_6.o\
iotk_attr+LOGICAL3_0.o iotk_attr+LOGICAL3_3.o iotk_attr+LOGICAL3_6.o\
iotk_attr+LOGICAL4_0.o iotk_attr+LOGICAL4_3.o iotk_attr+LOGICAL4_6.o\
iotk_attr+REAL1_0.o iotk_attr+REAL1_3.o iotk_attr+REAL1_6.o iotk_attr+REAL2_0.o\
iotk_attr+REAL2_3.o iotk_attr+REAL2_6.o iotk_attr+REAL3_0.o iotk_attr+REAL3_3.o\
iotk_attr+REAL3_6.o iotk_attr+REAL4_0.o iotk_attr+REAL4_3.o iotk_attr+REAL4_6.o\
iotk_base.o iotk_dat+CHARACTER1_0.o iotk_dat+CHARACTER1_3.o\
iotk_dat+CHARACTER1_6.o iotk_dat+COMPLEX1_0.o iotk_dat+COMPLEX1_3.o\
iotk_dat+COMPLEX1_6.o iotk_dat+COMPLEX2_0.o iotk_dat+COMPLEX2_3.o\
iotk_dat+COMPLEX2_6.o iotk_dat+COMPLEX3_0.o iotk_dat+COMPLEX3_3.o\
iotk_dat+COMPLEX3_6.o iotk_dat+COMPLEX4_0.o iotk_dat+COMPLEX4_3.o\
iotk_dat+COMPLEX4_6.o iotk_dat.o iotk_dat+INTEGER1_0.o iotk_dat+INTEGER1_3.o\
iotk_dat+INTEGER1_6.o iotk_dat+INTEGER2_0.o iotk_dat+INTEGER2_3.o\
iotk_dat+INTEGER2_6.o iotk_dat+INTEGER3_0.o iotk_dat+INTEGER3_3.o\
iotk_dat+INTEGER3_6.o iotk_dat+INTEGER4_0.o iotk_dat+INTEGER4_3.o\
iotk_dat+INTEGER4_6.o iotk_dat_interf.o iotk_dat+LOGICAL1_0.o\
iotk_dat+LOGICAL1_3.o iotk_dat+LOGICAL1_6.o iotk_dat+LOGICAL2_0.o\
iotk_dat+LOGICAL2_3.o iotk_dat+LOGICAL2_6.o iotk_dat+LOGICAL3_0.o\
iotk_dat+LOGICAL3_3.o iotk_dat+LOGICAL3_6.o iotk_dat+LOGICAL4_0.o\
iotk_dat+LOGICAL4_3.o iotk_dat+LOGICAL4_6.o iotk_dat+REAL1_0.o\
iotk_dat+REAL1_3.o iotk_dat+REAL1_6.o iotk_dat+REAL2_0.o iotk_dat+REAL2_3.o\
iotk_dat+REAL2_6.o iotk_dat+REAL3_0.o iotk_dat+REAL3_3.o iotk_dat+REAL3_6.o\
iotk_dat+REAL4_0.o iotk_dat+REAL4_3.o iotk_dat+REAL4_6.o iotk_error.o\
iotk_error_interf.o iotk_files.o iotk_files_interf.o iotk_fmt.o\
iotk_fmt_interf.o iotk_misc.o iotk_misc_interf.o iotk_module.o iotk_scan.o\
iotk_scan_interf.o iotk_stream.o iotk_stream_interf.o iotk_str.o\
iotk_str_interf.o iotk_tool.o iotk_tool_interf.o iotk_unit.o iotk_unit_interf.o\
iotk_unit_list.o iotk_write.o iotk_write_interf.o iotk_xtox.o iotk_xtox_interf.o
#
# Macros to link the present library
# (may be change by make.sys to the path of installed library)
LIB_IOTK=libiotk.a
LIB_IOTK_INCLUDE=-I. -I$(IDEHOME)/iotk/include
# Switch to enable actual compilation
# (may be change by make.sys to "external")
LIB_IOTK_SWITCH=internal
# Path for include
AUTO_INCLUDE=$(LIB_IOTK_INCLUDE)
# List of used library files
AUTO_LIBS=$(LIB_IOTK)
# Inclusion of system dependent files
include $(CONFIG_FILE)
# Macro (re)definitions from OPTIONS file (keyword DEFINITION)
# Nothing found
# Main target
# INFO print a short help
info:
@make print_info
# INFO make local library and all executables
all:
make loclib
make example1.x
make example2.x
make example3.x
make example4.x
make iotk_copy.x
make iotk.x
make iotk_print_kinds.x
make test2.x
make test3.x
make test4.x
make test5.x
make test6.x
make test7.x
make test8.x
make test9.x
make test.x
# INFO make local library
loclib: libs loclib_only
loclib_only: ide_$(LIB_IOTK_SWITCH)
ide_internal: libiotk.a
ide_external: fake_external.a
fake_external.a:
touch $(OBJ_LIB)
touch libiotk.a
touch fake_external.a
# Targets for executables
# INFO make program example1.x
example1.x: example1.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o example1.x example1.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program example2.x
example2.x: example2.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o example2.x example2.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program example3.x
example3.x: example3.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o example3.x example3.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program example4.x
example4.x: example4.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o example4.x example4.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program iotk_copy.x
iotk_copy.x: iotk_copy.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o iotk_copy.x iotk_copy.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program iotk.x
iotk.x: iotk.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o iotk.x iotk.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program iotk_print_kinds.x
iotk_print_kinds.x: iotk_print_kinds.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o iotk_print_kinds.x iotk_print_kinds.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test2.x
test2.x: test2.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test2.x test2.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test3.x
test3.x: test3.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test3.x test3.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test4.x
test4.x: test4.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test4.x test4.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test5.x
test5.x: test5.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test5.x test5.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test6.x
test6.x: test6.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test6.x test6.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test7.x
test7.x: test7.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test7.x test7.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test8.x
test8.x: test8.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test8.x test8.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test9.x
test9.x: test9.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test9.x test9.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# INFO make program test.x
test.x: test.o libiotk.a
make loclib_only
$(LD) $(LDFLAGS) -o test.x test.o $(AUTO_LIBS) $(MPI_LIBS) $(LD_LIBS)
# Targets for libraries
# INFO make local library (without the used libraries)
libiotk.a: $(OBJ_LIB)
$(AR) $(ARFLAGS) libiotk.a $(OBJ_LIB)
$(RANLIB) libiotk.a
# INFO make all the used libs
libs:
# target for making Makefile
# INFO make local Makefile
make:
cd $(IDEHOME) ; iotk/IDE/makemake.sh iotk
# target for cleaning
clean_: clean
# INFO cleanup
clean:
- rm -f *.a *.o *.mod *.d *.pc *.pcl *.x *.F90
- rm -rf $(IDEHOME)/iotk/tmp/*
- rm -f $(IDEHOME)/iotk/bin/*.x
# Directly added lines from OPTIONS file (keyword MAKEFILE)
# Directly added lines
# INFO updates all *.f90 files with preprocessor
update:
cd ../include ; ../IDE/bin/sprep --autodep iotk_auxmacros.spp --include . --suffix .h
../IDE/bin/sprep --autodep *.spp --include ../include
# INFO similar to update, with --compare-first (still unstable)
update-compare:
cd ../include ; ../IDE/bin/sprep --compare-first --autodep iotk_auxmacros.spp --include . --suffix .h
../IDE/bin/sprep --autodep *.spp --compare-first --include ../include
# INFO creates a directory tmp/export containing few source files
export:
cd .. ; tools/export
# INFO builds the local library and some utilities
lib+util: loclib iotk_print_kinds.x iotk.x
# Special rules for selected files (keyword DEFINITION.filebase)
# Nothing found
print_info:
@echo " Package : Input/Output Tool Kit"
@echo " Version : 1.1.0development"
@echo " Authors : Giovanni Bussi"
@echo
@echo " type: make "
@echo " Possible 's are:"
@echo " info print a short help"
@echo " all make local library and all executables"
@echo " loclib make local library"
@echo " example1.x make program example1.x"
@echo " example2.x make program example2.x"
@echo " example3.x make program example3.x"
@echo " example4.x make program example4.x"
@echo " iotk_copy.x make program iotk_copy.x"
@echo " iotk.x make program iotk.x"
@echo " iotk_print_kinds.x make program iotk_print_kinds.x"
@echo " test2.x make program test2.x"
@echo " test3.x make program test3.x"
@echo " test4.x make program test4.x"
@echo " test5.x make program test5.x"
@echo " test6.x make program test6.x"
@echo " test7.x make program test7.x"
@echo " test8.x make program test8.x"
@echo " test9.x make program test9.x"
@echo " test.x make program test.x"
@echo " libiotk.a make local library (without the used libraries)"
@echo " libs make all the used libs"
@echo " make make local Makefile"
@echo " clean cleanup"
@echo " update updates all *.f90 files with preprocessor"
@echo " update-compare similar to update, with --compare-first (still unstable)"
@echo " export creates a directory tmp/export containing few source files"
@echo " lib+util builds the local library and some utilities"
@echo # Dependencies
example1.o : iotk_module.o
example2.o : iotk_module.o
example3.o : iotk_module.o
example4.o : iotk_module.o
iotk_attr+CHARACTER1_0.o : ../include/iotk_auxmacros.h
iotk_attr+CHARACTER1_0.o : ../include/iotk_config.h
iotk_attr+CHARACTER1_0.o : iotk_attr_interf.o
iotk_attr+CHARACTER1_0.o : iotk_base.o
iotk_attr+CHARACTER1_0.o : iotk_error_interf.o
iotk_attr+CHARACTER1_0.o : iotk_misc_interf.o
iotk_attr+CHARACTER1_0.o : iotk_str_interf.o
iotk_attr+COMPLEX1_0.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX1_0.o : ../include/iotk_config.h
iotk_attr+COMPLEX1_0.o : iotk_attr_interf.o
iotk_attr+COMPLEX1_0.o : iotk_base.o
iotk_attr+COMPLEX1_0.o : iotk_error_interf.o
iotk_attr+COMPLEX1_0.o : iotk_fmt_interf.o
iotk_attr+COMPLEX1_0.o : iotk_misc_interf.o
iotk_attr+COMPLEX1_0.o : iotk_str_interf.o
iotk_attr+COMPLEX1_0.o : iotk_xtox_interf.o
iotk_attr+COMPLEX1_3.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX1_3.o : ../include/iotk_config.h
iotk_attr+COMPLEX1_3.o : iotk_attr_interf.o
iotk_attr+COMPLEX1_3.o : iotk_base.o
iotk_attr+COMPLEX1_3.o : iotk_error_interf.o
iotk_attr+COMPLEX1_3.o : iotk_misc_interf.o
iotk_attr+COMPLEX1_3.o : iotk_str_interf.o
iotk_attr+COMPLEX1_6.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX1_6.o : ../include/iotk_config.h
iotk_attr+COMPLEX1_6.o : iotk_attr_interf.o
iotk_attr+COMPLEX1_6.o : iotk_base.o
iotk_attr+COMPLEX1_6.o : iotk_error_interf.o
iotk_attr+COMPLEX1_6.o : iotk_misc_interf.o
iotk_attr+COMPLEX1_6.o : iotk_str_interf.o
iotk_attr+COMPLEX2_0.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX2_0.o : ../include/iotk_config.h
iotk_attr+COMPLEX2_0.o : iotk_attr_interf.o
iotk_attr+COMPLEX2_0.o : iotk_base.o
iotk_attr+COMPLEX2_0.o : iotk_error_interf.o
iotk_attr+COMPLEX2_0.o : iotk_fmt_interf.o
iotk_attr+COMPLEX2_0.o : iotk_misc_interf.o
iotk_attr+COMPLEX2_0.o : iotk_str_interf.o
iotk_attr+COMPLEX2_0.o : iotk_xtox_interf.o
iotk_attr+COMPLEX2_3.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX2_3.o : ../include/iotk_config.h
iotk_attr+COMPLEX2_3.o : iotk_attr_interf.o
iotk_attr+COMPLEX2_3.o : iotk_base.o
iotk_attr+COMPLEX2_3.o : iotk_error_interf.o
iotk_attr+COMPLEX2_3.o : iotk_misc_interf.o
iotk_attr+COMPLEX2_3.o : iotk_str_interf.o
iotk_attr+COMPLEX2_6.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX2_6.o : ../include/iotk_config.h
iotk_attr+COMPLEX2_6.o : iotk_attr_interf.o
iotk_attr+COMPLEX2_6.o : iotk_base.o
iotk_attr+COMPLEX2_6.o : iotk_error_interf.o
iotk_attr+COMPLEX2_6.o : iotk_misc_interf.o
iotk_attr+COMPLEX2_6.o : iotk_str_interf.o
iotk_attr+COMPLEX3_0.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX3_0.o : ../include/iotk_config.h
iotk_attr+COMPLEX3_0.o : iotk_attr_interf.o
iotk_attr+COMPLEX3_0.o : iotk_base.o
iotk_attr+COMPLEX3_0.o : iotk_error_interf.o
iotk_attr+COMPLEX3_0.o : iotk_fmt_interf.o
iotk_attr+COMPLEX3_0.o : iotk_misc_interf.o
iotk_attr+COMPLEX3_0.o : iotk_str_interf.o
iotk_attr+COMPLEX3_0.o : iotk_xtox_interf.o
iotk_attr+COMPLEX3_3.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX3_3.o : ../include/iotk_config.h
iotk_attr+COMPLEX3_3.o : iotk_attr_interf.o
iotk_attr+COMPLEX3_3.o : iotk_base.o
iotk_attr+COMPLEX3_3.o : iotk_error_interf.o
iotk_attr+COMPLEX3_3.o : iotk_misc_interf.o
iotk_attr+COMPLEX3_3.o : iotk_str_interf.o
iotk_attr+COMPLEX3_6.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX3_6.o : ../include/iotk_config.h
iotk_attr+COMPLEX3_6.o : iotk_attr_interf.o
iotk_attr+COMPLEX3_6.o : iotk_base.o
iotk_attr+COMPLEX3_6.o : iotk_error_interf.o
iotk_attr+COMPLEX3_6.o : iotk_misc_interf.o
iotk_attr+COMPLEX3_6.o : iotk_str_interf.o
iotk_attr+COMPLEX4_0.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX4_0.o : ../include/iotk_config.h
iotk_attr+COMPLEX4_0.o : iotk_attr_interf.o
iotk_attr+COMPLEX4_0.o : iotk_base.o
iotk_attr+COMPLEX4_0.o : iotk_error_interf.o
iotk_attr+COMPLEX4_0.o : iotk_fmt_interf.o
iotk_attr+COMPLEX4_0.o : iotk_misc_interf.o
iotk_attr+COMPLEX4_0.o : iotk_str_interf.o
iotk_attr+COMPLEX4_0.o : iotk_xtox_interf.o
iotk_attr+COMPLEX4_3.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX4_3.o : ../include/iotk_config.h
iotk_attr+COMPLEX4_3.o : iotk_attr_interf.o
iotk_attr+COMPLEX4_3.o : iotk_base.o
iotk_attr+COMPLEX4_3.o : iotk_error_interf.o
iotk_attr+COMPLEX4_3.o : iotk_misc_interf.o
iotk_attr+COMPLEX4_3.o : iotk_str_interf.o
iotk_attr+COMPLEX4_6.o : ../include/iotk_auxmacros.h
iotk_attr+COMPLEX4_6.o : ../include/iotk_config.h
iotk_attr+COMPLEX4_6.o : iotk_attr_interf.o
iotk_attr+COMPLEX4_6.o : iotk_base.o
iotk_attr+COMPLEX4_6.o : iotk_error_interf.o
iotk_attr+COMPLEX4_6.o : iotk_misc_interf.o
iotk_attr+COMPLEX4_6.o : iotk_str_interf.o
iotk_attr+INTEGER1_0.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER1_0.o : ../include/iotk_config.h
iotk_attr+INTEGER1_0.o : iotk_attr_interf.o
iotk_attr+INTEGER1_0.o : iotk_base.o
iotk_attr+INTEGER1_0.o : iotk_error_interf.o
iotk_attr+INTEGER1_0.o : iotk_fmt_interf.o
iotk_attr+INTEGER1_0.o : iotk_misc_interf.o
iotk_attr+INTEGER1_0.o : iotk_str_interf.o
iotk_attr+INTEGER1_0.o : iotk_xtox_interf.o
iotk_attr+INTEGER1_3.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER1_3.o : ../include/iotk_config.h
iotk_attr+INTEGER1_3.o : iotk_attr_interf.o
iotk_attr+INTEGER1_3.o : iotk_base.o
iotk_attr+INTEGER1_3.o : iotk_error_interf.o
iotk_attr+INTEGER1_3.o : iotk_misc_interf.o
iotk_attr+INTEGER1_3.o : iotk_str_interf.o
iotk_attr+INTEGER1_6.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER1_6.o : ../include/iotk_config.h
iotk_attr+INTEGER1_6.o : iotk_attr_interf.o
iotk_attr+INTEGER1_6.o : iotk_base.o
iotk_attr+INTEGER1_6.o : iotk_error_interf.o
iotk_attr+INTEGER1_6.o : iotk_misc_interf.o
iotk_attr+INTEGER1_6.o : iotk_str_interf.o
iotk_attr+INTEGER2_0.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER2_0.o : ../include/iotk_config.h
iotk_attr+INTEGER2_0.o : iotk_attr_interf.o
iotk_attr+INTEGER2_0.o : iotk_base.o
iotk_attr+INTEGER2_0.o : iotk_error_interf.o
iotk_attr+INTEGER2_0.o : iotk_fmt_interf.o
iotk_attr+INTEGER2_0.o : iotk_misc_interf.o
iotk_attr+INTEGER2_0.o : iotk_str_interf.o
iotk_attr+INTEGER2_0.o : iotk_xtox_interf.o
iotk_attr+INTEGER2_3.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER2_3.o : ../include/iotk_config.h
iotk_attr+INTEGER2_3.o : iotk_attr_interf.o
iotk_attr+INTEGER2_3.o : iotk_base.o
iotk_attr+INTEGER2_3.o : iotk_error_interf.o
iotk_attr+INTEGER2_3.o : iotk_misc_interf.o
iotk_attr+INTEGER2_3.o : iotk_str_interf.o
iotk_attr+INTEGER2_6.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER2_6.o : ../include/iotk_config.h
iotk_attr+INTEGER2_6.o : iotk_attr_interf.o
iotk_attr+INTEGER2_6.o : iotk_base.o
iotk_attr+INTEGER2_6.o : iotk_error_interf.o
iotk_attr+INTEGER2_6.o : iotk_misc_interf.o
iotk_attr+INTEGER2_6.o : iotk_str_interf.o
iotk_attr+INTEGER3_0.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER3_0.o : ../include/iotk_config.h
iotk_attr+INTEGER3_0.o : iotk_attr_interf.o
iotk_attr+INTEGER3_0.o : iotk_base.o
iotk_attr+INTEGER3_0.o : iotk_error_interf.o
iotk_attr+INTEGER3_0.o : iotk_fmt_interf.o
iotk_attr+INTEGER3_0.o : iotk_misc_interf.o
iotk_attr+INTEGER3_0.o : iotk_str_interf.o
iotk_attr+INTEGER3_0.o : iotk_xtox_interf.o
iotk_attr+INTEGER3_3.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER3_3.o : ../include/iotk_config.h
iotk_attr+INTEGER3_3.o : iotk_attr_interf.o
iotk_attr+INTEGER3_3.o : iotk_base.o
iotk_attr+INTEGER3_3.o : iotk_error_interf.o
iotk_attr+INTEGER3_3.o : iotk_misc_interf.o
iotk_attr+INTEGER3_3.o : iotk_str_interf.o
iotk_attr+INTEGER3_6.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER3_6.o : ../include/iotk_config.h
iotk_attr+INTEGER3_6.o : iotk_attr_interf.o
iotk_attr+INTEGER3_6.o : iotk_base.o
iotk_attr+INTEGER3_6.o : iotk_error_interf.o
iotk_attr+INTEGER3_6.o : iotk_misc_interf.o
iotk_attr+INTEGER3_6.o : iotk_str_interf.o
iotk_attr+INTEGER4_0.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER4_0.o : ../include/iotk_config.h
iotk_attr+INTEGER4_0.o : iotk_attr_interf.o
iotk_attr+INTEGER4_0.o : iotk_base.o
iotk_attr+INTEGER4_0.o : iotk_error_interf.o
iotk_attr+INTEGER4_0.o : iotk_fmt_interf.o
iotk_attr+INTEGER4_0.o : iotk_misc_interf.o
iotk_attr+INTEGER4_0.o : iotk_str_interf.o
iotk_attr+INTEGER4_0.o : iotk_xtox_interf.o
iotk_attr+INTEGER4_3.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER4_3.o : ../include/iotk_config.h
iotk_attr+INTEGER4_3.o : iotk_attr_interf.o
iotk_attr+INTEGER4_3.o : iotk_base.o
iotk_attr+INTEGER4_3.o : iotk_error_interf.o
iotk_attr+INTEGER4_3.o : iotk_misc_interf.o
iotk_attr+INTEGER4_3.o : iotk_str_interf.o
iotk_attr+INTEGER4_6.o : ../include/iotk_auxmacros.h
iotk_attr+INTEGER4_6.o : ../include/iotk_config.h
iotk_attr+INTEGER4_6.o : iotk_attr_interf.o
iotk_attr+INTEGER4_6.o : iotk_base.o
iotk_attr+INTEGER4_6.o : iotk_error_interf.o
iotk_attr+INTEGER4_6.o : iotk_misc_interf.o
iotk_attr+INTEGER4_6.o : iotk_str_interf.o
iotk_attr_interf.o : ../include/iotk_auxmacros.h
iotk_attr_interf.o : ../include/iotk_config.h
iotk_attr_interf.o : iotk_base.o
iotk_attr+LOGICAL1_0.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL1_0.o : ../include/iotk_config.h
iotk_attr+LOGICAL1_0.o : iotk_attr_interf.o
iotk_attr+LOGICAL1_0.o : iotk_base.o
iotk_attr+LOGICAL1_0.o : iotk_error_interf.o
iotk_attr+LOGICAL1_0.o : iotk_fmt_interf.o
iotk_attr+LOGICAL1_0.o : iotk_misc_interf.o
iotk_attr+LOGICAL1_0.o : iotk_str_interf.o
iotk_attr+LOGICAL1_0.o : iotk_xtox_interf.o
iotk_attr+LOGICAL1_3.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL1_3.o : ../include/iotk_config.h
iotk_attr+LOGICAL1_3.o : iotk_attr_interf.o
iotk_attr+LOGICAL1_3.o : iotk_base.o
iotk_attr+LOGICAL1_3.o : iotk_error_interf.o
iotk_attr+LOGICAL1_3.o : iotk_misc_interf.o
iotk_attr+LOGICAL1_3.o : iotk_str_interf.o
iotk_attr+LOGICAL1_6.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL1_6.o : ../include/iotk_config.h
iotk_attr+LOGICAL1_6.o : iotk_attr_interf.o
iotk_attr+LOGICAL1_6.o : iotk_base.o
iotk_attr+LOGICAL1_6.o : iotk_error_interf.o
iotk_attr+LOGICAL1_6.o : iotk_misc_interf.o
iotk_attr+LOGICAL1_6.o : iotk_str_interf.o
iotk_attr+LOGICAL2_0.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL2_0.o : ../include/iotk_config.h
iotk_attr+LOGICAL2_0.o : iotk_attr_interf.o
iotk_attr+LOGICAL2_0.o : iotk_base.o
iotk_attr+LOGICAL2_0.o : iotk_error_interf.o
iotk_attr+LOGICAL2_0.o : iotk_fmt_interf.o
iotk_attr+LOGICAL2_0.o : iotk_misc_interf.o
iotk_attr+LOGICAL2_0.o : iotk_str_interf.o
iotk_attr+LOGICAL2_0.o : iotk_xtox_interf.o
iotk_attr+LOGICAL2_3.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL2_3.o : ../include/iotk_config.h
iotk_attr+LOGICAL2_3.o : iotk_attr_interf.o
iotk_attr+LOGICAL2_3.o : iotk_base.o
iotk_attr+LOGICAL2_3.o : iotk_error_interf.o
iotk_attr+LOGICAL2_3.o : iotk_misc_interf.o
iotk_attr+LOGICAL2_3.o : iotk_str_interf.o
iotk_attr+LOGICAL2_6.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL2_6.o : ../include/iotk_config.h
iotk_attr+LOGICAL2_6.o : iotk_attr_interf.o
iotk_attr+LOGICAL2_6.o : iotk_base.o
iotk_attr+LOGICAL2_6.o : iotk_error_interf.o
iotk_attr+LOGICAL2_6.o : iotk_misc_interf.o
iotk_attr+LOGICAL2_6.o : iotk_str_interf.o
iotk_attr+LOGICAL3_0.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL3_0.o : ../include/iotk_config.h
iotk_attr+LOGICAL3_0.o : iotk_attr_interf.o
iotk_attr+LOGICAL3_0.o : iotk_base.o
iotk_attr+LOGICAL3_0.o : iotk_error_interf.o
iotk_attr+LOGICAL3_0.o : iotk_fmt_interf.o
iotk_attr+LOGICAL3_0.o : iotk_misc_interf.o
iotk_attr+LOGICAL3_0.o : iotk_str_interf.o
iotk_attr+LOGICAL3_0.o : iotk_xtox_interf.o
iotk_attr+LOGICAL3_3.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL3_3.o : ../include/iotk_config.h
iotk_attr+LOGICAL3_3.o : iotk_attr_interf.o
iotk_attr+LOGICAL3_3.o : iotk_base.o
iotk_attr+LOGICAL3_3.o : iotk_error_interf.o
iotk_attr+LOGICAL3_3.o : iotk_misc_interf.o
iotk_attr+LOGICAL3_3.o : iotk_str_interf.o
iotk_attr+LOGICAL3_6.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL3_6.o : ../include/iotk_config.h
iotk_attr+LOGICAL3_6.o : iotk_attr_interf.o
iotk_attr+LOGICAL3_6.o : iotk_base.o
iotk_attr+LOGICAL3_6.o : iotk_error_interf.o
iotk_attr+LOGICAL3_6.o : iotk_misc_interf.o
iotk_attr+LOGICAL3_6.o : iotk_str_interf.o
iotk_attr+LOGICAL4_0.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL4_0.o : ../include/iotk_config.h
iotk_attr+LOGICAL4_0.o : iotk_attr_interf.o
iotk_attr+LOGICAL4_0.o : iotk_base.o
iotk_attr+LOGICAL4_0.o : iotk_error_interf.o
iotk_attr+LOGICAL4_0.o : iotk_fmt_interf.o
iotk_attr+LOGICAL4_0.o : iotk_misc_interf.o
iotk_attr+LOGICAL4_0.o : iotk_str_interf.o
iotk_attr+LOGICAL4_0.o : iotk_xtox_interf.o
iotk_attr+LOGICAL4_3.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL4_3.o : ../include/iotk_config.h
iotk_attr+LOGICAL4_3.o : iotk_attr_interf.o
iotk_attr+LOGICAL4_3.o : iotk_base.o
iotk_attr+LOGICAL4_3.o : iotk_error_interf.o
iotk_attr+LOGICAL4_3.o : iotk_misc_interf.o
iotk_attr+LOGICAL4_3.o : iotk_str_interf.o
iotk_attr+LOGICAL4_6.o : ../include/iotk_auxmacros.h
iotk_attr+LOGICAL4_6.o : ../include/iotk_config.h
iotk_attr+LOGICAL4_6.o : iotk_attr_interf.o
iotk_attr+LOGICAL4_6.o : iotk_base.o
iotk_attr+LOGICAL4_6.o : iotk_error_interf.o
iotk_attr+LOGICAL4_6.o : iotk_misc_interf.o
iotk_attr+LOGICAL4_6.o : iotk_str_interf.o
iotk_attr.o : ../include/iotk_auxmacros.h
iotk_attr.o : ../include/iotk_config.h
iotk_attr+REAL1_0.o : ../include/iotk_auxmacros.h
iotk_attr+REAL1_0.o : ../include/iotk_config.h
iotk_attr+REAL1_0.o : iotk_attr_interf.o
iotk_attr+REAL1_0.o : iotk_base.o
iotk_attr+REAL1_0.o : iotk_error_interf.o
iotk_attr+REAL1_0.o : iotk_fmt_interf.o
iotk_attr+REAL1_0.o : iotk_misc_interf.o
iotk_attr+REAL1_0.o : iotk_str_interf.o
iotk_attr+REAL1_0.o : iotk_xtox_interf.o
iotk_attr+REAL1_3.o : ../include/iotk_auxmacros.h
iotk_attr+REAL1_3.o : ../include/iotk_config.h
iotk_attr+REAL1_3.o : iotk_attr_interf.o
iotk_attr+REAL1_3.o : iotk_base.o
iotk_attr+REAL1_3.o : iotk_error_interf.o
iotk_attr+REAL1_3.o : iotk_misc_interf.o
iotk_attr+REAL1_3.o : iotk_str_interf.o
iotk_attr+REAL1_6.o : ../include/iotk_auxmacros.h
iotk_attr+REAL1_6.o : ../include/iotk_config.h
iotk_attr+REAL1_6.o : iotk_attr_interf.o
iotk_attr+REAL1_6.o : iotk_base.o
iotk_attr+REAL1_6.o : iotk_error_interf.o
iotk_attr+REAL1_6.o : iotk_misc_interf.o
iotk_attr+REAL1_6.o : iotk_str_interf.o
iotk_attr+REAL2_0.o : ../include/iotk_auxmacros.h
iotk_attr+REAL2_0.o : ../include/iotk_config.h
iotk_attr+REAL2_0.o : iotk_attr_interf.o
iotk_attr+REAL2_0.o : iotk_base.o
iotk_attr+REAL2_0.o : iotk_error_interf.o
iotk_attr+REAL2_0.o : iotk_fmt_interf.o
iotk_attr+REAL2_0.o : iotk_misc_interf.o
iotk_attr+REAL2_0.o : iotk_str_interf.o
iotk_attr+REAL2_0.o : iotk_xtox_interf.o
iotk_attr+REAL2_3.o : ../include/iotk_auxmacros.h
iotk_attr+REAL2_3.o : ../include/iotk_config.h
iotk_attr+REAL2_3.o : iotk_attr_interf.o
iotk_attr+REAL2_3.o : iotk_base.o
iotk_attr+REAL2_3.o : iotk_error_interf.o
iotk_attr+REAL2_3.o : iotk_misc_interf.o
iotk_attr+REAL2_3.o : iotk_str_interf.o
iotk_attr+REAL2_6.o : ../include/iotk_auxmacros.h
iotk_attr+REAL2_6.o : ../include/iotk_config.h
iotk_attr+REAL2_6.o : iotk_attr_interf.o
iotk_attr+REAL2_6.o : iotk_base.o
iotk_attr+REAL2_6.o : iotk_error_interf.o
iotk_attr+REAL2_6.o : iotk_misc_interf.o
iotk_attr+REAL2_6.o : iotk_str_interf.o
iotk_attr+REAL3_0.o : ../include/iotk_auxmacros.h
iotk_attr+REAL3_0.o : ../include/iotk_config.h
iotk_attr+REAL3_0.o : iotk_attr_interf.o
iotk_attr+REAL3_0.o : iotk_base.o
iotk_attr+REAL3_0.o : iotk_error_interf.o
iotk_attr+REAL3_0.o : iotk_fmt_interf.o
iotk_attr+REAL3_0.o : iotk_misc_interf.o
iotk_attr+REAL3_0.o : iotk_str_interf.o
iotk_attr+REAL3_0.o : iotk_xtox_interf.o
iotk_attr+REAL3_3.o : ../include/iotk_auxmacros.h
iotk_attr+REAL3_3.o : ../include/iotk_config.h
iotk_attr+REAL3_3.o : iotk_attr_interf.o
iotk_attr+REAL3_3.o : iotk_base.o
iotk_attr+REAL3_3.o : iotk_error_interf.o
iotk_attr+REAL3_3.o : iotk_misc_interf.o
iotk_attr+REAL3_3.o : iotk_str_interf.o
iotk_attr+REAL3_6.o : ../include/iotk_auxmacros.h
iotk_attr+REAL3_6.o : ../include/iotk_config.h
iotk_attr+REAL3_6.o : iotk_attr_interf.o
iotk_attr+REAL3_6.o : iotk_base.o
iotk_attr+REAL3_6.o : iotk_error_interf.o
iotk_attr+REAL3_6.o : iotk_misc_interf.o
iotk_attr+REAL3_6.o : iotk_str_interf.o
iotk_attr+REAL4_0.o : ../include/iotk_auxmacros.h
iotk_attr+REAL4_0.o : ../include/iotk_config.h
iotk_attr+REAL4_0.o : iotk_attr_interf.o
iotk_attr+REAL4_0.o : iotk_base.o
iotk_attr+REAL4_0.o : iotk_error_interf.o
iotk_attr+REAL4_0.o : iotk_fmt_interf.o
iotk_attr+REAL4_0.o : iotk_misc_interf.o
iotk_attr+REAL4_0.o : iotk_str_interf.o
iotk_attr+REAL4_0.o : iotk_xtox_interf.o
iotk_attr+REAL4_3.o : ../include/iotk_auxmacros.h
iotk_attr+REAL4_3.o : ../include/iotk_config.h
iotk_attr+REAL4_3.o : iotk_attr_interf.o
iotk_attr+REAL4_3.o : iotk_base.o
iotk_attr+REAL4_3.o : iotk_error_interf.o
iotk_attr+REAL4_3.o : iotk_misc_interf.o
iotk_attr+REAL4_3.o : iotk_str_interf.o
iotk_attr+REAL4_6.o : ../include/iotk_auxmacros.h
iotk_attr+REAL4_6.o : ../include/iotk_config.h
iotk_attr+REAL4_6.o : iotk_attr_interf.o
iotk_attr+REAL4_6.o : iotk_base.o
iotk_attr+REAL4_6.o : iotk_error_interf.o
iotk_attr+REAL4_6.o : iotk_misc_interf.o
iotk_attr+REAL4_6.o : iotk_str_interf.o
iotk_base.o : ../include/iotk_auxmacros.h
iotk_base.o : ../include/iotk_config.h
iotk_copy.o : iotk_files_interf.o
iotk_copy.o : iotk_module.o
iotk_dat+CHARACTER1_0.o : ../include/iotk_auxmacros.h
iotk_dat+CHARACTER1_0.o : ../include/iotk_config.h
iotk_dat+CHARACTER1_0.o : iotk_attr_interf.o
iotk_dat+CHARACTER1_0.o : iotk_base.o
iotk_dat+CHARACTER1_0.o : iotk_dat_interf.o
iotk_dat+CHARACTER1_0.o : iotk_error_interf.o
iotk_dat+CHARACTER1_0.o : iotk_fmt_interf.o
iotk_dat+CHARACTER1_0.o : iotk_misc_interf.o
iotk_dat+CHARACTER1_0.o : iotk_scan_interf.o
iotk_dat+CHARACTER1_0.o : iotk_stream_interf.o
iotk_dat+CHARACTER1_0.o : iotk_str_interf.o
iotk_dat+CHARACTER1_0.o : iotk_unit_interf.o
iotk_dat+CHARACTER1_0.o : iotk_write_interf.o
iotk_dat+CHARACTER1_3.o : ../include/iotk_auxmacros.h
iotk_dat+CHARACTER1_3.o : ../include/iotk_config.h
iotk_dat+CHARACTER1_3.o : iotk_attr_interf.o
iotk_dat+CHARACTER1_3.o : iotk_base.o
iotk_dat+CHARACTER1_3.o : iotk_dat_interf.o
iotk_dat+CHARACTER1_3.o : iotk_error_interf.o
iotk_dat+CHARACTER1_3.o : iotk_fmt_interf.o
iotk_dat+CHARACTER1_3.o : iotk_misc_interf.o
iotk_dat+CHARACTER1_3.o : iotk_scan_interf.o
iotk_dat+CHARACTER1_3.o : iotk_str_interf.o
iotk_dat+CHARACTER1_3.o : iotk_unit_interf.o
iotk_dat+CHARACTER1_3.o : iotk_write_interf.o
iotk_dat+CHARACTER1_6.o : ../include/iotk_auxmacros.h
iotk_dat+CHARACTER1_6.o : ../include/iotk_config.h
iotk_dat+CHARACTER1_6.o : iotk_attr_interf.o
iotk_dat+CHARACTER1_6.o : iotk_base.o
iotk_dat+CHARACTER1_6.o : iotk_dat_interf.o
iotk_dat+CHARACTER1_6.o : iotk_error_interf.o
iotk_dat+CHARACTER1_6.o : iotk_fmt_interf.o
iotk_dat+CHARACTER1_6.o : iotk_misc_interf.o
iotk_dat+CHARACTER1_6.o : iotk_scan_interf.o
iotk_dat+CHARACTER1_6.o : iotk_str_interf.o
iotk_dat+CHARACTER1_6.o : iotk_unit_interf.o
iotk_dat+CHARACTER1_6.o : iotk_write_interf.o
iotk_dat+COMPLEX1_0.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX1_0.o : ../include/iotk_config.h
iotk_dat+COMPLEX1_0.o : iotk_attr_interf.o
iotk_dat+COMPLEX1_0.o : iotk_base.o
iotk_dat+COMPLEX1_0.o : iotk_dat_interf.o
iotk_dat+COMPLEX1_0.o : iotk_error_interf.o
iotk_dat+COMPLEX1_0.o : iotk_fmt_interf.o
iotk_dat+COMPLEX1_0.o : iotk_misc_interf.o
iotk_dat+COMPLEX1_0.o : iotk_scan_interf.o
iotk_dat+COMPLEX1_0.o : iotk_stream_interf.o
iotk_dat+COMPLEX1_0.o : iotk_str_interf.o
iotk_dat+COMPLEX1_0.o : iotk_unit_interf.o
iotk_dat+COMPLEX1_0.o : iotk_write_interf.o
iotk_dat+COMPLEX1_3.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX1_3.o : ../include/iotk_config.h
iotk_dat+COMPLEX1_3.o : iotk_attr_interf.o
iotk_dat+COMPLEX1_3.o : iotk_base.o
iotk_dat+COMPLEX1_3.o : iotk_dat_interf.o
iotk_dat+COMPLEX1_3.o : iotk_error_interf.o
iotk_dat+COMPLEX1_3.o : iotk_fmt_interf.o
iotk_dat+COMPLEX1_3.o : iotk_misc_interf.o
iotk_dat+COMPLEX1_3.o : iotk_scan_interf.o
iotk_dat+COMPLEX1_3.o : iotk_str_interf.o
iotk_dat+COMPLEX1_3.o : iotk_unit_interf.o
iotk_dat+COMPLEX1_3.o : iotk_write_interf.o
iotk_dat+COMPLEX1_6.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX1_6.o : ../include/iotk_config.h
iotk_dat+COMPLEX1_6.o : iotk_attr_interf.o
iotk_dat+COMPLEX1_6.o : iotk_base.o
iotk_dat+COMPLEX1_6.o : iotk_dat_interf.o
iotk_dat+COMPLEX1_6.o : iotk_error_interf.o
iotk_dat+COMPLEX1_6.o : iotk_fmt_interf.o
iotk_dat+COMPLEX1_6.o : iotk_misc_interf.o
iotk_dat+COMPLEX1_6.o : iotk_scan_interf.o
iotk_dat+COMPLEX1_6.o : iotk_str_interf.o
iotk_dat+COMPLEX1_6.o : iotk_unit_interf.o
iotk_dat+COMPLEX1_6.o : iotk_write_interf.o
iotk_dat+COMPLEX2_0.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX2_0.o : ../include/iotk_config.h
iotk_dat+COMPLEX2_0.o : iotk_attr_interf.o
iotk_dat+COMPLEX2_0.o : iotk_base.o
iotk_dat+COMPLEX2_0.o : iotk_dat_interf.o
iotk_dat+COMPLEX2_0.o : iotk_error_interf.o
iotk_dat+COMPLEX2_0.o : iotk_fmt_interf.o
iotk_dat+COMPLEX2_0.o : iotk_misc_interf.o
iotk_dat+COMPLEX2_0.o : iotk_scan_interf.o
iotk_dat+COMPLEX2_0.o : iotk_stream_interf.o
iotk_dat+COMPLEX2_0.o : iotk_str_interf.o
iotk_dat+COMPLEX2_0.o : iotk_unit_interf.o
iotk_dat+COMPLEX2_0.o : iotk_write_interf.o
iotk_dat+COMPLEX2_3.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX2_3.o : ../include/iotk_config.h
iotk_dat+COMPLEX2_3.o : iotk_attr_interf.o
iotk_dat+COMPLEX2_3.o : iotk_base.o
iotk_dat+COMPLEX2_3.o : iotk_dat_interf.o
iotk_dat+COMPLEX2_3.o : iotk_error_interf.o
iotk_dat+COMPLEX2_3.o : iotk_fmt_interf.o
iotk_dat+COMPLEX2_3.o : iotk_misc_interf.o
iotk_dat+COMPLEX2_3.o : iotk_scan_interf.o
iotk_dat+COMPLEX2_3.o : iotk_str_interf.o
iotk_dat+COMPLEX2_3.o : iotk_unit_interf.o
iotk_dat+COMPLEX2_3.o : iotk_write_interf.o
iotk_dat+COMPLEX2_6.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX2_6.o : ../include/iotk_config.h
iotk_dat+COMPLEX2_6.o : iotk_attr_interf.o
iotk_dat+COMPLEX2_6.o : iotk_base.o
iotk_dat+COMPLEX2_6.o : iotk_dat_interf.o
iotk_dat+COMPLEX2_6.o : iotk_error_interf.o
iotk_dat+COMPLEX2_6.o : iotk_fmt_interf.o
iotk_dat+COMPLEX2_6.o : iotk_misc_interf.o
iotk_dat+COMPLEX2_6.o : iotk_scan_interf.o
iotk_dat+COMPLEX2_6.o : iotk_str_interf.o
iotk_dat+COMPLEX2_6.o : iotk_unit_interf.o
iotk_dat+COMPLEX2_6.o : iotk_write_interf.o
iotk_dat+COMPLEX3_0.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX3_0.o : ../include/iotk_config.h
iotk_dat+COMPLEX3_0.o : iotk_attr_interf.o
iotk_dat+COMPLEX3_0.o : iotk_base.o
iotk_dat+COMPLEX3_0.o : iotk_dat_interf.o
iotk_dat+COMPLEX3_0.o : iotk_error_interf.o
iotk_dat+COMPLEX3_0.o : iotk_fmt_interf.o
iotk_dat+COMPLEX3_0.o : iotk_misc_interf.o
iotk_dat+COMPLEX3_0.o : iotk_scan_interf.o
iotk_dat+COMPLEX3_0.o : iotk_stream_interf.o
iotk_dat+COMPLEX3_0.o : iotk_str_interf.o
iotk_dat+COMPLEX3_0.o : iotk_unit_interf.o
iotk_dat+COMPLEX3_0.o : iotk_write_interf.o
iotk_dat+COMPLEX3_3.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX3_3.o : ../include/iotk_config.h
iotk_dat+COMPLEX3_3.o : iotk_attr_interf.o
iotk_dat+COMPLEX3_3.o : iotk_base.o
iotk_dat+COMPLEX3_3.o : iotk_dat_interf.o
iotk_dat+COMPLEX3_3.o : iotk_error_interf.o
iotk_dat+COMPLEX3_3.o : iotk_fmt_interf.o
iotk_dat+COMPLEX3_3.o : iotk_misc_interf.o
iotk_dat+COMPLEX3_3.o : iotk_scan_interf.o
iotk_dat+COMPLEX3_3.o : iotk_str_interf.o
iotk_dat+COMPLEX3_3.o : iotk_unit_interf.o
iotk_dat+COMPLEX3_3.o : iotk_write_interf.o
iotk_dat+COMPLEX3_6.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX3_6.o : ../include/iotk_config.h
iotk_dat+COMPLEX3_6.o : iotk_attr_interf.o
iotk_dat+COMPLEX3_6.o : iotk_base.o
iotk_dat+COMPLEX3_6.o : iotk_dat_interf.o
iotk_dat+COMPLEX3_6.o : iotk_error_interf.o
iotk_dat+COMPLEX3_6.o : iotk_fmt_interf.o
iotk_dat+COMPLEX3_6.o : iotk_misc_interf.o
iotk_dat+COMPLEX3_6.o : iotk_scan_interf.o
iotk_dat+COMPLEX3_6.o : iotk_str_interf.o
iotk_dat+COMPLEX3_6.o : iotk_unit_interf.o
iotk_dat+COMPLEX3_6.o : iotk_write_interf.o
iotk_dat+COMPLEX4_0.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX4_0.o : ../include/iotk_config.h
iotk_dat+COMPLEX4_0.o : iotk_attr_interf.o
iotk_dat+COMPLEX4_0.o : iotk_base.o
iotk_dat+COMPLEX4_0.o : iotk_dat_interf.o
iotk_dat+COMPLEX4_0.o : iotk_error_interf.o
iotk_dat+COMPLEX4_0.o : iotk_fmt_interf.o
iotk_dat+COMPLEX4_0.o : iotk_misc_interf.o
iotk_dat+COMPLEX4_0.o : iotk_scan_interf.o
iotk_dat+COMPLEX4_0.o : iotk_stream_interf.o
iotk_dat+COMPLEX4_0.o : iotk_str_interf.o
iotk_dat+COMPLEX4_0.o : iotk_unit_interf.o
iotk_dat+COMPLEX4_0.o : iotk_write_interf.o
iotk_dat+COMPLEX4_3.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX4_3.o : ../include/iotk_config.h
iotk_dat+COMPLEX4_3.o : iotk_attr_interf.o
iotk_dat+COMPLEX4_3.o : iotk_base.o
iotk_dat+COMPLEX4_3.o : iotk_dat_interf.o
iotk_dat+COMPLEX4_3.o : iotk_error_interf.o
iotk_dat+COMPLEX4_3.o : iotk_fmt_interf.o
iotk_dat+COMPLEX4_3.o : iotk_misc_interf.o
iotk_dat+COMPLEX4_3.o : iotk_scan_interf.o
iotk_dat+COMPLEX4_3.o : iotk_str_interf.o
iotk_dat+COMPLEX4_3.o : iotk_unit_interf.o
iotk_dat+COMPLEX4_3.o : iotk_write_interf.o
iotk_dat+COMPLEX4_6.o : ../include/iotk_auxmacros.h
iotk_dat+COMPLEX4_6.o : ../include/iotk_config.h
iotk_dat+COMPLEX4_6.o : iotk_attr_interf.o
iotk_dat+COMPLEX4_6.o : iotk_base.o
iotk_dat+COMPLEX4_6.o : iotk_dat_interf.o
iotk_dat+COMPLEX4_6.o : iotk_error_interf.o
iotk_dat+COMPLEX4_6.o : iotk_fmt_interf.o
iotk_dat+COMPLEX4_6.o : iotk_misc_interf.o
iotk_dat+COMPLEX4_6.o : iotk_scan_interf.o
iotk_dat+COMPLEX4_6.o : iotk_str_interf.o
iotk_dat+COMPLEX4_6.o : iotk_unit_interf.o
iotk_dat+COMPLEX4_6.o : iotk_write_interf.o
iotk_dat+INTEGER1_0.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER1_0.o : ../include/iotk_config.h
iotk_dat+INTEGER1_0.o : iotk_attr_interf.o
iotk_dat+INTEGER1_0.o : iotk_base.o
iotk_dat+INTEGER1_0.o : iotk_dat_interf.o
iotk_dat+INTEGER1_0.o : iotk_error_interf.o
iotk_dat+INTEGER1_0.o : iotk_fmt_interf.o
iotk_dat+INTEGER1_0.o : iotk_misc_interf.o
iotk_dat+INTEGER1_0.o : iotk_scan_interf.o
iotk_dat+INTEGER1_0.o : iotk_stream_interf.o
iotk_dat+INTEGER1_0.o : iotk_str_interf.o
iotk_dat+INTEGER1_0.o : iotk_unit_interf.o
iotk_dat+INTEGER1_0.o : iotk_write_interf.o
iotk_dat+INTEGER1_3.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER1_3.o : ../include/iotk_config.h
iotk_dat+INTEGER1_3.o : iotk_attr_interf.o
iotk_dat+INTEGER1_3.o : iotk_base.o
iotk_dat+INTEGER1_3.o : iotk_dat_interf.o
iotk_dat+INTEGER1_3.o : iotk_error_interf.o
iotk_dat+INTEGER1_3.o : iotk_fmt_interf.o
iotk_dat+INTEGER1_3.o : iotk_misc_interf.o
iotk_dat+INTEGER1_3.o : iotk_scan_interf.o
iotk_dat+INTEGER1_3.o : iotk_str_interf.o
iotk_dat+INTEGER1_3.o : iotk_unit_interf.o
iotk_dat+INTEGER1_3.o : iotk_write_interf.o
iotk_dat+INTEGER1_6.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER1_6.o : ../include/iotk_config.h
iotk_dat+INTEGER1_6.o : iotk_attr_interf.o
iotk_dat+INTEGER1_6.o : iotk_base.o
iotk_dat+INTEGER1_6.o : iotk_dat_interf.o
iotk_dat+INTEGER1_6.o : iotk_error_interf.o
iotk_dat+INTEGER1_6.o : iotk_fmt_interf.o
iotk_dat+INTEGER1_6.o : iotk_misc_interf.o
iotk_dat+INTEGER1_6.o : iotk_scan_interf.o
iotk_dat+INTEGER1_6.o : iotk_str_interf.o
iotk_dat+INTEGER1_6.o : iotk_unit_interf.o
iotk_dat+INTEGER1_6.o : iotk_write_interf.o
iotk_dat+INTEGER2_0.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER2_0.o : ../include/iotk_config.h
iotk_dat+INTEGER2_0.o : iotk_attr_interf.o
iotk_dat+INTEGER2_0.o : iotk_base.o
iotk_dat+INTEGER2_0.o : iotk_dat_interf.o
iotk_dat+INTEGER2_0.o : iotk_error_interf.o
iotk_dat+INTEGER2_0.o : iotk_fmt_interf.o
iotk_dat+INTEGER2_0.o : iotk_misc_interf.o
iotk_dat+INTEGER2_0.o : iotk_scan_interf.o
iotk_dat+INTEGER2_0.o : iotk_stream_interf.o
iotk_dat+INTEGER2_0.o : iotk_str_interf.o
iotk_dat+INTEGER2_0.o : iotk_unit_interf.o
iotk_dat+INTEGER2_0.o : iotk_write_interf.o
iotk_dat+INTEGER2_3.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER2_3.o : ../include/iotk_config.h
iotk_dat+INTEGER2_3.o : iotk_attr_interf.o
iotk_dat+INTEGER2_3.o : iotk_base.o
iotk_dat+INTEGER2_3.o : iotk_dat_interf.o
iotk_dat+INTEGER2_3.o : iotk_error_interf.o
iotk_dat+INTEGER2_3.o : iotk_fmt_interf.o
iotk_dat+INTEGER2_3.o : iotk_misc_interf.o
iotk_dat+INTEGER2_3.o : iotk_scan_interf.o
iotk_dat+INTEGER2_3.o : iotk_str_interf.o
iotk_dat+INTEGER2_3.o : iotk_unit_interf.o
iotk_dat+INTEGER2_3.o : iotk_write_interf.o
iotk_dat+INTEGER2_6.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER2_6.o : ../include/iotk_config.h
iotk_dat+INTEGER2_6.o : iotk_attr_interf.o
iotk_dat+INTEGER2_6.o : iotk_base.o
iotk_dat+INTEGER2_6.o : iotk_dat_interf.o
iotk_dat+INTEGER2_6.o : iotk_error_interf.o
iotk_dat+INTEGER2_6.o : iotk_fmt_interf.o
iotk_dat+INTEGER2_6.o : iotk_misc_interf.o
iotk_dat+INTEGER2_6.o : iotk_scan_interf.o
iotk_dat+INTEGER2_6.o : iotk_str_interf.o
iotk_dat+INTEGER2_6.o : iotk_unit_interf.o
iotk_dat+INTEGER2_6.o : iotk_write_interf.o
iotk_dat+INTEGER3_0.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER3_0.o : ../include/iotk_config.h
iotk_dat+INTEGER3_0.o : iotk_attr_interf.o
iotk_dat+INTEGER3_0.o : iotk_base.o
iotk_dat+INTEGER3_0.o : iotk_dat_interf.o
iotk_dat+INTEGER3_0.o : iotk_error_interf.o
iotk_dat+INTEGER3_0.o : iotk_fmt_interf.o
iotk_dat+INTEGER3_0.o : iotk_misc_interf.o
iotk_dat+INTEGER3_0.o : iotk_scan_interf.o
iotk_dat+INTEGER3_0.o : iotk_stream_interf.o
iotk_dat+INTEGER3_0.o : iotk_str_interf.o
iotk_dat+INTEGER3_0.o : iotk_unit_interf.o
iotk_dat+INTEGER3_0.o : iotk_write_interf.o
iotk_dat+INTEGER3_3.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER3_3.o : ../include/iotk_config.h
iotk_dat+INTEGER3_3.o : iotk_attr_interf.o
iotk_dat+INTEGER3_3.o : iotk_base.o
iotk_dat+INTEGER3_3.o : iotk_dat_interf.o
iotk_dat+INTEGER3_3.o : iotk_error_interf.o
iotk_dat+INTEGER3_3.o : iotk_fmt_interf.o
iotk_dat+INTEGER3_3.o : iotk_misc_interf.o
iotk_dat+INTEGER3_3.o : iotk_scan_interf.o
iotk_dat+INTEGER3_3.o : iotk_str_interf.o
iotk_dat+INTEGER3_3.o : iotk_unit_interf.o
iotk_dat+INTEGER3_3.o : iotk_write_interf.o
iotk_dat+INTEGER3_6.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER3_6.o : ../include/iotk_config.h
iotk_dat+INTEGER3_6.o : iotk_attr_interf.o
iotk_dat+INTEGER3_6.o : iotk_base.o
iotk_dat+INTEGER3_6.o : iotk_dat_interf.o
iotk_dat+INTEGER3_6.o : iotk_error_interf.o
iotk_dat+INTEGER3_6.o : iotk_fmt_interf.o
iotk_dat+INTEGER3_6.o : iotk_misc_interf.o
iotk_dat+INTEGER3_6.o : iotk_scan_interf.o
iotk_dat+INTEGER3_6.o : iotk_str_interf.o
iotk_dat+INTEGER3_6.o : iotk_unit_interf.o
iotk_dat+INTEGER3_6.o : iotk_write_interf.o
iotk_dat+INTEGER4_0.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER4_0.o : ../include/iotk_config.h
iotk_dat+INTEGER4_0.o : iotk_attr_interf.o
iotk_dat+INTEGER4_0.o : iotk_base.o
iotk_dat+INTEGER4_0.o : iotk_dat_interf.o
iotk_dat+INTEGER4_0.o : iotk_error_interf.o
iotk_dat+INTEGER4_0.o : iotk_fmt_interf.o
iotk_dat+INTEGER4_0.o : iotk_misc_interf.o
iotk_dat+INTEGER4_0.o : iotk_scan_interf.o
iotk_dat+INTEGER4_0.o : iotk_stream_interf.o
iotk_dat+INTEGER4_0.o : iotk_str_interf.o
iotk_dat+INTEGER4_0.o : iotk_unit_interf.o
iotk_dat+INTEGER4_0.o : iotk_write_interf.o
iotk_dat+INTEGER4_3.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER4_3.o : ../include/iotk_config.h
iotk_dat+INTEGER4_3.o : iotk_attr_interf.o
iotk_dat+INTEGER4_3.o : iotk_base.o
iotk_dat+INTEGER4_3.o : iotk_dat_interf.o
iotk_dat+INTEGER4_3.o : iotk_error_interf.o
iotk_dat+INTEGER4_3.o : iotk_fmt_interf.o
iotk_dat+INTEGER4_3.o : iotk_misc_interf.o
iotk_dat+INTEGER4_3.o : iotk_scan_interf.o
iotk_dat+INTEGER4_3.o : iotk_str_interf.o
iotk_dat+INTEGER4_3.o : iotk_unit_interf.o
iotk_dat+INTEGER4_3.o : iotk_write_interf.o
iotk_dat+INTEGER4_6.o : ../include/iotk_auxmacros.h
iotk_dat+INTEGER4_6.o : ../include/iotk_config.h
iotk_dat+INTEGER4_6.o : iotk_attr_interf.o
iotk_dat+INTEGER4_6.o : iotk_base.o
iotk_dat+INTEGER4_6.o : iotk_dat_interf.o
iotk_dat+INTEGER4_6.o : iotk_error_interf.o
iotk_dat+INTEGER4_6.o : iotk_fmt_interf.o
iotk_dat+INTEGER4_6.o : iotk_misc_interf.o
iotk_dat+INTEGER4_6.o : iotk_scan_interf.o
iotk_dat+INTEGER4_6.o : iotk_str_interf.o
iotk_dat+INTEGER4_6.o : iotk_unit_interf.o
iotk_dat+INTEGER4_6.o : iotk_write_interf.o
iotk_dat_interf.o : ../include/iotk_auxmacros.h
iotk_dat_interf.o : ../include/iotk_config.h
iotk_dat_interf.o : iotk_base.o
iotk_dat+LOGICAL1_0.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL1_0.o : ../include/iotk_config.h
iotk_dat+LOGICAL1_0.o : iotk_attr_interf.o
iotk_dat+LOGICAL1_0.o : iotk_base.o
iotk_dat+LOGICAL1_0.o : iotk_dat_interf.o
iotk_dat+LOGICAL1_0.o : iotk_error_interf.o
iotk_dat+LOGICAL1_0.o : iotk_fmt_interf.o
iotk_dat+LOGICAL1_0.o : iotk_misc_interf.o
iotk_dat+LOGICAL1_0.o : iotk_scan_interf.o
iotk_dat+LOGICAL1_0.o : iotk_stream_interf.o
iotk_dat+LOGICAL1_0.o : iotk_str_interf.o
iotk_dat+LOGICAL1_0.o : iotk_unit_interf.o
iotk_dat+LOGICAL1_0.o : iotk_write_interf.o
iotk_dat+LOGICAL1_3.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL1_3.o : ../include/iotk_config.h
iotk_dat+LOGICAL1_3.o : iotk_attr_interf.o
iotk_dat+LOGICAL1_3.o : iotk_base.o
iotk_dat+LOGICAL1_3.o : iotk_dat_interf.o
iotk_dat+LOGICAL1_3.o : iotk_error_interf.o
iotk_dat+LOGICAL1_3.o : iotk_fmt_interf.o
iotk_dat+LOGICAL1_3.o : iotk_misc_interf.o
iotk_dat+LOGICAL1_3.o : iotk_scan_interf.o
iotk_dat+LOGICAL1_3.o : iotk_str_interf.o
iotk_dat+LOGICAL1_3.o : iotk_unit_interf.o
iotk_dat+LOGICAL1_3.o : iotk_write_interf.o
iotk_dat+LOGICAL1_6.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL1_6.o : ../include/iotk_config.h
iotk_dat+LOGICAL1_6.o : iotk_attr_interf.o
iotk_dat+LOGICAL1_6.o : iotk_base.o
iotk_dat+LOGICAL1_6.o : iotk_dat_interf.o
iotk_dat+LOGICAL1_6.o : iotk_error_interf.o
iotk_dat+LOGICAL1_6.o : iotk_fmt_interf.o
iotk_dat+LOGICAL1_6.o : iotk_misc_interf.o
iotk_dat+LOGICAL1_6.o : iotk_scan_interf.o
iotk_dat+LOGICAL1_6.o : iotk_str_interf.o
iotk_dat+LOGICAL1_6.o : iotk_unit_interf.o
iotk_dat+LOGICAL1_6.o : iotk_write_interf.o
iotk_dat+LOGICAL2_0.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL2_0.o : ../include/iotk_config.h
iotk_dat+LOGICAL2_0.o : iotk_attr_interf.o
iotk_dat+LOGICAL2_0.o : iotk_base.o
iotk_dat+LOGICAL2_0.o : iotk_dat_interf.o
iotk_dat+LOGICAL2_0.o : iotk_error_interf.o
iotk_dat+LOGICAL2_0.o : iotk_fmt_interf.o
iotk_dat+LOGICAL2_0.o : iotk_misc_interf.o
iotk_dat+LOGICAL2_0.o : iotk_scan_interf.o
iotk_dat+LOGICAL2_0.o : iotk_stream_interf.o
iotk_dat+LOGICAL2_0.o : iotk_str_interf.o
iotk_dat+LOGICAL2_0.o : iotk_unit_interf.o
iotk_dat+LOGICAL2_0.o : iotk_write_interf.o
iotk_dat+LOGICAL2_3.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL2_3.o : ../include/iotk_config.h
iotk_dat+LOGICAL2_3.o : iotk_attr_interf.o
iotk_dat+LOGICAL2_3.o : iotk_base.o
iotk_dat+LOGICAL2_3.o : iotk_dat_interf.o
iotk_dat+LOGICAL2_3.o : iotk_error_interf.o
iotk_dat+LOGICAL2_3.o : iotk_fmt_interf.o
iotk_dat+LOGICAL2_3.o : iotk_misc_interf.o
iotk_dat+LOGICAL2_3.o : iotk_scan_interf.o
iotk_dat+LOGICAL2_3.o : iotk_str_interf.o
iotk_dat+LOGICAL2_3.o : iotk_unit_interf.o
iotk_dat+LOGICAL2_3.o : iotk_write_interf.o
iotk_dat+LOGICAL2_6.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL2_6.o : ../include/iotk_config.h
iotk_dat+LOGICAL2_6.o : iotk_attr_interf.o
iotk_dat+LOGICAL2_6.o : iotk_base.o
iotk_dat+LOGICAL2_6.o : iotk_dat_interf.o
iotk_dat+LOGICAL2_6.o : iotk_error_interf.o
iotk_dat+LOGICAL2_6.o : iotk_fmt_interf.o
iotk_dat+LOGICAL2_6.o : iotk_misc_interf.o
iotk_dat+LOGICAL2_6.o : iotk_scan_interf.o
iotk_dat+LOGICAL2_6.o : iotk_str_interf.o
iotk_dat+LOGICAL2_6.o : iotk_unit_interf.o
iotk_dat+LOGICAL2_6.o : iotk_write_interf.o
iotk_dat+LOGICAL3_0.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL3_0.o : ../include/iotk_config.h
iotk_dat+LOGICAL3_0.o : iotk_attr_interf.o
iotk_dat+LOGICAL3_0.o : iotk_base.o
iotk_dat+LOGICAL3_0.o : iotk_dat_interf.o
iotk_dat+LOGICAL3_0.o : iotk_error_interf.o
iotk_dat+LOGICAL3_0.o : iotk_fmt_interf.o
iotk_dat+LOGICAL3_0.o : iotk_misc_interf.o
iotk_dat+LOGICAL3_0.o : iotk_scan_interf.o
iotk_dat+LOGICAL3_0.o : iotk_stream_interf.o
iotk_dat+LOGICAL3_0.o : iotk_str_interf.o
iotk_dat+LOGICAL3_0.o : iotk_unit_interf.o
iotk_dat+LOGICAL3_0.o : iotk_write_interf.o
iotk_dat+LOGICAL3_3.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL3_3.o : ../include/iotk_config.h
iotk_dat+LOGICAL3_3.o : iotk_attr_interf.o
iotk_dat+LOGICAL3_3.o : iotk_base.o
iotk_dat+LOGICAL3_3.o : iotk_dat_interf.o
iotk_dat+LOGICAL3_3.o : iotk_error_interf.o
iotk_dat+LOGICAL3_3.o : iotk_fmt_interf.o
iotk_dat+LOGICAL3_3.o : iotk_misc_interf.o
iotk_dat+LOGICAL3_3.o : iotk_scan_interf.o
iotk_dat+LOGICAL3_3.o : iotk_str_interf.o
iotk_dat+LOGICAL3_3.o : iotk_unit_interf.o
iotk_dat+LOGICAL3_3.o : iotk_write_interf.o
iotk_dat+LOGICAL3_6.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL3_6.o : ../include/iotk_config.h
iotk_dat+LOGICAL3_6.o : iotk_attr_interf.o
iotk_dat+LOGICAL3_6.o : iotk_base.o
iotk_dat+LOGICAL3_6.o : iotk_dat_interf.o
iotk_dat+LOGICAL3_6.o : iotk_error_interf.o
iotk_dat+LOGICAL3_6.o : iotk_fmt_interf.o
iotk_dat+LOGICAL3_6.o : iotk_misc_interf.o
iotk_dat+LOGICAL3_6.o : iotk_scan_interf.o
iotk_dat+LOGICAL3_6.o : iotk_str_interf.o
iotk_dat+LOGICAL3_6.o : iotk_unit_interf.o
iotk_dat+LOGICAL3_6.o : iotk_write_interf.o
iotk_dat+LOGICAL4_0.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL4_0.o : ../include/iotk_config.h
iotk_dat+LOGICAL4_0.o : iotk_attr_interf.o
iotk_dat+LOGICAL4_0.o : iotk_base.o
iotk_dat+LOGICAL4_0.o : iotk_dat_interf.o
iotk_dat+LOGICAL4_0.o : iotk_error_interf.o
iotk_dat+LOGICAL4_0.o : iotk_fmt_interf.o
iotk_dat+LOGICAL4_0.o : iotk_misc_interf.o
iotk_dat+LOGICAL4_0.o : iotk_scan_interf.o
iotk_dat+LOGICAL4_0.o : iotk_stream_interf.o
iotk_dat+LOGICAL4_0.o : iotk_str_interf.o
iotk_dat+LOGICAL4_0.o : iotk_unit_interf.o
iotk_dat+LOGICAL4_0.o : iotk_write_interf.o
iotk_dat+LOGICAL4_3.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL4_3.o : ../include/iotk_config.h
iotk_dat+LOGICAL4_3.o : iotk_attr_interf.o
iotk_dat+LOGICAL4_3.o : iotk_base.o
iotk_dat+LOGICAL4_3.o : iotk_dat_interf.o
iotk_dat+LOGICAL4_3.o : iotk_error_interf.o
iotk_dat+LOGICAL4_3.o : iotk_fmt_interf.o
iotk_dat+LOGICAL4_3.o : iotk_misc_interf.o
iotk_dat+LOGICAL4_3.o : iotk_scan_interf.o
iotk_dat+LOGICAL4_3.o : iotk_str_interf.o
iotk_dat+LOGICAL4_3.o : iotk_unit_interf.o
iotk_dat+LOGICAL4_3.o : iotk_write_interf.o
iotk_dat+LOGICAL4_6.o : ../include/iotk_auxmacros.h
iotk_dat+LOGICAL4_6.o : ../include/iotk_config.h
iotk_dat+LOGICAL4_6.o : iotk_attr_interf.o
iotk_dat+LOGICAL4_6.o : iotk_base.o
iotk_dat+LOGICAL4_6.o : iotk_dat_interf.o
iotk_dat+LOGICAL4_6.o : iotk_error_interf.o
iotk_dat+LOGICAL4_6.o : iotk_fmt_interf.o
iotk_dat+LOGICAL4_6.o : iotk_misc_interf.o
iotk_dat+LOGICAL4_6.o : iotk_scan_interf.o
iotk_dat+LOGICAL4_6.o : iotk_str_interf.o
iotk_dat+LOGICAL4_6.o : iotk_unit_interf.o
iotk_dat+LOGICAL4_6.o : iotk_write_interf.o
iotk_dat.o : ../include/iotk_auxmacros.h
iotk_dat.o : ../include/iotk_config.h
iotk_dat+REAL1_0.o : ../include/iotk_auxmacros.h
iotk_dat+REAL1_0.o : ../include/iotk_config.h
iotk_dat+REAL1_0.o : iotk_attr_interf.o
iotk_dat+REAL1_0.o : iotk_base.o
iotk_dat+REAL1_0.o : iotk_dat_interf.o
iotk_dat+REAL1_0.o : iotk_error_interf.o
iotk_dat+REAL1_0.o : iotk_fmt_interf.o
iotk_dat+REAL1_0.o : iotk_misc_interf.o
iotk_dat+REAL1_0.o : iotk_scan_interf.o
iotk_dat+REAL1_0.o : iotk_stream_interf.o
iotk_dat+REAL1_0.o : iotk_str_interf.o
iotk_dat+REAL1_0.o : iotk_unit_interf.o
iotk_dat+REAL1_0.o : iotk_write_interf.o
iotk_dat+REAL1_3.o : ../include/iotk_auxmacros.h
iotk_dat+REAL1_3.o : ../include/iotk_config.h
iotk_dat+REAL1_3.o : iotk_attr_interf.o
iotk_dat+REAL1_3.o : iotk_base.o
iotk_dat+REAL1_3.o : iotk_dat_interf.o
iotk_dat+REAL1_3.o : iotk_error_interf.o
iotk_dat+REAL1_3.o : iotk_fmt_interf.o
iotk_dat+REAL1_3.o : iotk_misc_interf.o
iotk_dat+REAL1_3.o : iotk_scan_interf.o
iotk_dat+REAL1_3.o : iotk_str_interf.o
iotk_dat+REAL1_3.o : iotk_unit_interf.o
iotk_dat+REAL1_3.o : iotk_write_interf.o
iotk_dat+REAL1_6.o : ../include/iotk_auxmacros.h
iotk_dat+REAL1_6.o : ../include/iotk_config.h
iotk_dat+REAL1_6.o : iotk_attr_interf.o
iotk_dat+REAL1_6.o : iotk_base.o
iotk_dat+REAL1_6.o : iotk_dat_interf.o
iotk_dat+REAL1_6.o : iotk_error_interf.o
iotk_dat+REAL1_6.o : iotk_fmt_interf.o
iotk_dat+REAL1_6.o : iotk_misc_interf.o
iotk_dat+REAL1_6.o : iotk_scan_interf.o
iotk_dat+REAL1_6.o : iotk_str_interf.o
iotk_dat+REAL1_6.o : iotk_unit_interf.o
iotk_dat+REAL1_6.o : iotk_write_interf.o
iotk_dat+REAL2_0.o : ../include/iotk_auxmacros.h
iotk_dat+REAL2_0.o : ../include/iotk_config.h
iotk_dat+REAL2_0.o : iotk_attr_interf.o
iotk_dat+REAL2_0.o : iotk_base.o
iotk_dat+REAL2_0.o : iotk_dat_interf.o
iotk_dat+REAL2_0.o : iotk_error_interf.o
iotk_dat+REAL2_0.o : iotk_fmt_interf.o
iotk_dat+REAL2_0.o : iotk_misc_interf.o
iotk_dat+REAL2_0.o : iotk_scan_interf.o
iotk_dat+REAL2_0.o : iotk_stream_interf.o
iotk_dat+REAL2_0.o : iotk_str_interf.o
iotk_dat+REAL2_0.o : iotk_unit_interf.o
iotk_dat+REAL2_0.o : iotk_write_interf.o
iotk_dat+REAL2_3.o : ../include/iotk_auxmacros.h
iotk_dat+REAL2_3.o : ../include/iotk_config.h
iotk_dat+REAL2_3.o : iotk_attr_interf.o
iotk_dat+REAL2_3.o : iotk_base.o
iotk_dat+REAL2_3.o : iotk_dat_interf.o
iotk_dat+REAL2_3.o : iotk_error_interf.o
iotk_dat+REAL2_3.o : iotk_fmt_interf.o
iotk_dat+REAL2_3.o : iotk_misc_interf.o
iotk_dat+REAL2_3.o : iotk_scan_interf.o
iotk_dat+REAL2_3.o : iotk_str_interf.o
iotk_dat+REAL2_3.o : iotk_unit_interf.o
iotk_dat+REAL2_3.o : iotk_write_interf.o
iotk_dat+REAL2_6.o : ../include/iotk_auxmacros.h
iotk_dat+REAL2_6.o : ../include/iotk_config.h
iotk_dat+REAL2_6.o : iotk_attr_interf.o
iotk_dat+REAL2_6.o : iotk_base.o
iotk_dat+REAL2_6.o : iotk_dat_interf.o
iotk_dat+REAL2_6.o : iotk_error_interf.o
iotk_dat+REAL2_6.o : iotk_fmt_interf.o
iotk_dat+REAL2_6.o : iotk_misc_interf.o
iotk_dat+REAL2_6.o : iotk_scan_interf.o
iotk_dat+REAL2_6.o : iotk_str_interf.o
iotk_dat+REAL2_6.o : iotk_unit_interf.o
iotk_dat+REAL2_6.o : iotk_write_interf.o
iotk_dat+REAL3_0.o : ../include/iotk_auxmacros.h
iotk_dat+REAL3_0.o : ../include/iotk_config.h
iotk_dat+REAL3_0.o : iotk_attr_interf.o
iotk_dat+REAL3_0.o : iotk_base.o
iotk_dat+REAL3_0.o : iotk_dat_interf.o
iotk_dat+REAL3_0.o : iotk_error_interf.o
iotk_dat+REAL3_0.o : iotk_fmt_interf.o
iotk_dat+REAL3_0.o : iotk_misc_interf.o
iotk_dat+REAL3_0.o : iotk_scan_interf.o
iotk_dat+REAL3_0.o : iotk_stream_interf.o
iotk_dat+REAL3_0.o : iotk_str_interf.o
iotk_dat+REAL3_0.o : iotk_unit_interf.o
iotk_dat+REAL3_0.o : iotk_write_interf.o
iotk_dat+REAL3_3.o : ../include/iotk_auxmacros.h
iotk_dat+REAL3_3.o : ../include/iotk_config.h
iotk_dat+REAL3_3.o : iotk_attr_interf.o
iotk_dat+REAL3_3.o : iotk_base.o
iotk_dat+REAL3_3.o : iotk_dat_interf.o
iotk_dat+REAL3_3.o : iotk_error_interf.o
iotk_dat+REAL3_3.o : iotk_fmt_interf.o
iotk_dat+REAL3_3.o : iotk_misc_interf.o
iotk_dat+REAL3_3.o : iotk_scan_interf.o
iotk_dat+REAL3_3.o : iotk_str_interf.o
iotk_dat+REAL3_3.o : iotk_unit_interf.o
iotk_dat+REAL3_3.o : iotk_write_interf.o
iotk_dat+REAL3_6.o : ../include/iotk_auxmacros.h
iotk_dat+REAL3_6.o : ../include/iotk_config.h
iotk_dat+REAL3_6.o : iotk_attr_interf.o
iotk_dat+REAL3_6.o : iotk_base.o
iotk_dat+REAL3_6.o : iotk_dat_interf.o
iotk_dat+REAL3_6.o : iotk_error_interf.o
iotk_dat+REAL3_6.o : iotk_fmt_interf.o
iotk_dat+REAL3_6.o : iotk_misc_interf.o
iotk_dat+REAL3_6.o : iotk_scan_interf.o
iotk_dat+REAL3_6.o : iotk_str_interf.o
iotk_dat+REAL3_6.o : iotk_unit_interf.o
iotk_dat+REAL3_6.o : iotk_write_interf.o
iotk_dat+REAL4_0.o : ../include/iotk_auxmacros.h
iotk_dat+REAL4_0.o : ../include/iotk_config.h
iotk_dat+REAL4_0.o : iotk_attr_interf.o
iotk_dat+REAL4_0.o : iotk_base.o
iotk_dat+REAL4_0.o : iotk_dat_interf.o
iotk_dat+REAL4_0.o : iotk_error_interf.o
iotk_dat+REAL4_0.o : iotk_fmt_interf.o
iotk_dat+REAL4_0.o : iotk_misc_interf.o
iotk_dat+REAL4_0.o : iotk_scan_interf.o
iotk_dat+REAL4_0.o : iotk_stream_interf.o
iotk_dat+REAL4_0.o : iotk_str_interf.o
iotk_dat+REAL4_0.o : iotk_unit_interf.o
iotk_dat+REAL4_0.o : iotk_write_interf.o
iotk_dat+REAL4_3.o : ../include/iotk_auxmacros.h
iotk_dat+REAL4_3.o : ../include/iotk_config.h
iotk_dat+REAL4_3.o : iotk_attr_interf.o
iotk_dat+REAL4_3.o : iotk_base.o
iotk_dat+REAL4_3.o : iotk_dat_interf.o
iotk_dat+REAL4_3.o : iotk_error_interf.o
iotk_dat+REAL4_3.o : iotk_fmt_interf.o
iotk_dat+REAL4_3.o : iotk_misc_interf.o
iotk_dat+REAL4_3.o : iotk_scan_interf.o
iotk_dat+REAL4_3.o : iotk_str_interf.o
iotk_dat+REAL4_3.o : iotk_unit_interf.o
iotk_dat+REAL4_3.o : iotk_write_interf.o
iotk_dat+REAL4_6.o : ../include/iotk_auxmacros.h
iotk_dat+REAL4_6.o : ../include/iotk_config.h
iotk_dat+REAL4_6.o : iotk_attr_interf.o
iotk_dat+REAL4_6.o : iotk_base.o
iotk_dat+REAL4_6.o : iotk_dat_interf.o
iotk_dat+REAL4_6.o : iotk_error_interf.o
iotk_dat+REAL4_6.o : iotk_fmt_interf.o
iotk_dat+REAL4_6.o : iotk_misc_interf.o
iotk_dat+REAL4_6.o : iotk_scan_interf.o
iotk_dat+REAL4_6.o : iotk_str_interf.o
iotk_dat+REAL4_6.o : iotk_unit_interf.o
iotk_dat+REAL4_6.o : iotk_write_interf.o
iotk_error_interf.o : ../include/iotk_auxmacros.h
iotk_error_interf.o : ../include/iotk_config.h
iotk_error_interf.o : iotk_base.o
iotk_error.o : ../include/iotk_auxmacros.h
iotk_error.o : ../include/iotk_config.h
iotk_error.o : iotk_base.o
iotk_error.o : iotk_error_interf.o
iotk_error.o : iotk_misc_interf.o
iotk_error.o : iotk_xtox_interf.o
iotk_files_interf.o : ../include/iotk_auxmacros.h
iotk_files_interf.o : ../include/iotk_config.h
iotk_files_interf.o : iotk_base.o
iotk_files.o : ../include/iotk_auxmacros.h
iotk_files.o : ../include/iotk_config.h
iotk_files.o : iotk_attr_interf.o
iotk_files.o : iotk_base.o
iotk_files.o : iotk_error_interf.o
iotk_files.o : iotk_files_interf.o
iotk_files.o : iotk_misc_interf.o
iotk_files.o : iotk_scan_interf.o
iotk_files.o : iotk_str_interf.o
iotk_files.o : iotk_unit_interf.o
iotk_files.o : iotk_write_interf.o
iotk_fmt_interf.o : ../include/iotk_auxmacros.h
iotk_fmt_interf.o : ../include/iotk_config.h
iotk_fmt_interf.o : iotk_base.o
iotk_fmt.o : ../include/iotk_auxmacros.h
iotk_fmt.o : ../include/iotk_config.h
iotk_fmt.o : iotk_base.o
iotk_fmt.o : iotk_fmt_interf.o
iotk_fmt.o : iotk_misc_interf.o
iotk_fmt.o : iotk_str_interf.o
iotk_fmt.o : iotk_xtox_interf.o
iotk_misc_interf.o : ../include/iotk_auxmacros.h
iotk_misc_interf.o : ../include/iotk_config.h
iotk_misc_interf.o : iotk_base.o
iotk_misc.o : ../include/iotk_auxmacros.h
iotk_misc.o : ../include/iotk_config.h
iotk_misc.o : iotk_attr_interf.o
iotk_misc.o : iotk_base.o
iotk_misc.o : iotk_dat_interf.o
iotk_misc.o : iotk_error_interf.o
iotk_misc.o : iotk_misc_interf.o
iotk_misc.o : iotk_scan_interf.o
iotk_misc.o : iotk_str_interf.o
iotk_misc.o : iotk_unit_interf.o
iotk_misc.o : iotk_write_interf.o
iotk_misc.o : iotk_xtox_interf.o
iotk_module.o : iotk_attr_interf.o
iotk_module.o : iotk_base.o
iotk_module.o : iotk_dat_interf.o
iotk_module.o : iotk_error_interf.o
iotk_module.o : iotk_files_interf.o
iotk_module.o : iotk_fmt_interf.o
iotk_module.o : iotk_misc_interf.o
iotk_module.o : iotk_scan_interf.o
iotk_module.o : iotk_tool_interf.o
iotk_module.o : iotk_unit_interf.o
iotk_module.o : iotk_write_interf.o
iotk_module.o : iotk_xtox_interf.o
iotk.o : iotk_base.o
iotk.o : iotk_error_interf.o
iotk.o : iotk_module.o
iotk_print_kinds.o : iotk_module.o
iotk_scan_interf.o : ../include/iotk_auxmacros.h
iotk_scan_interf.o : ../include/iotk_config.h
iotk_scan_interf.o : iotk_base.o
iotk_scan.o : ../include/iotk_auxmacros.h
iotk_scan.o : ../include/iotk_config.h
iotk_scan.o : iotk_attr_interf.o
iotk_scan.o : iotk_base.o
iotk_scan.o : iotk_error_interf.o
iotk_scan.o : iotk_files_interf.o
iotk_scan.o : iotk_misc_interf.o
iotk_scan.o : iotk_scan_interf.o
iotk_scan.o : iotk_stream_interf.o
iotk_scan.o : iotk_str_interf.o
iotk_scan.o : iotk_unit_interf.o
iotk_stream_interf.o : ../include/iotk_auxmacros.h
iotk_stream_interf.o : ../include/iotk_config.h
iotk_stream_interf.o : iotk_base.o
iotk_stream.o : ../include/iotk_auxmacros.h
iotk_stream.o : ../include/iotk_config.h
iotk_stream.o : iotk_base.o
iotk_stream.o : iotk_error_interf.o
iotk_stream.o : iotk_stream_interf.o
iotk_str_interf.o : ../include/iotk_auxmacros.h
iotk_str_interf.o : ../include/iotk_config.h
iotk_str_interf.o : iotk_base.o
iotk_str.o : ../include/iotk_auxmacros.h
iotk_str.o : ../include/iotk_config.h
iotk_str.o : iotk_base.o
iotk_str.o : iotk_error_interf.o
iotk_str.o : iotk_misc_interf.o
iotk_str.o : iotk_str_interf.o
iotk_tool_interf.o : ../include/iotk_auxmacros.h
iotk_tool_interf.o : ../include/iotk_config.h
iotk_tool.o : ../include/iotk_auxmacros.h
iotk_tool.o : ../include/iotk_config.h
iotk_tool.o : iotk_base.o
iotk_tool.o : iotk_error_interf.o
iotk_tool.o : iotk_files_interf.o
iotk_tool.o : iotk_misc_interf.o
iotk_tool.o : iotk_str_interf.o
iotk_tool.o : iotk_tool_interf.o
iotk_tool.o : iotk_xtox_interf.o
iotk_unit_interf.o : ../include/iotk_auxmacros.h
iotk_unit_interf.o : ../include/iotk_config.h
iotk_unit_interf.o : iotk_base.o
iotk_unit_list.o : ../include/iotk_auxmacros.h
iotk_unit_list.o : ../include/iotk_config.h
iotk_unit_list.o : iotk_base.o
iotk_unit.o : ../include/iotk_auxmacros.h
iotk_unit.o : ../include/iotk_config.h
iotk_unit.o : iotk_base.o
iotk_unit.o : iotk_error_interf.o
iotk_unit.o : iotk_misc_interf.o
iotk_unit.o : iotk_str_interf.o
iotk_unit.o : iotk_unit_interf.o
iotk_unit.o : iotk_unit_list.o
iotk_write_interf.o : ../include/iotk_auxmacros.h
iotk_write_interf.o : ../include/iotk_config.h
iotk_write_interf.o : iotk_base.o
iotk_write.o : ../include/iotk_auxmacros.h
iotk_write.o : ../include/iotk_config.h
iotk_write.o : iotk_base.o
iotk_write.o : iotk_error_interf.o
iotk_write.o : iotk_files_interf.o
iotk_write.o : iotk_misc_interf.o
iotk_write.o : iotk_str_interf.o
iotk_write.o : iotk_unit_interf.o
iotk_write.o : iotk_write_interf.o
iotk_xtox_interf.o : ../include/iotk_auxmacros.h
iotk_xtox_interf.o : ../include/iotk_config.h
iotk_xtox_interf.o : iotk_base.o
iotk_xtox.o : ../include/iotk_auxmacros.h
iotk_xtox.o : ../include/iotk_config.h
iotk_xtox.o : iotk_base.o
iotk_xtox.o : iotk_misc_interf.o
test2.o : iotk_module.o
test3.o : iotk_module.o
test4.o : iotk_base.o
test4.o : iotk_error_interf.o
test5.o : iotk_module.o
test5.o : iotk_xtox_interf.o
test6.o : iotk_module.o
test7.o : iotk_misc_interf.o
test7.o : iotk_module.o
test7.o : iotk_str_interf.o
test8.o : iotk_module.o
test8.o : iotk_stream_interf.o
test9.o : iotk_module.o
test9.o : iotk_unit_list.o
test.o : iotk_module.o
# End dependencies
espresso-5.1/install/README.IBM-INTEL.IDRIS_ada 0000644 0001750 0001750 00000015347 12341373034 016577 0 ustar mba mba
Info by Lorenzo Paulatto http://www-int.impmc.upmc.fr/~paulatto/
Dec. 2012, valid for QE 5.0.2 and 4.3.2
on ADA machine of French computing center IDRIS: http://www.idris.fr/ada/
Configuration: IBM + Intel MKL
Until a pre-compiled version of Intel MKL FFTW3 is made available you will
have to compile the interface yourself:
MKLBASE=$(cd $(dirname $(which ifort))/../../mkl; pwd)
cp -r $MKLBASE/interfaces/fftw3xf/ $HOME/
cd $HOME/fftw3xf/
make libintel64
these steps will create an Intel FFTW3 library in "$HOME/fftw3xf/".
It is not clear if this library is any faster than stock FFTW3 but at least
it does no harm. You can also ignore this part and not set FFT_LIBS,
using internal FFTW3 instead.
Proceed with configure:
export AR=xiar
export MPIF90=mpiifort
export FFT_LIBS="-L$HOME/fftw3xf -lfftw3xf_intel"
export SCALAPACK_LIBS="-mkl=cluster"
export BLAS_LIBS="-mkl=cluster"
export LAPACK_LIBS="-mkl=cluster"
./configure
Then proceed with make as usual.
Notes:
* setting AR=xiar is only needed if you want to enable multi-file optimisation (i.e. with -fast)
however, I never found this optimisation to be any effective, it does not hurt to try but
compilation time will increase a lot.
* currently, the mkl variables are not properly set in the computing nodes, you should add
something like this at the beginning of your job script or in your .bashrc:
. /gpfs4l/smplocal/opt/intel/composer_xe_2011_sp1.6.233/mkl/bin/mklvars.sh intel64
do not forget the "." at the beginning! I'm confident this will be fixed soon anyway.
* just setting SCALAPACK_LIBS="-mkl=cluster" is enough to compile, but leaving BLAS_LIBS
or LAPACK_LIBS empty will pull in MKL libraries linked with the wrong MPI implementation.
* alternatively, if you do not want scalapack, you can set --without-scalapack and set
BLAS_LIBS="-mkl=sequential" and LAPACK_LIBS="-mkl=sequential".
Below is the my working make.sys file. If you use it, do not forget to edit FFT_LIBS and TOPDIR
according to your path.
###################################################################
# make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
MANUAL_DFLAGS =
DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpiifort
#F90 = ifort
CC = icc
F77 = ifort
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -nofor_main
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpiifort
LDFLAGS =
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = -mkl=cluster
BLAS_LIBS_SWITCH = external
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = -mkl=cluster
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = -mkl=cluster
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -L/smphome/rech/vad/rvad010/fftw3xf -lfftw3xf_intel
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = xiar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
# topdir for linking espresso libs with plugins
TOPDIR = /smphome/rech/vad/rvad010/espresso-fast
espresso-5.1/install/iotk_config.h 0000644 0001750 0001750 00000006165 12341373034 015424 0 ustar mba mba ! Input/Output Tool Kit (IOTK)
! Copyright (C) 2004 Giovanni Bussi
!
! This library 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 2.1 of the License, or (at your option) any later version.
!
! This library 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 Lesser General Public
! License along with this library; if not, write to the Free Software
! Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
!
!------------------------------------------------------------------------------!
! CONFIGURATION FILE FOR IOTK 1.1.0 for Quantum-Espresso
!------------------------------------------------------------------------------!
! The following lines map some commonly defined system macro to the internal
! iotk macros.
! Iotk macros which are not defined take their default values.
! See the manual for a list of iotk macros.
#ifndef __IOTK_CONFIG_H
#define __IOTK_CONFIG_H
! Generic options valid for quantum-espresso
! QE uses ranks up to four and default integer/logicals only
#define __IOTK_MAXRANK 4
! some compilers do not like the following
! #define __IOTK_REAL1 selected_real_kind(6,30)
! #define __IOTK_REAL2 selected_real_kind(14,200)
! so we use explicit kinds
#if defined(__NAG)
# define __IOTK_REAL1 1
# define __IOTK_REAL2 2
#elif defined(__SX6)
# define __IOTK_REAL2 8
#else
# define __IOTK_REAL1 4
# define __IOTK_REAL2 8
#endif
! Machine-dependent options
! Only for compilers that require some special tricks
#ifdef __IOTK_SAFEST
!
! force to define all the workarounds
!
# define __IOTK_WORKAROUND1
# define __IOTK_WORKAROUND2
# define __IOTK_WORKAROUND3
# define __IOTK_WORKAROUND4
# define __IOTK_WORKAROUND5
# define __IOTK_WORKAROUND6
# define __IOTK_WORKAROUND7
# define __IOTK_WORKAROUND9
# define __IOTK_WORKAROUND10
#else
!
! proceed with a machine dependent def where available
!
# if defined(__XLF)
# define __IOTK_WORKAROUND5
# define __IOTK_WORKAROUND9
# define __IOTK_WORKAROUND10
# elif defined(__INTEL)
# define __IOTK_WORKAROUND1
# define __IOTK_WORKAROUND3
# define __IOTK_WORKAROUND5
# elif defined(__PGI)
# define __IOTK_WORKAROUND2
# define __IOTK_WORKAROUND4
# elif defined(__NAG)
# define __IOTK_WORKAROUND4
# elif defined(__ALPHA)
# define __IOTK_WORKAROUND1
# define __IOTK_WORKAROUND6
# define __IOTK_WORKAROUND8
# elif defined(__SX6)
# define __IOTK_WORKAROUND5
# define __IOTK_WORKAROUND7
# else
# define __IOTK_WORKAROUND1
# define __IOTK_WORKAROUND2
# define __IOTK_WORKAROUND3
# define __IOTK_WORKAROUND4
# define __IOTK_WORKAROUND5
# define __IOTK_WORKAROUND6
# define __IOTK_WORKAROUND7
# endif
#endif
#if defined(__PARA)
# define __IOTK_MPI_ABORT
#endif
#endif
espresso-5.1/install/Make.BGP 0000644 0001750 0001750 00000011453 12341373034 014163 0 ustar mba mba # System-dependent definitions for IBM BG/P massively parallel machine
# Written for the Jugene machine in Juelich - edit according to your needs
# make.sys. Generated from make.sys.in by configure.
# updated by Carlo Cavazzoni 8 July 2009
# updated by Paolo Giannozzi 19 May 2010
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
DFLAGS = -D__AIX -D__XLF -D__MPI -D__PARA -D__LINUX_ESSL -D__SCALAPACK -D__WALLTIME
FDFLAGS = -D__AIX,-D__XLF,-D__MPI,-D__PARA,-D__LINUX_ESSL,-D__SCALAPACK,-D__WALLTIME
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
# If loading an external FFTW library, add the location of FFTW include files
IFLAGS = -I../include
# MODFLAGS = flag used by f90 compiler to locate modules
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpixlf90_r
#F90 = xlf90
CC = bgxlc_r
F77 = bgxlf_r
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 -q32 $(DFLAGS) $(IFLAGS)
FFLAGS = -O3 -qstrict -qsuffix=cpp=f90 \
-qdpc=e -qalias=noaryovrlp:nointptr -q32
F90FLAGS = $(FFLAGS) -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -q32
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = $(MPIF90)
LDFLAGS = -q32
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy : ../BLAS/blas.a
BLAS_LIBS = -L/opt/ibmmath/essl/4.4/lib/ -lesslbg
BLAS_LIBS_SWITCH = external
FLIB_TARGETS = all
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = /homea/hch03/hch033/espresso/lapack-3.2/lapack.a
LAPACK_LIBS_SWITCH = internal
SCALAPACK_LIBS = /bgsys/local/scalapack/lib/libscalapack.a /bgsys/local/blacs/lib/libblacs.a /bgsys/local/blacs/lib/libblacsF77init.a /bgsys/local/blacs/lib/libblacs.a
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW -D__USE_INTERNAL_FFTW in DFLAGS)
FFT_LIBS =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# pgplot libraries (used by some post-processing tools)
PGPLOT_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)
AR = ar
ARFLAGS = ruv
ARFLAGS_DYNAMIC= ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)
espresso-5.1/install/update_version 0000755 0001750 0001750 00000001507 12341373034 015730 0 ustar mba mba #!/bin/sh
# check if svn info available (do not write anything)
svn info 2> /dev/null > /dev/null
if [ $? = 0 ] ; then
# svn info available: get svn revision
svn_rev=$(svnversion -n)
else
# svn info available: revert to no info
svn_rev=unknown
fi
# write svn into file version_tmp.f90
cat version.f90.in | sed 's/unknown/'$svn_rev'/' > version.f90.tmp
# check if a previous version.f90 file exists
if test -f version.f90 ; then
# version.f90 existing: check if new and previous files differ
diff -wib version.f90.tmp version.f90 2> /dev/null > /dev/null
if [ $? = 1 ] ; then
# they differ: update file version.f90
mv version.f90.tmp version.f90
fi
# do not update if files are the same (prevents useless recompilation)
else
# file version.f90 not existing: create one
mv version.f90.tmp version.f90
fi
espresso-5.1/install/Make.BGP-openMP 0000644 0001750 0001750 00000011466 12341373034 015363 0 ustar mba mba # make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
DFLAGS = -D__AIX -D__XLF -D__LINUX_ESSL -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP
FDFLAGS = -D__AIX,-D__XLF,-D__LINUX_ESSL,-D__MPI,-D__PARA,-D__SCALAPACK,-D__OPENMP
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpixlf90_r
#F90 = bgxlf90_r
CC = bgxlc_r
F77 = bgxlf_r
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -qsuffix=cpp=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -q32 -qalias=noaryovrlp:nointptr -O3 -qstrict -qdpc=e -qsmp=omp -qthreaded
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -q32 -O0
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpixlf90_r
LDFLAGS = -q32 -qsmp=omp -qthreaded
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = -L/opt/ibmmath/essl/4.4/lib/ -lesslsmpbg
BLAS_LIBS_SWITCH = external
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a
# LAPACK_LIBS_SWITCH = internal
# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = -L/opt/ibmmath/essl/4.4/lib/ -lesslsmpbg /homea/hch03/hch033/espresso/lapack-3.2/lapack.a
LAPACK_LIBS_SWITCH = internal
SCALAPACK_LIBS = -L/bgsys/local/scalapack/lib -lscalapack -L/bgsys/local/blacs/lib -lblacs -lblacsF77init -lblacs
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -L/opt/ibmmath/essl/4.4/lib/ -lesslsmpbg
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
MASS_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)
# topdir for linking espresso libs with plugins
TOPDIR = /homea/hch03/hch033/espresso
espresso-5.1/install/README.MinGW 0000644 0001750 0001750 00000003115 12341373034 014610 0 ustar mba mba Notes for cross-compiling Quantum ESPRESSO in serial/parallel from Fedora Linux
to 32-bit and 64-bit Windows using the provided MinGW64/gcc toolchain.
Set up a suitable (virtual) machine and install the following packages:
make git vim-enhanced dos2unix htmldoc latex2html mingw32-nsis
mingw32-gcc-gfortran mingw64-gcc-gfortran tcl tcllib netpbm-progs
Create user 'winbuild' and set password.
Log in and create ssh key pair and append the public key the .ssh/authorized_keys
file of the repository account for automatic file transfer
Edit $HOME/.bash_profile to set environment variables for depositing files
QE4WIN_REPO_HOST QE4WIN_REPO_USER QE4WIN_REPO_DIR
Clone adjusted espresso tree via (XXX: change to svn after completion):
git clone git@bitbucket.org:akohlmey/espresso-qmmm.git espresso-qmmm
cd espresso-qmmm
git checkout mingw-build
From now on, to build and sync the windows installers to the repository with:
cd ~/espresso-qmmm/
git pull
./install/build-mingw-cross.sh
./install/sync-mingw-to-repo.sh
To generate a suitable OpenBLAS dll download the latest OpenBLAS release
source package, unpack it, and change into the unpacked directory
make clean
make BINARY=32 TARGET=CORE2 USE_THREAD=0 CC=i686-w64-mingw32-gcc \
FC=i686-w64-mingw32-gfortran HOSTCC=gcc
mkdir -p ~/espresso-qmmm/install/blas-win32/
cp libopenblas.dll ~/espresso-qmmm/install/blas-win32/
make clean
make BINARY=64 TARGET=CORE2 USE_THREAD=0 CC=x86_64-w64-mingw32-gcc \
FC=x86_64-w64-mingw32-gfortran HOSTCC=gcc
mkdir -p ~/espresso-qmmm/install/blas-win64/
cp libopenblas.dll ~/espresso-qmmm/install/blas-win64/
espresso-5.1/install/configure 0000755 0001750 0001750 00001152437 12341373034 014674 0 ustar mba mba #! /bin/sh
# Guess values for system-dependent variables and create Makefiles.
# Generated by GNU Autoconf 2.69 for ESPRESSO 5.1.svn.
#
#
# Copyright (C) 1992-1996, 1998-2012 Free Software Foundation, Inc.
#
#
# This configure script is free software; the Free Software Foundation
# gives unlimited permission to copy, distribute and modify it.
## -------------------- ##
## M4sh Initialization. ##
## -------------------- ##
# Be more Bourne compatible
DUALCASE=1; export DUALCASE # for MKS sh
if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then :
emulate sh
NULLCMD=:
# Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which
# is contrary to our usage. Disable this feature.
alias -g '${1+"$@"}'='"$@"'
setopt NO_GLOB_SUBST
else
case `(set -o) 2>/dev/null` in #(
*posix*) :
set -o posix ;; #(
*) :
;;
esac
fi
as_nl='
'
export as_nl
# Printing a long string crashes Solaris 7 /usr/bin/printf.
as_echo='\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\'
as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo
as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo$as_echo
# Prefer a ksh shell builtin over an external printf program on Solaris,
# but without wasting forks for bash or zsh.
if test -z "$BASH_VERSION$ZSH_VERSION" \
&& (test "X`print -r -- $as_echo`" = "X$as_echo") 2>/dev/null; then
as_echo='print -r --'
as_echo_n='print -rn --'
elif (test "X`printf %s $as_echo`" = "X$as_echo") 2>/dev/null; then
as_echo='printf %s\n'
as_echo_n='printf %s'
else
if test "X`(/usr/ucb/echo -n -n $as_echo) 2>/dev/null`" = "X-n $as_echo"; then
as_echo_body='eval /usr/ucb/echo -n "$1$as_nl"'
as_echo_n='/usr/ucb/echo -n'
else
as_echo_body='eval expr "X$1" : "X\\(.*\\)"'
as_echo_n_body='eval
arg=$1;
case $arg in #(
*"$as_nl"*)
expr "X$arg" : "X\\(.*\\)$as_nl";
arg=`expr "X$arg" : ".*$as_nl\\(.*\\)"`;;
esac;
expr "X$arg" : "X\\(.*\\)" | tr -d "$as_nl"
'
export as_echo_n_body
as_echo_n='sh -c $as_echo_n_body as_echo'
fi
export as_echo_body
as_echo='sh -c $as_echo_body as_echo'
fi
# The user is always right.
if test "${PATH_SEPARATOR+set}" != set; then
PATH_SEPARATOR=:
(PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && {
(PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 ||
PATH_SEPARATOR=';'
}
fi
# IFS
# We need space, tab and new line, in precisely that order. Quoting is
# there to prevent editors from complaining about space-tab.
# (If _AS_PATH_WALK were called with IFS unset, it would disable word
# splitting by setting IFS to empty value.)
IFS=" "" $as_nl"
# Find who we are. Look in the path if we contain no directory separator.
as_myself=
case $0 in #((
*[\\/]* ) as_myself=$0 ;;
*) as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
test -r "$as_dir/$0" && as_myself=$as_dir/$0 && break
done
IFS=$as_save_IFS
;;
esac
# We did not find ourselves, most probably we were run as `sh COMMAND'
# in which case we are not to be found in the path.
if test "x$as_myself" = x; then
as_myself=$0
fi
if test ! -f "$as_myself"; then
$as_echo "$as_myself: error: cannot find myself; rerun with an absolute file name" >&2
exit 1
fi
# Unset variables that we do not need and which cause bugs (e.g. in
# pre-3.0 UWIN ksh). But do not cause bugs in bash 2.01; the "|| exit 1"
# suppresses any "Segmentation fault" message there. '((' could
# trigger a bug in pdksh 5.2.14.
for as_var in BASH_ENV ENV MAIL MAILPATH
do eval test x\${$as_var+set} = xset \
&& ( (unset $as_var) || exit 1) >/dev/null 2>&1 && unset $as_var || :
done
PS1='$ '
PS2='> '
PS4='+ '
# NLS nuisances.
LC_ALL=C
export LC_ALL
LANGUAGE=C
export LANGUAGE
# CDPATH.
(unset CDPATH) >/dev/null 2>&1 && unset CDPATH
# Use a proper internal environment variable to ensure we don't fall
# into an infinite loop, continuously re-executing ourselves.
if test x"${_as_can_reexec}" != xno && test "x$CONFIG_SHELL" != x; then
_as_can_reexec=no; export _as_can_reexec;
# We cannot yet assume a decent shell, so we have to provide a
# neutralization value for shells without unset; and this also
# works around shells that cannot unset nonexistent variables.
# Preserve -v and -x to the replacement shell.
BASH_ENV=/dev/null
ENV=/dev/null
(unset BASH_ENV) >/dev/null 2>&1 && unset BASH_ENV ENV
case $- in # ((((
*v*x* | *x*v* ) as_opts=-vx ;;
*v* ) as_opts=-v ;;
*x* ) as_opts=-x ;;
* ) as_opts= ;;
esac
exec $CONFIG_SHELL $as_opts "$as_myself" ${1+"$@"}
# Admittedly, this is quite paranoid, since all the known shells bail
# out after a failed `exec'.
$as_echo "$0: could not re-execute with $CONFIG_SHELL" >&2
as_fn_exit 255
fi
# We don't want this to propagate to other subprocesses.
{ _as_can_reexec=; unset _as_can_reexec;}
if test "x$CONFIG_SHELL" = x; then
as_bourne_compatible="if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then :
emulate sh
NULLCMD=:
# Pre-4.2 versions of Zsh do word splitting on \${1+\"\$@\"}, which
# is contrary to our usage. Disable this feature.
alias -g '\${1+\"\$@\"}'='\"\$@\"'
setopt NO_GLOB_SUBST
else
case \`(set -o) 2>/dev/null\` in #(
*posix*) :
set -o posix ;; #(
*) :
;;
esac
fi
"
as_required="as_fn_return () { (exit \$1); }
as_fn_success () { as_fn_return 0; }
as_fn_failure () { as_fn_return 1; }
as_fn_ret_success () { return 0; }
as_fn_ret_failure () { return 1; }
exitcode=0
as_fn_success || { exitcode=1; echo as_fn_success failed.; }
as_fn_failure && { exitcode=1; echo as_fn_failure succeeded.; }
as_fn_ret_success || { exitcode=1; echo as_fn_ret_success failed.; }
as_fn_ret_failure && { exitcode=1; echo as_fn_ret_failure succeeded.; }
if ( set x; as_fn_ret_success y && test x = \"\$1\" ); then :
else
exitcode=1; echo positional parameters were not saved.
fi
test x\$exitcode = x0 || exit 1
test -x / || exit 1"
as_suggested=" as_lineno_1=";as_suggested=$as_suggested$LINENO;as_suggested=$as_suggested" as_lineno_1a=\$LINENO
as_lineno_2=";as_suggested=$as_suggested$LINENO;as_suggested=$as_suggested" as_lineno_2a=\$LINENO
eval 'test \"x\$as_lineno_1'\$as_run'\" != \"x\$as_lineno_2'\$as_run'\" &&
test \"x\`expr \$as_lineno_1'\$as_run' + 1\`\" = \"x\$as_lineno_2'\$as_run'\"' || exit 1
test \$(( 1 + 1 )) = 2 || exit 1"
if (eval "$as_required") 2>/dev/null; then :
as_have_required=yes
else
as_have_required=no
fi
if test x$as_have_required = xyes && (eval "$as_suggested") 2>/dev/null; then :
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
as_found=false
for as_dir in /bin$PATH_SEPARATOR/usr/bin$PATH_SEPARATOR$PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
as_found=:
case $as_dir in #(
/*)
for as_base in sh bash ksh sh5; do
# Try only shells that exist, to save several forks.
as_shell=$as_dir/$as_base
if { test -f "$as_shell" || test -f "$as_shell.exe"; } &&
{ $as_echo "$as_bourne_compatible""$as_required" | as_run=a "$as_shell"; } 2>/dev/null; then :
CONFIG_SHELL=$as_shell as_have_required=yes
if { $as_echo "$as_bourne_compatible""$as_suggested" | as_run=a "$as_shell"; } 2>/dev/null; then :
break 2
fi
fi
done;;
esac
as_found=false
done
$as_found || { if { test -f "$SHELL" || test -f "$SHELL.exe"; } &&
{ $as_echo "$as_bourne_compatible""$as_required" | as_run=a "$SHELL"; } 2>/dev/null; then :
CONFIG_SHELL=$SHELL as_have_required=yes
fi; }
IFS=$as_save_IFS
if test "x$CONFIG_SHELL" != x; then :
export CONFIG_SHELL
# We cannot yet assume a decent shell, so we have to provide a
# neutralization value for shells without unset; and this also
# works around shells that cannot unset nonexistent variables.
# Preserve -v and -x to the replacement shell.
BASH_ENV=/dev/null
ENV=/dev/null
(unset BASH_ENV) >/dev/null 2>&1 && unset BASH_ENV ENV
case $- in # ((((
*v*x* | *x*v* ) as_opts=-vx ;;
*v* ) as_opts=-v ;;
*x* ) as_opts=-x ;;
* ) as_opts= ;;
esac
exec $CONFIG_SHELL $as_opts "$as_myself" ${1+"$@"}
# Admittedly, this is quite paranoid, since all the known shells bail
# out after a failed `exec'.
$as_echo "$0: could not re-execute with $CONFIG_SHELL" >&2
exit 255
fi
if test x$as_have_required = xno; then :
$as_echo "$0: This script requires a shell more modern than all"
$as_echo "$0: the shells that I found on your system."
if test x${ZSH_VERSION+set} = xset ; then
$as_echo "$0: In particular, zsh $ZSH_VERSION has bugs and should"
$as_echo "$0: be upgraded to zsh 4.3.4 or later."
else
$as_echo "$0: Please tell bug-autoconf@gnu.org about your system,
$0: including any error possibly output before this
$0: message. Then install a modern shell, or manually run
$0: the script under such a shell if you do have one."
fi
exit 1
fi
fi
fi
SHELL=${CONFIG_SHELL-/bin/sh}
export SHELL
# Unset more variables known to interfere with behavior of common tools.
CLICOLOR_FORCE= GREP_OPTIONS=
unset CLICOLOR_FORCE GREP_OPTIONS
## --------------------- ##
## M4sh Shell Functions. ##
## --------------------- ##
# as_fn_unset VAR
# ---------------
# Portably unset VAR.
as_fn_unset ()
{
{ eval $1=; unset $1;}
}
as_unset=as_fn_unset
# as_fn_set_status STATUS
# -----------------------
# Set $? to STATUS, without forking.
as_fn_set_status ()
{
return $1
} # as_fn_set_status
# as_fn_exit STATUS
# -----------------
# Exit the shell with STATUS, even in a "trap 0" or "set -e" context.
as_fn_exit ()
{
set +e
as_fn_set_status $1
exit $1
} # as_fn_exit
# as_fn_mkdir_p
# -------------
# Create "$as_dir" as a directory, including parents if necessary.
as_fn_mkdir_p ()
{
case $as_dir in #(
-*) as_dir=./$as_dir;;
esac
test -d "$as_dir" || eval $as_mkdir_p || {
as_dirs=
while :; do
case $as_dir in #(
*\'*) as_qdir=`$as_echo "$as_dir" | sed "s/'/'\\\\\\\\''/g"`;; #'(
*) as_qdir=$as_dir;;
esac
as_dirs="'$as_qdir' $as_dirs"
as_dir=`$as_dirname -- "$as_dir" ||
$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
X"$as_dir" : 'X\(//\)[^/]' \| \
X"$as_dir" : 'X\(//\)$' \| \
X"$as_dir" : 'X\(/\)' \| . 2>/dev/null ||
$as_echo X"$as_dir" |
sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{
s//\1/
q
}
/^X\(\/\/\)[^/].*/{
s//\1/
q
}
/^X\(\/\/\)$/{
s//\1/
q
}
/^X\(\/\).*/{
s//\1/
q
}
s/.*/./; q'`
test -d "$as_dir" && break
done
test -z "$as_dirs" || eval "mkdir $as_dirs"
} || test -d "$as_dir" || as_fn_error $? "cannot create directory $as_dir"
} # as_fn_mkdir_p
# as_fn_executable_p FILE
# -----------------------
# Test if FILE is an executable regular file.
as_fn_executable_p ()
{
test -f "$1" && test -x "$1"
} # as_fn_executable_p
# as_fn_append VAR VALUE
# ----------------------
# Append the text in VALUE to the end of the definition contained in VAR. Take
# advantage of any shell optimizations that allow amortized linear growth over
# repeated appends, instead of the typical quadratic growth present in naive
# implementations.
if (eval "as_var=1; as_var+=2; test x\$as_var = x12") 2>/dev/null; then :
eval 'as_fn_append ()
{
eval $1+=\$2
}'
else
as_fn_append ()
{
eval $1=\$$1\$2
}
fi # as_fn_append
# as_fn_arith ARG...
# ------------------
# Perform arithmetic evaluation on the ARGs, and store the result in the
# global $as_val. Take advantage of shells that can avoid forks. The arguments
# must be portable across $(()) and expr.
if (eval "test \$(( 1 + 1 )) = 2") 2>/dev/null; then :
eval 'as_fn_arith ()
{
as_val=$(( $* ))
}'
else
as_fn_arith ()
{
as_val=`expr "$@" || test $? -eq 1`
}
fi # as_fn_arith
# as_fn_error STATUS ERROR [LINENO LOG_FD]
# ----------------------------------------
# Output "`basename $0`: error: ERROR" to stderr. If LINENO and LOG_FD are
# provided, also output the error to LOG_FD, referencing LINENO. Then exit the
# script with STATUS, using 1 if that was 0.
as_fn_error ()
{
as_status=$1; test $as_status -eq 0 && as_status=1
if test "$4"; then
as_lineno=${as_lineno-"$3"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
$as_echo "$as_me:${as_lineno-$LINENO}: error: $2" >&$4
fi
$as_echo "$as_me: error: $2" >&2
as_fn_exit $as_status
} # as_fn_error
if expr a : '\(a\)' >/dev/null 2>&1 &&
test "X`expr 00001 : '.*\(...\)'`" = X001; then
as_expr=expr
else
as_expr=false
fi
if (basename -- /) >/dev/null 2>&1 && test "X`basename -- / 2>&1`" = "X/"; then
as_basename=basename
else
as_basename=false
fi
if (as_dir=`dirname -- /` && test "X$as_dir" = X/) >/dev/null 2>&1; then
as_dirname=dirname
else
as_dirname=false
fi
as_me=`$as_basename -- "$0" ||
$as_expr X/"$0" : '.*/\([^/][^/]*\)/*$' \| \
X"$0" : 'X\(//\)$' \| \
X"$0" : 'X\(/\)' \| . 2>/dev/null ||
$as_echo X/"$0" |
sed '/^.*\/\([^/][^/]*\)\/*$/{
s//\1/
q
}
/^X\/\(\/\/\)$/{
s//\1/
q
}
/^X\/\(\/\).*/{
s//\1/
q
}
s/.*/./; q'`
# Avoid depending upon Character Ranges.
as_cr_letters='abcdefghijklmnopqrstuvwxyz'
as_cr_LETTERS='ABCDEFGHIJKLMNOPQRSTUVWXYZ'
as_cr_Letters=$as_cr_letters$as_cr_LETTERS
as_cr_digits='0123456789'
as_cr_alnum=$as_cr_Letters$as_cr_digits
as_lineno_1=$LINENO as_lineno_1a=$LINENO
as_lineno_2=$LINENO as_lineno_2a=$LINENO
eval 'test "x$as_lineno_1'$as_run'" != "x$as_lineno_2'$as_run'" &&
test "x`expr $as_lineno_1'$as_run' + 1`" = "x$as_lineno_2'$as_run'"' || {
# Blame Lee E. McMahon (1931-1989) for sed's syntax. :-)
sed -n '
p
/[$]LINENO/=
' <$as_myself |
sed '
s/[$]LINENO.*/&-/
t lineno
b
:lineno
N
:loop
s/[$]LINENO\([^'$as_cr_alnum'_].*\n\)\(.*\)/\2\1\2/
t loop
s/-\n.*//
' >$as_me.lineno &&
chmod +x "$as_me.lineno" ||
{ $as_echo "$as_me: error: cannot create $as_me.lineno; rerun with a POSIX shell" >&2; as_fn_exit 1; }
# If we had to re-execute with $CONFIG_SHELL, we're ensured to have
# already done that, so ensure we don't try to do so again and fall
# in an infinite loop. This has already happened in practice.
_as_can_reexec=no; export _as_can_reexec
# Don't try to exec as it changes $[0], causing all sort of problems
# (the dirname of $[0] is not the place where we might find the
# original and so on. Autoconf is especially sensitive to this).
. "./$as_me.lineno"
# Exit status is that of the last command.
exit
}
ECHO_C= ECHO_N= ECHO_T=
case `echo -n x` in #(((((
-n*)
case `echo 'xy\c'` in
*c*) ECHO_T=' ';; # ECHO_T is single tab character.
xy) ECHO_C='\c';;
*) echo `echo ksh88 bug on AIX 6.1` > /dev/null
ECHO_T=' ';;
esac;;
*)
ECHO_N='-n';;
esac
rm -f conf$$ conf$$.exe conf$$.file
if test -d conf$$.dir; then
rm -f conf$$.dir/conf$$.file
else
rm -f conf$$.dir
mkdir conf$$.dir 2>/dev/null
fi
if (echo >conf$$.file) 2>/dev/null; then
if ln -s conf$$.file conf$$ 2>/dev/null; then
as_ln_s='ln -s'
# ... but there are two gotchas:
# 1) On MSYS, both `ln -s file dir' and `ln file dir' fail.
# 2) DJGPP < 2.04 has no symlinks; `ln -s' creates a wrapper executable.
# In both cases, we have to default to `cp -pR'.
ln -s conf$$.file conf$$.dir 2>/dev/null && test ! -f conf$$.exe ||
as_ln_s='cp -pR'
elif ln conf$$.file conf$$ 2>/dev/null; then
as_ln_s=ln
else
as_ln_s='cp -pR'
fi
else
as_ln_s='cp -pR'
fi
rm -f conf$$ conf$$.exe conf$$.dir/conf$$.file conf$$.file
rmdir conf$$.dir 2>/dev/null
if mkdir -p . 2>/dev/null; then
as_mkdir_p='mkdir -p "$as_dir"'
else
test -d ./-p && rmdir ./-p
as_mkdir_p=false
fi
as_test_x='test -x'
as_executable_p=as_fn_executable_p
# Sed expression to map a string onto a valid CPP name.
as_tr_cpp="eval sed 'y%*$as_cr_letters%P$as_cr_LETTERS%;s%[^_$as_cr_alnum]%_%g'"
# Sed expression to map a string onto a valid variable name.
as_tr_sh="eval sed 'y%*+%pp%;s%[^_$as_cr_alnum]%_%g'"
test -n "$DJDIR" || exec 7<&0 &1
# Name of the host.
# hostname on some systems (SVR3.2, old GNU/Linux) returns a bogus exit status,
# so uname gets run too.
ac_hostname=`(hostname || uname -n) 2>/dev/null | sed 1q`
#
# Initializations.
#
ac_default_prefix=/usr/local
ac_clean_files=
ac_config_libobj_dir=.
LIBOBJS=
cross_compiling=no
subdirs=
MFLAGS=
MAKEFLAGS=
# Identity of this package.
PACKAGE_NAME='ESPRESSO'
PACKAGE_TARNAME='espresso'
PACKAGE_VERSION='5.1.svn'
PACKAGE_STRING='ESPRESSO 5.1.svn'
PACKAGE_BUGREPORT=''
PACKAGE_URL=''
# Factoring default headers for most tests.
ac_includes_default="\
#include
#ifdef HAVE_SYS_TYPES_H
# include
#endif
#ifdef HAVE_SYS_STAT_H
# include
#endif
#ifdef STDC_HEADERS
# include
# include
#else
# ifdef HAVE_STDLIB_H
# include
# endif
#endif
#ifdef HAVE_STRING_H
# if !defined STDC_HEADERS && defined HAVE_MEMORY_H
# include
# endif
# include
#endif
#ifdef HAVE_STRINGS_H
# include
#endif
#ifdef HAVE_INTTYPES_H
# include
#endif
#ifdef HAVE_STDINT_H
# include
#endif
#ifdef HAVE_UNISTD_H
# include
#endif"
ac_subst_vars='LTLIBOBJS
LIBOBJS
extlib_flags
topdir
parallel_report
mass_line
mpi_line
fft_line
scalapack_line
lapack_line
blas_line
f90rule
arflags
ar
scalapack_libs
elpa_libs_switch
mass_libs
mpi_libs
fft_libs
lapack_libs_switch
lapack_libs
blas_libs_switch
blas_libs
ld_libs
ldflags
ld
iflags
imod
pre_fdflags
fflags_nomain
fflags_noopt
fflags
f77
f90flags
mpif90
f90
cppflags
cpp
fdflags
dflags
cflags
cc
wget
ranlib
FLIBS
host_os
host_vendor
host_cpu
host
SET_MAKE
ac_ct_F77
FFLAGS
F77
SIZEOF_INT_P
EGREP
GREP
CPP
ac_ct_CC
CPPFLAGS
CFLAGS
CC
FCFLAGS_f90
OBJEXT
EXEEXT
ac_ct_FC
LDFLAGS
FCFLAGS
FC
build_os
build_vendor
build_cpu
build
EXTLIB_FLAGS
target_alias
host_alias
build_alias
LIBS
ECHO_T
ECHO_N
ECHO_C
DEFS
mandir
localedir
libdir
psdir
pdfdir
dvidir
htmldir
infodir
docdir
oldincludedir
includedir
localstatedir
sharedstatedir
sysconfdir
datadir
datarootdir
libexecdir
sbindir
bindir
program_transform_name
prefix
exec_prefix
PACKAGE_URL
PACKAGE_BUGREPORT
PACKAGE_STRING
PACKAGE_VERSION
PACKAGE_TARNAME
PACKAGE_NAME
PATH_SEPARATOR
SHELL'
ac_subst_files=''
ac_user_opts='
enable_option_checking
enable_parallel
enable_openmp
enable_debug
enable_shared
enable_wrappers
enable_signals
with_scalapack
with_elpa
with_internal_blas
with_internal_lapack
enable_environment
'
ac_precious_vars='build_alias
host_alias
target_alias
EXTLIB_FLAGS
FC
FCFLAGS
LDFLAGS
LIBS
CC
CFLAGS
CPPFLAGS
CPP
F77
FFLAGS'
# Initialize some variables set by options.
ac_init_help=
ac_init_version=false
ac_unrecognized_opts=
ac_unrecognized_sep=
# The variables have the same names as the options, with
# dashes changed to underlines.
cache_file=/dev/null
exec_prefix=NONE
no_create=
no_recursion=
prefix=NONE
program_prefix=NONE
program_suffix=NONE
program_transform_name=s,x,x,
silent=
site=
srcdir=
verbose=
x_includes=NONE
x_libraries=NONE
# Installation directory options.
# These are left unexpanded so users can "make install exec_prefix=/foo"
# and all the variables that are supposed to be based on exec_prefix
# by default will actually change.
# Use braces instead of parens because sh, perl, etc. also accept them.
# (The list follows the same order as the GNU Coding Standards.)
bindir='${exec_prefix}/bin'
sbindir='${exec_prefix}/sbin'
libexecdir='${exec_prefix}/libexec'
datarootdir='${prefix}/share'
datadir='${datarootdir}'
sysconfdir='${prefix}/etc'
sharedstatedir='${prefix}/com'
localstatedir='${prefix}/var'
includedir='${prefix}/include'
oldincludedir='/usr/include'
docdir='${datarootdir}/doc/${PACKAGE_TARNAME}'
infodir='${datarootdir}/info'
htmldir='${docdir}'
dvidir='${docdir}'
pdfdir='${docdir}'
psdir='${docdir}'
libdir='${exec_prefix}/lib'
localedir='${datarootdir}/locale'
mandir='${datarootdir}/man'
ac_prev=
ac_dashdash=
for ac_option
do
# If the previous option needs an argument, assign it.
if test -n "$ac_prev"; then
eval $ac_prev=\$ac_option
ac_prev=
continue
fi
case $ac_option in
*=?*) ac_optarg=`expr "X$ac_option" : '[^=]*=\(.*\)'` ;;
*=) ac_optarg= ;;
*) ac_optarg=yes ;;
esac
# Accept the important Cygnus configure options, so we can diagnose typos.
case $ac_dashdash$ac_option in
--)
ac_dashdash=yes ;;
-bindir | --bindir | --bindi | --bind | --bin | --bi)
ac_prev=bindir ;;
-bindir=* | --bindir=* | --bindi=* | --bind=* | --bin=* | --bi=*)
bindir=$ac_optarg ;;
-build | --build | --buil | --bui | --bu)
ac_prev=build_alias ;;
-build=* | --build=* | --buil=* | --bui=* | --bu=*)
build_alias=$ac_optarg ;;
-cache-file | --cache-file | --cache-fil | --cache-fi \
| --cache-f | --cache- | --cache | --cach | --cac | --ca | --c)
ac_prev=cache_file ;;
-cache-file=* | --cache-file=* | --cache-fil=* | --cache-fi=* \
| --cache-f=* | --cache-=* | --cache=* | --cach=* | --cac=* | --ca=* | --c=*)
cache_file=$ac_optarg ;;
--config-cache | -C)
cache_file=config.cache ;;
-datadir | --datadir | --datadi | --datad)
ac_prev=datadir ;;
-datadir=* | --datadir=* | --datadi=* | --datad=*)
datadir=$ac_optarg ;;
-datarootdir | --datarootdir | --datarootdi | --datarootd | --dataroot \
| --dataroo | --dataro | --datar)
ac_prev=datarootdir ;;
-datarootdir=* | --datarootdir=* | --datarootdi=* | --datarootd=* \
| --dataroot=* | --dataroo=* | --dataro=* | --datar=*)
datarootdir=$ac_optarg ;;
-disable-* | --disable-*)
ac_useropt=`expr "x$ac_option" : 'x-*disable-\(.*\)'`
# Reject names that are not valid shell variable names.
expr "x$ac_useropt" : ".*[^-+._$as_cr_alnum]" >/dev/null &&
as_fn_error $? "invalid feature name: $ac_useropt"
ac_useropt_orig=$ac_useropt
ac_useropt=`$as_echo "$ac_useropt" | sed 's/[-+.]/_/g'`
case $ac_user_opts in
*"
"enable_$ac_useropt"
"*) ;;
*) ac_unrecognized_opts="$ac_unrecognized_opts$ac_unrecognized_sep--disable-$ac_useropt_orig"
ac_unrecognized_sep=', ';;
esac
eval enable_$ac_useropt=no ;;
-docdir | --docdir | --docdi | --doc | --do)
ac_prev=docdir ;;
-docdir=* | --docdir=* | --docdi=* | --doc=* | --do=*)
docdir=$ac_optarg ;;
-dvidir | --dvidir | --dvidi | --dvid | --dvi | --dv)
ac_prev=dvidir ;;
-dvidir=* | --dvidir=* | --dvidi=* | --dvid=* | --dvi=* | --dv=*)
dvidir=$ac_optarg ;;
-enable-* | --enable-*)
ac_useropt=`expr "x$ac_option" : 'x-*enable-\([^=]*\)'`
# Reject names that are not valid shell variable names.
expr "x$ac_useropt" : ".*[^-+._$as_cr_alnum]" >/dev/null &&
as_fn_error $? "invalid feature name: $ac_useropt"
ac_useropt_orig=$ac_useropt
ac_useropt=`$as_echo "$ac_useropt" | sed 's/[-+.]/_/g'`
case $ac_user_opts in
*"
"enable_$ac_useropt"
"*) ;;
*) ac_unrecognized_opts="$ac_unrecognized_opts$ac_unrecognized_sep--enable-$ac_useropt_orig"
ac_unrecognized_sep=', ';;
esac
eval enable_$ac_useropt=\$ac_optarg ;;
-exec-prefix | --exec_prefix | --exec-prefix | --exec-prefi \
| --exec-pref | --exec-pre | --exec-pr | --exec-p | --exec- \
| --exec | --exe | --ex)
ac_prev=exec_prefix ;;
-exec-prefix=* | --exec_prefix=* | --exec-prefix=* | --exec-prefi=* \
| --exec-pref=* | --exec-pre=* | --exec-pr=* | --exec-p=* | --exec-=* \
| --exec=* | --exe=* | --ex=*)
exec_prefix=$ac_optarg ;;
-gas | --gas | --ga | --g)
# Obsolete; use --with-gas.
with_gas=yes ;;
-help | --help | --hel | --he | -h)
ac_init_help=long ;;
-help=r* | --help=r* | --hel=r* | --he=r* | -hr*)
ac_init_help=recursive ;;
-help=s* | --help=s* | --hel=s* | --he=s* | -hs*)
ac_init_help=short ;;
-host | --host | --hos | --ho)
ac_prev=host_alias ;;
-host=* | --host=* | --hos=* | --ho=*)
host_alias=$ac_optarg ;;
-htmldir | --htmldir | --htmldi | --htmld | --html | --htm | --ht)
ac_prev=htmldir ;;
-htmldir=* | --htmldir=* | --htmldi=* | --htmld=* | --html=* | --htm=* \
| --ht=*)
htmldir=$ac_optarg ;;
-includedir | --includedir | --includedi | --included | --include \
| --includ | --inclu | --incl | --inc)
ac_prev=includedir ;;
-includedir=* | --includedir=* | --includedi=* | --included=* | --include=* \
| --includ=* | --inclu=* | --incl=* | --inc=*)
includedir=$ac_optarg ;;
-infodir | --infodir | --infodi | --infod | --info | --inf)
ac_prev=infodir ;;
-infodir=* | --infodir=* | --infodi=* | --infod=* | --info=* | --inf=*)
infodir=$ac_optarg ;;
-libdir | --libdir | --libdi | --libd)
ac_prev=libdir ;;
-libdir=* | --libdir=* | --libdi=* | --libd=*)
libdir=$ac_optarg ;;
-libexecdir | --libexecdir | --libexecdi | --libexecd | --libexec \
| --libexe | --libex | --libe)
ac_prev=libexecdir ;;
-libexecdir=* | --libexecdir=* | --libexecdi=* | --libexecd=* | --libexec=* \
| --libexe=* | --libex=* | --libe=*)
libexecdir=$ac_optarg ;;
-localedir | --localedir | --localedi | --localed | --locale)
ac_prev=localedir ;;
-localedir=* | --localedir=* | --localedi=* | --localed=* | --locale=*)
localedir=$ac_optarg ;;
-localstatedir | --localstatedir | --localstatedi | --localstated \
| --localstate | --localstat | --localsta | --localst | --locals)
ac_prev=localstatedir ;;
-localstatedir=* | --localstatedir=* | --localstatedi=* | --localstated=* \
| --localstate=* | --localstat=* | --localsta=* | --localst=* | --locals=*)
localstatedir=$ac_optarg ;;
-mandir | --mandir | --mandi | --mand | --man | --ma | --m)
ac_prev=mandir ;;
-mandir=* | --mandir=* | --mandi=* | --mand=* | --man=* | --ma=* | --m=*)
mandir=$ac_optarg ;;
-nfp | --nfp | --nf)
# Obsolete; use --without-fp.
with_fp=no ;;
-no-create | --no-create | --no-creat | --no-crea | --no-cre \
| --no-cr | --no-c | -n)
no_create=yes ;;
-no-recursion | --no-recursion | --no-recursio | --no-recursi \
| --no-recurs | --no-recur | --no-recu | --no-rec | --no-re | --no-r)
no_recursion=yes ;;
-oldincludedir | --oldincludedir | --oldincludedi | --oldincluded \
| --oldinclude | --oldinclud | --oldinclu | --oldincl | --oldinc \
| --oldin | --oldi | --old | --ol | --o)
ac_prev=oldincludedir ;;
-oldincludedir=* | --oldincludedir=* | --oldincludedi=* | --oldincluded=* \
| --oldinclude=* | --oldinclud=* | --oldinclu=* | --oldincl=* | --oldinc=* \
| --oldin=* | --oldi=* | --old=* | --ol=* | --o=*)
oldincludedir=$ac_optarg ;;
-prefix | --prefix | --prefi | --pref | --pre | --pr | --p)
ac_prev=prefix ;;
-prefix=* | --prefix=* | --prefi=* | --pref=* | --pre=* | --pr=* | --p=*)
prefix=$ac_optarg ;;
-program-prefix | --program-prefix | --program-prefi | --program-pref \
| --program-pre | --program-pr | --program-p)
ac_prev=program_prefix ;;
-program-prefix=* | --program-prefix=* | --program-prefi=* \
| --program-pref=* | --program-pre=* | --program-pr=* | --program-p=*)
program_prefix=$ac_optarg ;;
-program-suffix | --program-suffix | --program-suffi | --program-suff \
| --program-suf | --program-su | --program-s)
ac_prev=program_suffix ;;
-program-suffix=* | --program-suffix=* | --program-suffi=* \
| --program-suff=* | --program-suf=* | --program-su=* | --program-s=*)
program_suffix=$ac_optarg ;;
-program-transform-name | --program-transform-name \
| --program-transform-nam | --program-transform-na \
| --program-transform-n | --program-transform- \
| --program-transform | --program-transfor \
| --program-transfo | --program-transf \
| --program-trans | --program-tran \
| --progr-tra | --program-tr | --program-t)
ac_prev=program_transform_name ;;
-program-transform-name=* | --program-transform-name=* \
| --program-transform-nam=* | --program-transform-na=* \
| --program-transform-n=* | --program-transform-=* \
| --program-transform=* | --program-transfor=* \
| --program-transfo=* | --program-transf=* \
| --program-trans=* | --program-tran=* \
| --progr-tra=* | --program-tr=* | --program-t=*)
program_transform_name=$ac_optarg ;;
-pdfdir | --pdfdir | --pdfdi | --pdfd | --pdf | --pd)
ac_prev=pdfdir ;;
-pdfdir=* | --pdfdir=* | --pdfdi=* | --pdfd=* | --pdf=* | --pd=*)
pdfdir=$ac_optarg ;;
-psdir | --psdir | --psdi | --psd | --ps)
ac_prev=psdir ;;
-psdir=* | --psdir=* | --psdi=* | --psd=* | --ps=*)
psdir=$ac_optarg ;;
-q | -quiet | --quiet | --quie | --qui | --qu | --q \
| -silent | --silent | --silen | --sile | --sil)
silent=yes ;;
-sbindir | --sbindir | --sbindi | --sbind | --sbin | --sbi | --sb)
ac_prev=sbindir ;;
-sbindir=* | --sbindir=* | --sbindi=* | --sbind=* | --sbin=* \
| --sbi=* | --sb=*)
sbindir=$ac_optarg ;;
-sharedstatedir | --sharedstatedir | --sharedstatedi \
| --sharedstated | --sharedstate | --sharedstat | --sharedsta \
| --sharedst | --shareds | --shared | --share | --shar \
| --sha | --sh)
ac_prev=sharedstatedir ;;
-sharedstatedir=* | --sharedstatedir=* | --sharedstatedi=* \
| --sharedstated=* | --sharedstate=* | --sharedstat=* | --sharedsta=* \
| --sharedst=* | --shareds=* | --shared=* | --share=* | --shar=* \
| --sha=* | --sh=*)
sharedstatedir=$ac_optarg ;;
-site | --site | --sit)
ac_prev=site ;;
-site=* | --site=* | --sit=*)
site=$ac_optarg ;;
-srcdir | --srcdir | --srcdi | --srcd | --src | --sr)
ac_prev=srcdir ;;
-srcdir=* | --srcdir=* | --srcdi=* | --srcd=* | --src=* | --sr=*)
srcdir=$ac_optarg ;;
-sysconfdir | --sysconfdir | --sysconfdi | --sysconfd | --sysconf \
| --syscon | --sysco | --sysc | --sys | --sy)
ac_prev=sysconfdir ;;
-sysconfdir=* | --sysconfdir=* | --sysconfdi=* | --sysconfd=* | --sysconf=* \
| --syscon=* | --sysco=* | --sysc=* | --sys=* | --sy=*)
sysconfdir=$ac_optarg ;;
-target | --target | --targe | --targ | --tar | --ta | --t)
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\`configure' configures ESPRESSO 5.1.svn to adapt to many kinds of systems.
Usage: $0 [OPTION]... [VAR=VALUE]...
To assign environment variables (e.g., CC, CFLAGS...), specify them as
VAR=VALUE. See below for descriptions of some of the useful variables.
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[PREFIX]
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--sbindir=DIR system admin executables [EPREFIX/sbin]
--libexecdir=DIR program executables [EPREFIX/libexec]
--sysconfdir=DIR read-only single-machine data [PREFIX/etc]
--sharedstatedir=DIR modifiable architecture-independent data [PREFIX/com]
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--libdir=DIR object code libraries [EPREFIX/lib]
--includedir=DIR C header files [PREFIX/include]
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FC Fortran compiler command
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LDFLAGS linker flags, e.g. -L if you have libraries in a
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LIBS libraries to pass to the linker, e.g. -l
CC C compiler command
CFLAGS C compiler flags
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CPP C preprocessor
F77 Fortran 77 compiler command
FFLAGS Fortran 77 compiler flags
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ESPRESSO configure 5.1.svn
generated by GNU Autoconf 2.69
Copyright (C) 2012 Free Software Foundation, Inc.
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FILE *f = fopen ("conftest.val", "w");
if (! f)
return 1;
if (($2) < 0)
{
long int i = longval ();
if (i != ($2))
return 1;
fprintf (f, "%ld", i);
}
else
{
unsigned long int i = ulongval ();
if (i != ($2))
return 1;
fprintf (f, "%lu", i);
}
/* Do not output a trailing newline, as this causes \r\n confusion
on some platforms. */
return ferror (f) || fclose (f) != 0;
;
return 0;
}
_ACEOF
if ac_fn_c_try_run "$LINENO"; then :
echo >>conftest.val; read $3 &5
(eval "$ac_cpp conftest.$ac_ext") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
grep -v '^ *+' conftest.err >conftest.er1
cat conftest.er1 >&5
mv -f conftest.er1 conftest.err
fi
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; } > conftest.i && {
test -z "$ac_c_preproc_warn_flag$ac_c_werror_flag" ||
test ! -s conftest.err
}; then :
ac_retval=0
else
$as_echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5
ac_retval=1
fi
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
as_fn_set_status $ac_retval
} # ac_fn_c_try_cpp
# ac_fn_c_check_header_compile LINENO HEADER VAR INCLUDES
# -------------------------------------------------------
# Tests whether HEADER exists and can be compiled using the include files in
# INCLUDES, setting the cache variable VAR accordingly.
ac_fn_c_check_header_compile ()
{
as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $2" >&5
$as_echo_n "checking for $2... " >&6; }
if eval \${$3+:} false; then :
$as_echo_n "(cached) " >&6
else
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
$4
#include <$2>
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
eval "$3=yes"
else
eval "$3=no"
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
eval ac_res=\$$3
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
$as_echo "$ac_res" >&6; }
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
} # ac_fn_c_check_header_compile
# ac_fn_c_check_header_mongrel LINENO HEADER VAR INCLUDES
# -------------------------------------------------------
# Tests whether HEADER exists, giving a warning if it cannot be compiled using
# the include files in INCLUDES and setting the cache variable VAR
# accordingly.
ac_fn_c_check_header_mongrel ()
{
as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
if eval \${$3+:} false; then :
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $2" >&5
$as_echo_n "checking for $2... " >&6; }
if eval \${$3+:} false; then :
$as_echo_n "(cached) " >&6
fi
eval ac_res=\$$3
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
$as_echo "$ac_res" >&6; }
else
# Is the header compilable?
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking $2 usability" >&5
$as_echo_n "checking $2 usability... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
$4
#include <$2>
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
ac_header_compiler=yes
else
ac_header_compiler=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_header_compiler" >&5
$as_echo "$ac_header_compiler" >&6; }
# Is the header present?
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking $2 presence" >&5
$as_echo_n "checking $2 presence... " >&6; }
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include <$2>
_ACEOF
if ac_fn_c_try_cpp "$LINENO"; then :
ac_header_preproc=yes
else
ac_header_preproc=no
fi
rm -f conftest.err conftest.i conftest.$ac_ext
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_header_preproc" >&5
$as_echo "$ac_header_preproc" >&6; }
# So? What about this header?
case $ac_header_compiler:$ac_header_preproc:$ac_c_preproc_warn_flag in #((
yes:no: )
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: accepted by the compiler, rejected by the preprocessor!" >&5
$as_echo "$as_me: WARNING: $2: accepted by the compiler, rejected by the preprocessor!" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: proceeding with the compiler's result" >&5
$as_echo "$as_me: WARNING: $2: proceeding with the compiler's result" >&2;}
;;
no:yes:* )
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: present but cannot be compiled" >&5
$as_echo "$as_me: WARNING: $2: present but cannot be compiled" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: check for missing prerequisite headers?" >&5
$as_echo "$as_me: WARNING: $2: check for missing prerequisite headers?" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: see the Autoconf documentation" >&5
$as_echo "$as_me: WARNING: $2: see the Autoconf documentation" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: section \"Present But Cannot Be Compiled\"" >&5
$as_echo "$as_me: WARNING: $2: section \"Present But Cannot Be Compiled\"" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $2: proceeding with the compiler's result" >&5
$as_echo "$as_me: WARNING: $2: proceeding with the compiler's result" >&2;}
;;
esac
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $2" >&5
$as_echo_n "checking for $2... " >&6; }
if eval \${$3+:} false; then :
$as_echo_n "(cached) " >&6
else
eval "$3=\$ac_header_compiler"
fi
eval ac_res=\$$3
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
$as_echo "$ac_res" >&6; }
fi
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
} # ac_fn_c_check_header_mongrel
# ac_fn_c_check_member LINENO AGGR MEMBER VAR INCLUDES
# ----------------------------------------------------
# Tries to find if the field MEMBER exists in type AGGR, after including
# INCLUDES, setting cache variable VAR accordingly.
ac_fn_c_check_member ()
{
as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $2.$3" >&5
$as_echo_n "checking for $2.$3... " >&6; }
if eval \${$4+:} false; then :
$as_echo_n "(cached) " >&6
else
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
$5
int
main ()
{
static $2 ac_aggr;
if (ac_aggr.$3)
return 0;
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
eval "$4=yes"
else
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
$5
int
main ()
{
static $2 ac_aggr;
if (sizeof ac_aggr.$3)
return 0;
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
eval "$4=yes"
else
eval "$4=no"
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
eval ac_res=\$$4
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_res" >&5
$as_echo "$ac_res" >&6; }
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
} # ac_fn_c_check_member
# ac_fn_f77_try_compile LINENO
# ----------------------------
# Try to compile conftest.$ac_ext, and return whether this succeeded.
ac_fn_f77_try_compile ()
{
as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
rm -f conftest.$ac_objext
if { { ac_try="$ac_compile"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compile") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
grep -v '^ *+' conftest.err >conftest.er1
cat conftest.er1 >&5
mv -f conftest.er1 conftest.err
fi
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; } && {
test -z "$ac_f77_werror_flag" ||
test ! -s conftest.err
} && test -s conftest.$ac_objext; then :
ac_retval=0
else
$as_echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5
ac_retval=1
fi
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
as_fn_set_status $ac_retval
} # ac_fn_f77_try_compile
# ac_fn_c_try_link LINENO
# -----------------------
# Try to link conftest.$ac_ext, and return whether this succeeded.
ac_fn_c_try_link ()
{
as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
rm -f conftest.$ac_objext conftest$ac_exeext
if { { ac_try="$ac_link"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_link") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
grep -v '^ *+' conftest.err >conftest.er1
cat conftest.er1 >&5
mv -f conftest.er1 conftest.err
fi
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; } && {
test -z "$ac_c_werror_flag" ||
test ! -s conftest.err
} && test -s conftest$ac_exeext && {
test "$cross_compiling" = yes ||
test -x conftest$ac_exeext
}; then :
ac_retval=0
else
$as_echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5
ac_retval=1
fi
# Delete the IPA/IPO (Inter Procedural Analysis/Optimization) information
# created by the PGI compiler (conftest_ipa8_conftest.oo), as it would
# interfere with the next link command; also delete a directory that is
# left behind by Apple's compiler. We do this before executing the actions.
rm -rf conftest.dSYM conftest_ipa8_conftest.oo
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
as_fn_set_status $ac_retval
} # ac_fn_c_try_link
# ac_fn_f77_try_link LINENO
# -------------------------
# Try to link conftest.$ac_ext, and return whether this succeeded.
ac_fn_f77_try_link ()
{
as_lineno=${as_lineno-"$1"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
rm -f conftest.$ac_objext conftest$ac_exeext
if { { ac_try="$ac_link"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_link") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
grep -v '^ *+' conftest.err >conftest.er1
cat conftest.er1 >&5
mv -f conftest.er1 conftest.err
fi
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; } && {
test -z "$ac_f77_werror_flag" ||
test ! -s conftest.err
} && test -s conftest$ac_exeext && {
test "$cross_compiling" = yes ||
test -x conftest$ac_exeext
}; then :
ac_retval=0
else
$as_echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5
ac_retval=1
fi
# Delete the IPA/IPO (Inter Procedural Analysis/Optimization) information
# created by the PGI compiler (conftest_ipa8_conftest.oo), as it would
# interfere with the next link command; also delete a directory that is
# left behind by Apple's compiler. We do this before executing the actions.
rm -rf conftest.dSYM conftest_ipa8_conftest.oo
eval $as_lineno_stack; ${as_lineno_stack:+:} unset as_lineno
as_fn_set_status $ac_retval
} # ac_fn_f77_try_link
cat >config.log <<_ACEOF
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.
It was created by ESPRESSO $as_me 5.1.svn, which was
generated by GNU Autoconf 2.69. Invocation command line was
$ $0 $@
_ACEOF
exec 5>>config.log
{
cat <<_ASUNAME
## --------- ##
## Platform. ##
## --------- ##
hostname = `(hostname || uname -n) 2>/dev/null | sed 1q`
uname -m = `(uname -m) 2>/dev/null || echo unknown`
uname -r = `(uname -r) 2>/dev/null || echo unknown`
uname -s = `(uname -s) 2>/dev/null || echo unknown`
uname -v = `(uname -v) 2>/dev/null || echo unknown`
/usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null || echo unknown`
/bin/uname -X = `(/bin/uname -X) 2>/dev/null || echo unknown`
/bin/arch = `(/bin/arch) 2>/dev/null || echo unknown`
/usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null || echo unknown`
/usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null || echo unknown`
/usr/bin/hostinfo = `(/usr/bin/hostinfo) 2>/dev/null || echo unknown`
/bin/machine = `(/bin/machine) 2>/dev/null || echo unknown`
/usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null || echo unknown`
/bin/universe = `(/bin/universe) 2>/dev/null || echo unknown`
_ASUNAME
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
$as_echo "PATH: $as_dir"
done
IFS=$as_save_IFS
} >&5
cat >&5 <<_ACEOF
## ----------- ##
## Core tests. ##
## ----------- ##
_ACEOF
# Keep a trace of the command line.
# Strip out --no-create and --no-recursion so they do not pile up.
# Strip out --silent because we don't want to record it for future runs.
# Also quote any args containing shell meta-characters.
# Make two passes to allow for proper duplicate-argument suppression.
ac_configure_args=
ac_configure_args0=
ac_configure_args1=
ac_must_keep_next=false
for ac_pass in 1 2
do
for ac_arg
do
case $ac_arg in
-no-create | --no-c* | -n | -no-recursion | --no-r*) continue ;;
-q | -quiet | --quiet | --quie | --qui | --qu | --q \
| -silent | --silent | --silen | --sile | --sil)
continue ;;
*\'*)
ac_arg=`$as_echo "$ac_arg" | sed "s/'/'\\\\\\\\''/g"` ;;
esac
case $ac_pass in
1) as_fn_append ac_configure_args0 " '$ac_arg'" ;;
2)
as_fn_append ac_configure_args1 " '$ac_arg'"
if test $ac_must_keep_next = true; then
ac_must_keep_next=false # Got value, back to normal.
else
case $ac_arg in
*=* | --config-cache | -C | -disable-* | --disable-* \
| -enable-* | --enable-* | -gas | --g* | -nfp | --nf* \
| -q | -quiet | --q* | -silent | --sil* | -v | -verb* \
| -with-* | --with-* | -without-* | --without-* | --x)
case "$ac_configure_args0 " in
"$ac_configure_args1"*" '$ac_arg' "* ) continue ;;
esac
;;
-* ) ac_must_keep_next=true ;;
esac
fi
as_fn_append ac_configure_args " '$ac_arg'"
;;
esac
done
done
{ ac_configure_args0=; unset ac_configure_args0;}
{ ac_configure_args1=; unset ac_configure_args1;}
# When interrupted or exit'd, cleanup temporary files, and complete
# config.log. We remove comments because anyway the quotes in there
# would cause problems or look ugly.
# WARNING: Use '\'' to represent an apostrophe within the trap.
# WARNING: Do not start the trap code with a newline, due to a FreeBSD 4.0 bug.
trap 'exit_status=$?
# Save into config.log some information that might help in debugging.
{
echo
$as_echo "## ---------------- ##
## Cache variables. ##
## ---------------- ##"
echo
# The following way of writing the cache mishandles newlines in values,
(
for ac_var in `(set) 2>&1 | sed -n '\''s/^\([a-zA-Z_][a-zA-Z0-9_]*\)=.*/\1/p'\''`; do
eval ac_val=\$$ac_var
case $ac_val in #(
*${as_nl}*)
case $ac_var in #(
*_cv_*) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cache variable $ac_var contains a newline" >&5
$as_echo "$as_me: WARNING: cache variable $ac_var contains a newline" >&2;} ;;
esac
case $ac_var in #(
_ | IFS | as_nl) ;; #(
BASH_ARGV | BASH_SOURCE) eval $ac_var= ;; #(
*) { eval $ac_var=; unset $ac_var;} ;;
esac ;;
esac
done
(set) 2>&1 |
case $as_nl`(ac_space='\'' '\''; set) 2>&1` in #(
*${as_nl}ac_space=\ *)
sed -n \
"s/'\''/'\''\\\\'\'''\''/g;
s/^\\([_$as_cr_alnum]*_cv_[_$as_cr_alnum]*\\)=\\(.*\\)/\\1='\''\\2'\''/p"
;; #(
*)
sed -n "/^[_$as_cr_alnum]*_cv_[_$as_cr_alnum]*=/p"
;;
esac |
sort
)
echo
$as_echo "## ----------------- ##
## Output variables. ##
## ----------------- ##"
echo
for ac_var in $ac_subst_vars
do
eval ac_val=\$$ac_var
case $ac_val in
*\'\''*) ac_val=`$as_echo "$ac_val" | sed "s/'\''/'\''\\\\\\\\'\'''\''/g"`;;
esac
$as_echo "$ac_var='\''$ac_val'\''"
done | sort
echo
if test -n "$ac_subst_files"; then
$as_echo "## ------------------- ##
## File substitutions. ##
## ------------------- ##"
echo
for ac_var in $ac_subst_files
do
eval ac_val=\$$ac_var
case $ac_val in
*\'\''*) ac_val=`$as_echo "$ac_val" | sed "s/'\''/'\''\\\\\\\\'\'''\''/g"`;;
esac
$as_echo "$ac_var='\''$ac_val'\''"
done | sort
echo
fi
if test -s confdefs.h; then
$as_echo "## ----------- ##
## confdefs.h. ##
## ----------- ##"
echo
cat confdefs.h
echo
fi
test "$ac_signal" != 0 &&
$as_echo "$as_me: caught signal $ac_signal"
$as_echo "$as_me: exit $exit_status"
} >&5
rm -f core *.core core.conftest.* &&
rm -f -r conftest* confdefs* conf$$* $ac_clean_files &&
exit $exit_status
' 0
for ac_signal in 1 2 13 15; do
trap 'ac_signal='$ac_signal'; as_fn_exit 1' $ac_signal
done
ac_signal=0
# confdefs.h avoids OS command line length limits that DEFS can exceed.
rm -f -r conftest* confdefs.h
$as_echo "/* confdefs.h */" > confdefs.h
# Predefined preprocessor variables.
cat >>confdefs.h <<_ACEOF
#define PACKAGE_NAME "$PACKAGE_NAME"
_ACEOF
cat >>confdefs.h <<_ACEOF
#define PACKAGE_TARNAME "$PACKAGE_TARNAME"
_ACEOF
cat >>confdefs.h <<_ACEOF
#define PACKAGE_VERSION "$PACKAGE_VERSION"
_ACEOF
cat >>confdefs.h <<_ACEOF
#define PACKAGE_STRING "$PACKAGE_STRING"
_ACEOF
cat >>confdefs.h <<_ACEOF
#define PACKAGE_BUGREPORT "$PACKAGE_BUGREPORT"
_ACEOF
cat >>confdefs.h <<_ACEOF
#define PACKAGE_URL "$PACKAGE_URL"
_ACEOF
# Let the site file select an alternate cache file if it wants to.
# Prefer an explicitly selected file to automatically selected ones.
ac_site_file1=NONE
ac_site_file2=NONE
if test -n "$CONFIG_SITE"; then
# We do not want a PATH search for config.site.
case $CONFIG_SITE in #((
-*) ac_site_file1=./$CONFIG_SITE;;
*/*) ac_site_file1=$CONFIG_SITE;;
*) ac_site_file1=./$CONFIG_SITE;;
esac
elif test "x$prefix" != xNONE; then
ac_site_file1=$prefix/share/config.site
ac_site_file2=$prefix/etc/config.site
else
ac_site_file1=$ac_default_prefix/share/config.site
ac_site_file2=$ac_default_prefix/etc/config.site
fi
for ac_site_file in "$ac_site_file1" "$ac_site_file2"
do
test "x$ac_site_file" = xNONE && continue
if test /dev/null != "$ac_site_file" && test -r "$ac_site_file"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: loading site script $ac_site_file" >&5
$as_echo "$as_me: loading site script $ac_site_file" >&6;}
sed 's/^/| /' "$ac_site_file" >&5
. "$ac_site_file" \
|| { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "failed to load site script $ac_site_file
See \`config.log' for more details" "$LINENO" 5; }
fi
done
if test -r "$cache_file"; then
# Some versions of bash will fail to source /dev/null (special files
# actually), so we avoid doing that. DJGPP emulates it as a regular file.
if test /dev/null != "$cache_file" && test -f "$cache_file"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: loading cache $cache_file" >&5
$as_echo "$as_me: loading cache $cache_file" >&6;}
case $cache_file in
[\\/]* | ?:[\\/]* ) . "$cache_file";;
*) . "./$cache_file";;
esac
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: creating cache $cache_file" >&5
$as_echo "$as_me: creating cache $cache_file" >&6;}
>$cache_file
fi
# Check that the precious variables saved in the cache have kept the same
# value.
ac_cache_corrupted=false
for ac_var in $ac_precious_vars; do
eval ac_old_set=\$ac_cv_env_${ac_var}_set
eval ac_new_set=\$ac_env_${ac_var}_set
eval ac_old_val=\$ac_cv_env_${ac_var}_value
eval ac_new_val=\$ac_env_${ac_var}_value
case $ac_old_set,$ac_new_set in
set,)
{ $as_echo "$as_me:${as_lineno-$LINENO}: error: \`$ac_var' was set to \`$ac_old_val' in the previous run" >&5
$as_echo "$as_me: error: \`$ac_var' was set to \`$ac_old_val' in the previous run" >&2;}
ac_cache_corrupted=: ;;
,set)
{ $as_echo "$as_me:${as_lineno-$LINENO}: error: \`$ac_var' was not set in the previous run" >&5
$as_echo "$as_me: error: \`$ac_var' was not set in the previous run" >&2;}
ac_cache_corrupted=: ;;
,);;
*)
if test "x$ac_old_val" != "x$ac_new_val"; then
# differences in whitespace do not lead to failure.
ac_old_val_w=`echo x $ac_old_val`
ac_new_val_w=`echo x $ac_new_val`
if test "$ac_old_val_w" != "$ac_new_val_w"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: error: \`$ac_var' has changed since the previous run:" >&5
$as_echo "$as_me: error: \`$ac_var' has changed since the previous run:" >&2;}
ac_cache_corrupted=:
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: warning: ignoring whitespace changes in \`$ac_var' since the previous run:" >&5
$as_echo "$as_me: warning: ignoring whitespace changes in \`$ac_var' since the previous run:" >&2;}
eval $ac_var=\$ac_old_val
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: former value: \`$ac_old_val'" >&5
$as_echo "$as_me: former value: \`$ac_old_val'" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: current value: \`$ac_new_val'" >&5
$as_echo "$as_me: current value: \`$ac_new_val'" >&2;}
fi;;
esac
# Pass precious variables to config.status.
if test "$ac_new_set" = set; then
case $ac_new_val in
*\'*) ac_arg=$ac_var=`$as_echo "$ac_new_val" | sed "s/'/'\\\\\\\\''/g"` ;;
*) ac_arg=$ac_var=$ac_new_val ;;
esac
case " $ac_configure_args " in
*" '$ac_arg' "*) ;; # Avoid dups. Use of quotes ensures accuracy.
*) as_fn_append ac_configure_args " '$ac_arg'" ;;
esac
fi
done
if $ac_cache_corrupted; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: error: changes in the environment can compromise the build" >&5
$as_echo "$as_me: error: changes in the environment can compromise the build" >&2;}
as_fn_error $? "run \`make distclean' and/or \`rm $cache_file' and start over" "$LINENO" 5
fi
## -------------------- ##
## Main body of script. ##
## -------------------- ##
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
# ----------------------------
# Non-standard precious variables
# ----------------------------
# -----------------------------
# options
# -----------------------------
# Check whether --enable-parallel was given.
if test "${enable_parallel+set}" = set; then :
enableval=$enable_parallel; set_use_parallel=1
if test "$enableval" = "yes" ; then
use_parallel=1
else
use_parallel=0
fi
else
set_use_parallel=0 use_parallel=1
fi
# Check whether --enable-openmp was given.
if test "${enable_openmp+set}" = set; then :
enableval=$enable_openmp; if test "$enableval" = "yes" ; then
use_openmp=1
else
use_openmp=0
fi
else
use_openmp=0
fi
# debug flags are implemented only for a few cases
# Check whether --enable-debug was given.
if test "${enable_debug+set}" = set; then :
enableval=$enable_debug; if test "$enableval" = "yes" ; then
use_debug=1
else
use_debug=0
fi
else
use_debug=0
fi
# shared library flags are implemented only for a few (untested) cases
# Check whether --enable-shared was given.
if test "${enable_shared+set}" = set; then :
enableval=$enable_shared; if test "$enableval" = "yes" ; then
use_shared=1
else
use_shared=0
fi
else
use_shared=1
fi
# the C-to-Fortran wrapper check may cause trouble on some machines
# Check whether --enable-wrappers was given.
if test "${enable_wrappers+set}" = set; then :
enableval=$enable_wrappers; if test "$enableval" = "yes" ; then
check_wrappers=1
else
check_wrappers=0
fi
else
check_wrappers=1
fi
# Check whether --enable-signals was given.
if test "${enable_signals+set}" = set; then :
enableval=$enable_signals; if test "$enableval" = "yes" ; then
use_signals=1
else
use_signals=0
fi
else
use_signals=0
fi
# -----------------------------
# packages
# ----------------------------
# Check whether --with-scalapack was given.
if test "${with_scalapack+set}" = set; then :
withval=$with_scalapack; if test "$withval" = "yes" ; then
with_scalapack=1
elif test "$withval" = "intel" ; then
with_scalapack=2
elif test "$withval" = "no" ; then
with_scalapack=0
fi
else
with_scalapack=1
fi
# Check whether --with-elpa was given.
if test "${with_elpa+set}" = set; then :
withval=$with_elpa; if test "$withval" = "yes" ; then
with_elpa=1
elif test "$withval" = "no" ; then
with_elpa=0
else
with_elpa=2
with_elpa_path="$withval"
fi
else
with_elpa=0
fi
# Check whether --with-internal-blas was given.
if test "${with_internal_blas+set}" = set; then :
withval=$with_internal_blas; if test "$withval" = "yes" ; then
use_internal_blas=1
else
use_internal_blas=0
fi
else
use_internal_blas=0
fi
# Check whether --with-internal-lapack was given.
if test "${with_internal_lapack+set}" = set; then :
withval=$with_internal_lapack; if test "$withval" = "yes" ; then
use_internal_lapack=1
else
use_internal_lapack=0
fi
else
use_internal_lapack=0
fi
# -----------------------------
# more options
# ----------------------------
# Check whether --enable-environment was given.
if test "${enable_environment+set}" = set; then :
enableval=$enable_environment; if test "$enableval" = "yes" ; then
enable_environment=1
else
enable_environment=0
fi
else
enable_environment=0
fi
# store variables from the environment, if set (may be or not be set)
# If set, they take precedence over configure internal choice.
# Flags and libraries are accepted without further testing;
# compilers are tested. Specify compiler name only, not the full path
# (i.e. F90=/usr/local/bin/f90 may not work, use F90=f90)
topdir=$TOPDIR # current directory
arch=$ARCH # see below for recognized architectures
env_cc=$CC # C compiler (must be in the execution path)
cpp=$CPP # C preprocessor (as above)
cflags=$CFLAGS # Flags for C compiler
cppflags=$CPPFLAGS # Flags for C preprocessor
dflags=$DFLAGS # Fortran file preprocessing options, e.g. -D__DEFINE_THIS
iflags=$IFLAGS # Location of include files - shouldn't be needed
f77=$F77 # Fortran 77 serial compiler (must be in execution path)
f90=$F90 # Fortran 90 serial compiler (must be in execution path)
mpif90=$MPIF90 # Fortran 90 parallel compiler (must be in execution path)
fflags=$FFLAGS # Flags for Fortran 77 and 90 compilers
fflags_nomain=$FFLAGS_NOMAIN # Flags for linking Fortran sources with main in a different language
fflags_noopt=$FFLAGS_NOOPT # as FFLAGS With optimization disabled
f90flags=$F90FLAGS # Flags for Fortran 90 compiler only
ld=$LD # Loader (must be in the execution path)
ldflags=$LDFLAGS # Flags for loader
ld_libs=$LD_LIBS # Additional libraries
blas_libs=$BLAS_LIBS # blas library - specify e.g. /my/blas/lib/libmyblas.a
# or -L/my/blas/lib -lmyblas
lapack_libs=$LAPACK_LIBS # lapack library, similar to above
fft_libs=$FFT_LIBS # FFT libraries - may depend upon DFLAGS
mpi_libs=$MPI_LIBS # MPI libraries - shouldn't be needed
mass_libs=$MASS_LIBS # MASS libraries (IBM only)
libdirs=$LIBDIRS # Where to look for libraries (e.g. /my/blas/lib)
scalapack_libs=$SCALAPACK_LIBS # scalapack libs
scalapack_dir=$SCALAPACK_LIB # Where to look for scalapack libs
blacs_dir=$BLACS_LIB # Where to look for libblacs.a
ar=$AR # ar (shouldn't be needed)
arflags=$ARFLAGS # Flags for ar (as above)
extlib_flags=$EXTLIB_FLAGS # Flags for internal copies of lapack and blas
# configure for current directory by default
if test "$topdir" = "" ; then topdir="`pwd`" ; fi
# check system type (no cross-compilation for now)
ac_aux_dir=
for ac_dir in "$srcdir" "$srcdir/.." "$srcdir/../.."; do
if test -f "$ac_dir/install-sh"; then
ac_aux_dir=$ac_dir
ac_install_sh="$ac_aux_dir/install-sh -c"
break
elif test -f "$ac_dir/install.sh"; then
ac_aux_dir=$ac_dir
ac_install_sh="$ac_aux_dir/install.sh -c"
break
elif test -f "$ac_dir/shtool"; then
ac_aux_dir=$ac_dir
ac_install_sh="$ac_aux_dir/shtool install -c"
break
fi
done
if test -z "$ac_aux_dir"; then
as_fn_error $? "cannot find install-sh, install.sh, or shtool in \"$srcdir\" \"$srcdir/..\" \"$srcdir/../..\"" "$LINENO" 5
fi
# These three variables are undocumented and unsupported,
# and are intended to be withdrawn in a future Autoconf release.
# They can cause serious problems if a builder's source tree is in a directory
# whose full name contains unusual characters.
ac_config_guess="$SHELL $ac_aux_dir/config.guess" # Please don't use this var.
ac_config_sub="$SHELL $ac_aux_dir/config.sub" # Please don't use this var.
ac_configure="$SHELL $ac_aux_dir/configure" # Please don't use this var.
# Make sure we can run config.sub.
$SHELL "$ac_aux_dir/config.sub" sun4 >/dev/null 2>&1 ||
as_fn_error $? "cannot run $SHELL $ac_aux_dir/config.sub" "$LINENO" 5
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking build system type" >&5
$as_echo_n "checking build system type... " >&6; }
if ${ac_cv_build+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_build_alias=$build_alias
test "x$ac_build_alias" = x &&
ac_build_alias=`$SHELL "$ac_aux_dir/config.guess"`
test "x$ac_build_alias" = x &&
as_fn_error $? "cannot guess build type; you must specify one" "$LINENO" 5
ac_cv_build=`$SHELL "$ac_aux_dir/config.sub" $ac_build_alias` ||
as_fn_error $? "$SHELL $ac_aux_dir/config.sub $ac_build_alias failed" "$LINENO" 5
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_build" >&5
$as_echo "$ac_cv_build" >&6; }
case $ac_cv_build in
*-*-*) ;;
*) as_fn_error $? "invalid value of canonical build" "$LINENO" 5;;
esac
build=$ac_cv_build
ac_save_IFS=$IFS; IFS='-'
set x $ac_cv_build
shift
build_cpu=$1
build_vendor=$2
shift; shift
# Remember, the first character of IFS is used to create $*,
# except with old shells:
build_os=$*
IFS=$ac_save_IFS
case $build_os in *\ *) build_os=`echo "$build_os" | sed 's/ /-/g'`;; esac
# many HPC systems are configured so that running parallel programs
# interactively is disabled: on those systems, AC_PROG_FC / _F77 / _CC
# would fail because they can't run the compiled executables.
# to work around that, let's pretend we are cross-compiling even if we aren't
# !!! this relies on undocumented Autoconf behavior !!!
# This is used to distinguish between true and fake cross compilation
# (only on NEC SX8 actually)
if test "$host" != "" ; then ranlib=echo; fi
cross_compiling=yes
if test "$host" = "" ; then host=$build; fi
# identify host architecture
if test "$arch" = ""
then
case $host in
ia64-*-linux-gnu ) arch=ia64 ;;
x86_64-*-linux-gnu ) arch=x86_64 ;;
arm-*linux* ) arch=arm ;;
*-pc-linux-gnu ) arch=ia32 ;;
*-ibm-aix* ) arch=aix ;;
sparc-sun-* ) arch=sparc ;;
i386-pc-solaris* ) arch=solaris;;
i*86-apple-darwin* ) arch=mac686 ;;
*-pc-cygwin ) arch=cygwin ;;
sx*-nec* ) arch=necsx ;;
powerpc64-*-linux-gnu ) arch=ppc64 ;;
*-*-mingw32 ) arch=mingw32;;
*-*-mingw64 ) arch=mingw64;;
* ) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: Unrecognized build architecture" >&5
$as_echo "$as_me: WARNING: Unrecognized build architecture" >&2;}
;;
esac
# workaround for Cray-XT machines
test -d /proc/cray_xt && arch=crayxt
# workaround for IBM BG machines
test -d /bgsys && arch=ppc64-bg
test -f /bgsys/drivers/ppcfloor/bin/runjob && arch=ppc64-bgq
fi
echo detected architecture... $arch
# candidate archiver and archiver flags
try_ar="ar"
try_arflags="ruv"
try_iflags="-I../include"
# candidate fortran compilers good for all cases
try_mpif90="mpif90"
try_f90="gfortran g95 f90"
# add all needed -D options to try_dflags
try_dflags=""
# candidate compilers and flags based on architecture
case $arch in
ia32 | ia64 | x86_64 )
try_f90="ifort pgf90 pathf95 sunf95 openf95 $try_f90"
;;
arm )
try_f90="$try_f90"
;;
solaris )
try_f90="sunf95 $try_f90"
;;
aix )
try_mpif90="mpxlf90_r mpxlf90"
try_f90="xlf90_r xlf90 $try_f90"
try_arflags="-X64 ruv"
try_dflags="-D__AIX -D__XLF"
;;
crayxt* )
try_f90="ftn"
try_mpif90="ftn"
;;
mac686 | cygwin )
try_f90="ifort $try_f90"
;;
mingw* )
ld="$F90"
# this is set for C/C++, but we need it for Fortran, too.
try_dflags="-D_WIN32"
;;
necsx )
sxopt=`echo $host|awk '{print substr($1,1,3)}'`
echo $sxopt $host
try_mpif90="sxmpif90"
try_f90="sxf90"
try_ar="sxar"
try_arflags="rv"
try_dflags='-D__SX6 '
use_fft_asl=0
use_fft_mathkeisan=1
use_fft_para=0
# default for Nec: no parallel unless explicitly required
if test "$set_use_parallel" -ne 1 ; then use_parallel=0 ; fi
if test "$use_parallel" -eq 1 ; then use_fft_para=1 ; fi
try_dflags_fft_asl='-DASL'
try_dflags_fft_mathkeisan=' '
try_dflags_fft_para='-D__USE_3D_FFT'
;;
ppc64 )
try_mpif90="mpxlf90_r mpf90_r mpif90"
try_f90="xlf90_r $try_f90"
try_dflags="-D__XLF"
try_arflags="ruv"
;;
# PowerPC MareNostrum
ppc64-mn )
try_f90="xlf90_r"
try_dflags="-D__XLF"
try_arflags="ruv"
;;
# IBM BlueGene
ppc64-bg | ppc64-bgq )
if test "$use_openmp" -eq 0 ; then
try_mpif90="mpixlf90"
try_f90="bgxlf90"
else
try_mpif90="mpixlf90_r"
# Executable paths are usually consistent across several
# IBM BG/P BG/Q machine deployed
ld="/bgsys/drivers/ppcfloor/comm/xl.ndebug/bin/mpixlf90_r"
try_f90="bgxlf90_r"
fi
try_arflags="ruv"
try_dflags="-D__XLF"
;;
* )
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $arch : unsupported architecture?" >&5
$as_echo "$as_me: WARNING: $arch : unsupported architecture?" >&2;}
;;
esac
if test "$enable_environment" -eq 1 ;
then
try_dflags="$try_dflags -D__ENVIRONMENT"
fi
# check serial Fortran 90 compiler. This must be done before performing
# the check for the parallel compiler (section below) because option
# --disable-parallel will do very strange things otherwise. The reason
# seems to be that autoconf does not repeat all tests for the second
# occurrence of AC_PROG_FC. So the first occurrence is the one that
# must always be performed, the second is optional. PG & CC sep.2006
# use F90 if set
if test "$f90" = "" ; then f90="$try_f90" ; fi
ac_ext=${ac_fc_srcext-f}
ac_compile='$FC -c $FCFLAGS $ac_fcflags_srcext conftest.$ac_ext >&5'
ac_link='$FC -o conftest$ac_exeext $FCFLAGS $LDFLAGS $ac_fcflags_srcext conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_fc_compiler_gnu
if test -n "$ac_tool_prefix"; then
for ac_prog in $f90
do
# Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_FC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$FC"; then
ac_cv_prog_FC="$FC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_FC="$ac_tool_prefix$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
FC=$ac_cv_prog_FC
if test -n "$FC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $FC" >&5
$as_echo "$FC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$FC" && break
done
fi
if test -z "$FC"; then
ac_ct_FC=$FC
for ac_prog in $f90
do
# Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_ac_ct_FC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$ac_ct_FC"; then
ac_cv_prog_ac_ct_FC="$ac_ct_FC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_ac_ct_FC="$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
ac_ct_FC=$ac_cv_prog_ac_ct_FC
if test -n "$ac_ct_FC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_FC" >&5
$as_echo "$ac_ct_FC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$ac_ct_FC" && break
done
if test "x$ac_ct_FC" = x; then
FC=""
else
case $cross_compiling:$ac_tool_warned in
yes:)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5
$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;}
ac_tool_warned=yes ;;
esac
FC=$ac_ct_FC
fi
fi
# Provide some information about the compiler.
$as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran compiler version" >&5
set X $ac_compile
ac_compiler=$2
for ac_option in --version -v -V -qversion; do
{ { ac_try="$ac_compiler $ac_option >&5"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compiler $ac_option >&5") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
sed '10a\
... rest of stderr output deleted ...
10q' conftest.err >conftest.er1
cat conftest.er1 >&5
fi
rm -f conftest.er1 conftest.err
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }
done
rm -f a.out
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
ac_clean_files_save=$ac_clean_files
ac_clean_files="$ac_clean_files a.out a.out.dSYM a.exe b.out"
# Try to create an executable without -o first, disregard a.out.
# It will help us diagnose broken compilers, and finding out an intuition
# of exeext.
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the Fortran compiler works" >&5
$as_echo_n "checking whether the Fortran compiler works... " >&6; }
ac_link_default=`$as_echo "$ac_link" | sed 's/ -o *conftest[^ ]*//'`
# The possible output files:
ac_files="a.out conftest.exe conftest a.exe a_out.exe b.out conftest.*"
ac_rmfiles=
for ac_file in $ac_files
do
case $ac_file in
*.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM | *.o | *.obj ) ;;
* ) ac_rmfiles="$ac_rmfiles $ac_file";;
esac
done
rm -f $ac_rmfiles
if { { ac_try="$ac_link_default"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_link_default") 2>&5
ac_status=$?
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }; then :
# Autoconf-2.13 could set the ac_cv_exeext variable to `no'.
# So ignore a value of `no', otherwise this would lead to `EXEEXT = no'
# in a Makefile. We should not override ac_cv_exeext if it was cached,
# so that the user can short-circuit this test for compilers unknown to
# Autoconf.
for ac_file in $ac_files ''
do
test -f "$ac_file" || continue
case $ac_file in
*.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM | *.o | *.obj )
;;
[ab].out )
# We found the default executable, but exeext='' is most
# certainly right.
break;;
*.* )
if test "${ac_cv_exeext+set}" = set && test "$ac_cv_exeext" != no;
then :; else
ac_cv_exeext=`expr "$ac_file" : '[^.]*\(\..*\)'`
fi
# We set ac_cv_exeext here because the later test for it is not
# safe: cross compilers may not add the suffix if given an `-o'
# argument, so we may need to know it at that point already.
# Even if this section looks crufty: it has the advantage of
# actually working.
break;;
* )
break;;
esac
done
test "$ac_cv_exeext" = no && ac_cv_exeext=
else
ac_file=''
fi
if test -z "$ac_file"; then :
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
$as_echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error 77 "Fortran compiler cannot create executables
See \`config.log' for more details" "$LINENO" 5; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran compiler default output file name" >&5
$as_echo_n "checking for Fortran compiler default output file name... " >&6; }
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_file" >&5
$as_echo "$ac_file" >&6; }
ac_exeext=$ac_cv_exeext
rm -f -r a.out a.out.dSYM a.exe conftest$ac_cv_exeext b.out
ac_clean_files=$ac_clean_files_save
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for suffix of executables" >&5
$as_echo_n "checking for suffix of executables... " >&6; }
if { { ac_try="$ac_link"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_link") 2>&5
ac_status=$?
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }; then :
# If both `conftest.exe' and `conftest' are `present' (well, observable)
# catch `conftest.exe'. For instance with Cygwin, `ls conftest' will
# work properly (i.e., refer to `conftest.exe'), while it won't with
# `rm'.
for ac_file in conftest.exe conftest conftest.*; do
test -f "$ac_file" || continue
case $ac_file in
*.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM | *.o | *.obj ) ;;
*.* ) ac_cv_exeext=`expr "$ac_file" : '[^.]*\(\..*\)'`
break;;
* ) break;;
esac
done
else
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "cannot compute suffix of executables: cannot compile and link
See \`config.log' for more details" "$LINENO" 5; }
fi
rm -f conftest conftest$ac_cv_exeext
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_exeext" >&5
$as_echo "$ac_cv_exeext" >&6; }
rm -f conftest.$ac_ext
EXEEXT=$ac_cv_exeext
ac_exeext=$EXEEXT
cat > conftest.$ac_ext <<_ACEOF
program main
open(unit=9,file='conftest.out')
close(unit=9)
end
_ACEOF
ac_clean_files="$ac_clean_files conftest.out"
# Check that the compiler produces executables we can run. If not, either
# the compiler is broken, or we cross compile.
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are cross compiling" >&5
$as_echo_n "checking whether we are cross compiling... " >&6; }
if test "$cross_compiling" != yes; then
{ { ac_try="$ac_link"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_link") 2>&5
ac_status=$?
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }
if { ac_try='./conftest$ac_cv_exeext'
{ { case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_try") 2>&5
ac_status=$?
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }; }; then
cross_compiling=no
else
if test "$cross_compiling" = maybe; then
cross_compiling=yes
else
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "cannot run Fortran compiled programs.
If you meant to cross compile, use \`--host'.
See \`config.log' for more details" "$LINENO" 5; }
fi
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $cross_compiling" >&5
$as_echo "$cross_compiling" >&6; }
rm -f conftest.$ac_ext conftest$ac_cv_exeext conftest.out
ac_clean_files=$ac_clean_files_save
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for suffix of object files" >&5
$as_echo_n "checking for suffix of object files... " >&6; }
if ${ac_cv_objext+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
rm -f conftest.o conftest.obj
if { { ac_try="$ac_compile"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compile") 2>&5
ac_status=$?
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }; then :
for ac_file in conftest.o conftest.obj conftest.*; do
test -f "$ac_file" || continue;
case $ac_file in
*.$ac_ext | *.xcoff | *.tds | *.d | *.pdb | *.xSYM | *.bb | *.bbg | *.map | *.inf | *.dSYM ) ;;
*) ac_cv_objext=`expr "$ac_file" : '.*\.\(.*\)'`
break;;
esac
done
else
$as_echo "$as_me: failed program was:" >&5
sed 's/^/| /' conftest.$ac_ext >&5
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "cannot compute suffix of object files: cannot compile
See \`config.log' for more details" "$LINENO" 5; }
fi
rm -f conftest.$ac_cv_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_objext" >&5
$as_echo "$ac_cv_objext" >&6; }
OBJEXT=$ac_cv_objext
ac_objext=$OBJEXT
# If we don't use `.F' as extension, the preprocessor is not run on the
# input file. (Note that this only needs to work for GNU compilers.)
ac_save_ext=$ac_ext
ac_ext=F
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are using the GNU Fortran compiler" >&5
$as_echo_n "checking whether we are using the GNU Fortran compiler... " >&6; }
if ${ac_cv_fc_compiler_gnu+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
program main
#ifndef __GNUC__
choke me
#endif
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_compiler_gnu=yes
else
ac_compiler_gnu=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_fc_compiler_gnu=$ac_compiler_gnu
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_fc_compiler_gnu" >&5
$as_echo "$ac_cv_fc_compiler_gnu" >&6; }
ac_ext=$ac_save_ext
ac_test_FCFLAGS=${FCFLAGS+set}
ac_save_FCFLAGS=$FCFLAGS
FCFLAGS=
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $FC accepts -g" >&5
$as_echo_n "checking whether $FC accepts -g... " >&6; }
if ${ac_cv_prog_fc_g+:} false; then :
$as_echo_n "(cached) " >&6
else
FCFLAGS=-g
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_cv_prog_fc_g=yes
else
ac_cv_prog_fc_g=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_fc_g" >&5
$as_echo "$ac_cv_prog_fc_g" >&6; }
if test "$ac_test_FCFLAGS" = set; then
FCFLAGS=$ac_save_FCFLAGS
elif test $ac_cv_prog_fc_g = yes; then
if test "x$ac_cv_fc_compiler_gnu" = xyes; then
FCFLAGS="-g -O2"
else
FCFLAGS="-g"
fi
else
if test "x$ac_cv_fc_compiler_gnu" = xyes; then
FCFLAGS="-O2"
else
FCFLAGS=
fi
fi
if test $ac_compiler_gnu = yes; then
GFC=yes
else
GFC=
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
f90=$FC
ac_ext=${ac_fc_srcext-f}
ac_compile='$FC -c $FCFLAGS $ac_fcflags_srcext conftest.$ac_ext >&5'
ac_link='$FC -o conftest$ac_exeext $FCFLAGS $LDFLAGS $ac_fcflags_srcext conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_fc_compiler_gnu
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran flag to compile .f90 files" >&5
$as_echo_n "checking for Fortran flag to compile .f90 files... " >&6; }
if ${ac_cv_fc_srcext_f90+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_ext=f90
ac_fcflags_srcext_save=$ac_fcflags_srcext
ac_fcflags_srcext=
ac_cv_fc_srcext_f90=unknown
case $ac_ext in #(
[fF]77) ac_try=f77;; #(
*) ac_try=f95;;
esac
for ac_flag in none -qsuffix=f=f90 -Tf "-x $ac_try"; do
test "x$ac_flag" != xnone && ac_fcflags_srcext="$ac_flag"
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_cv_fc_srcext_f90=$ac_flag; break
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
done
rm -f conftest.$ac_objext conftest.f90
ac_fcflags_srcext=$ac_fcflags_srcext_save
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_fc_srcext_f90" >&5
$as_echo "$ac_cv_fc_srcext_f90" >&6; }
if test "x$ac_cv_fc_srcext_f90" = xunknown; then
as_fn_error $? "Fortran could not compile .f90 files" "$LINENO" 5
else
ac_fc_srcext=f90
if test "x$ac_cv_fc_srcext_f90" = xnone; then
ac_fcflags_srcext=""
FCFLAGS_f90=""
else
ac_fcflags_srcext=$ac_cv_fc_srcext_f90
FCFLAGS_f90=$ac_cv_fc_srcext_f90
fi
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
# check parallel Fortran 90 compiler
if test "$use_parallel" -eq 0 ;
then
mpif90=$f90
else
# clear cached values (not sure when and why this is needed)
unset FC ac_cv_prog_ac_ct_FC ac_cv_fc_compiler_gnu ac_cv_prog_fc_g
if test "$mpif90" = "" ; then
mpif90="$try_mpif90 $f90"
ac_ext=${ac_fc_srcext-f}
ac_compile='$FC -c $FCFLAGS $ac_fcflags_srcext conftest.$ac_ext >&5'
ac_link='$FC -o conftest$ac_exeext $FCFLAGS $LDFLAGS $ac_fcflags_srcext conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_fc_compiler_gnu
if test -n "$ac_tool_prefix"; then
for ac_prog in $mpif90
do
# Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_FC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$FC"; then
ac_cv_prog_FC="$FC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_FC="$ac_tool_prefix$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
FC=$ac_cv_prog_FC
if test -n "$FC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $FC" >&5
$as_echo "$FC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$FC" && break
done
fi
if test -z "$FC"; then
ac_ct_FC=$FC
for ac_prog in $mpif90
do
# Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_ac_ct_FC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$ac_ct_FC"; then
ac_cv_prog_ac_ct_FC="$ac_ct_FC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_ac_ct_FC="$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
ac_ct_FC=$ac_cv_prog_ac_ct_FC
if test -n "$ac_ct_FC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_FC" >&5
$as_echo "$ac_ct_FC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$ac_ct_FC" && break
done
if test "x$ac_ct_FC" = x; then
FC=""
else
case $cross_compiling:$ac_tool_warned in
yes:)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5
$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;}
ac_tool_warned=yes ;;
esac
FC=$ac_ct_FC
fi
fi
# Provide some information about the compiler.
$as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran compiler version" >&5
set X $ac_compile
ac_compiler=$2
for ac_option in --version -v -V -qversion; do
{ { ac_try="$ac_compiler $ac_option >&5"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compiler $ac_option >&5") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
sed '10a\
... rest of stderr output deleted ...
10q' conftest.err >conftest.er1
cat conftest.er1 >&5
fi
rm -f conftest.er1 conftest.err
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }
done
rm -f a.out
# If we don't use `.F' as extension, the preprocessor is not run on the
# input file. (Note that this only needs to work for GNU compilers.)
ac_save_ext=$ac_ext
ac_ext=F
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are using the GNU Fortran compiler" >&5
$as_echo_n "checking whether we are using the GNU Fortran compiler... " >&6; }
if ${ac_cv_fc_compiler_gnu+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
program main
#ifndef __GNUC__
choke me
#endif
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_compiler_gnu=yes
else
ac_compiler_gnu=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_fc_compiler_gnu=$ac_compiler_gnu
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_fc_compiler_gnu" >&5
$as_echo "$ac_cv_fc_compiler_gnu" >&6; }
ac_ext=$ac_save_ext
ac_test_FCFLAGS=${FCFLAGS+set}
ac_save_FCFLAGS=$FCFLAGS
FCFLAGS=
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $FC accepts -g" >&5
$as_echo_n "checking whether $FC accepts -g... " >&6; }
if ${ac_cv_prog_fc_g+:} false; then :
$as_echo_n "(cached) " >&6
else
FCFLAGS=-g
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_cv_prog_fc_g=yes
else
ac_cv_prog_fc_g=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_fc_g" >&5
$as_echo "$ac_cv_prog_fc_g" >&6; }
if test "$ac_test_FCFLAGS" = set; then
FCFLAGS=$ac_save_FCFLAGS
elif test $ac_cv_prog_fc_g = yes; then
if test "x$ac_cv_fc_compiler_gnu" = xyes; then
FCFLAGS="-g -O2"
else
FCFLAGS="-g"
fi
else
if test "x$ac_cv_fc_compiler_gnu" = xyes; then
FCFLAGS="-O2"
else
FCFLAGS=
fi
fi
if test $ac_compiler_gnu = yes; then
GFC=yes
else
GFC=
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
else
ac_ext=${ac_fc_srcext-f}
ac_compile='$FC -c $FCFLAGS $ac_fcflags_srcext conftest.$ac_ext >&5'
ac_link='$FC -o conftest$ac_exeext $FCFLAGS $LDFLAGS $ac_fcflags_srcext conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_fc_compiler_gnu
if test -n "$ac_tool_prefix"; then
for ac_prog in $mpif90
do
# Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_FC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$FC"; then
ac_cv_prog_FC="$FC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_FC="$ac_tool_prefix$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
FC=$ac_cv_prog_FC
if test -n "$FC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $FC" >&5
$as_echo "$FC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$FC" && break
done
fi
if test -z "$FC"; then
ac_ct_FC=$FC
for ac_prog in $mpif90
do
# Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_ac_ct_FC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$ac_ct_FC"; then
ac_cv_prog_ac_ct_FC="$ac_ct_FC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_ac_ct_FC="$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
ac_ct_FC=$ac_cv_prog_ac_ct_FC
if test -n "$ac_ct_FC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_FC" >&5
$as_echo "$ac_ct_FC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$ac_ct_FC" && break
done
if test "x$ac_ct_FC" = x; then
FC=""
else
case $cross_compiling:$ac_tool_warned in
yes:)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5
$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;}
ac_tool_warned=yes ;;
esac
FC=$ac_ct_FC
fi
fi
# Provide some information about the compiler.
$as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran compiler version" >&5
set X $ac_compile
ac_compiler=$2
for ac_option in --version -v -V -qversion; do
{ { ac_try="$ac_compiler $ac_option >&5"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compiler $ac_option >&5") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
sed '10a\
... rest of stderr output deleted ...
10q' conftest.err >conftest.er1
cat conftest.er1 >&5
fi
rm -f conftest.er1 conftest.err
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }
done
rm -f a.out
# If we don't use `.F' as extension, the preprocessor is not run on the
# input file. (Note that this only needs to work for GNU compilers.)
ac_save_ext=$ac_ext
ac_ext=F
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are using the GNU Fortran compiler" >&5
$as_echo_n "checking whether we are using the GNU Fortran compiler... " >&6; }
if ${ac_cv_fc_compiler_gnu+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
program main
#ifndef __GNUC__
choke me
#endif
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_compiler_gnu=yes
else
ac_compiler_gnu=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_fc_compiler_gnu=$ac_compiler_gnu
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_fc_compiler_gnu" >&5
$as_echo "$ac_cv_fc_compiler_gnu" >&6; }
ac_ext=$ac_save_ext
ac_test_FCFLAGS=${FCFLAGS+set}
ac_save_FCFLAGS=$FCFLAGS
FCFLAGS=
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $FC accepts -g" >&5
$as_echo_n "checking whether $FC accepts -g... " >&6; }
if ${ac_cv_prog_fc_g+:} false; then :
$as_echo_n "(cached) " >&6
else
FCFLAGS=-g
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
if ac_fn_fc_try_compile "$LINENO"; then :
ac_cv_prog_fc_g=yes
else
ac_cv_prog_fc_g=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_fc_g" >&5
$as_echo "$ac_cv_prog_fc_g" >&6; }
if test "$ac_test_FCFLAGS" = set; then
FCFLAGS=$ac_save_FCFLAGS
elif test $ac_cv_prog_fc_g = yes; then
if test "x$ac_cv_fc_compiler_gnu" = xyes; then
FCFLAGS="-g -O2"
else
FCFLAGS="-g"
fi
else
if test "x$ac_cv_fc_compiler_gnu" = xyes; then
FCFLAGS="-O2"
else
FCFLAGS=
fi
fi
if test $ac_compiler_gnu = yes; then
GFC=yes
else
GFC=
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
# this avoids that an empty MPIF90 field is produced if the corresponding
# environment variable MPIF90 does not contain an acceptable compiler
if test "$FC" = "" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: MPIF90 not found: using MPIF90 anyway" >&5
$as_echo "$as_me: WARNING: MPIF90 not found: using MPIF90 anyway" >&2;}
FC=$MPIF90
fi
fi
mpif90=$FC
fi
# check which compiler does mpif90 wrap
case "$arch" in
ia32 | ia64 | x86_64 | mac686 )
echo $ECHO_N "checking version of $mpif90... $ECHO_C"
ifort_version=`$mpif90 -V 2>&1 | grep "Intel(R)"`
sunf95_version=`$mpif90 -V 2>&1 | grep "Sun Fortran"`
openf95_version=`$mpif90 -V 2>&1 | grep "^Open64"`
pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"`
g95_version=`$mpif90 -v 2>&1 | grep "g95"`
eko_version=`$mpif90 -v 2>&1 | grep "EKOPath"` # obsolescent
pathf95_version=`$mpif90 -v 2>&1 | grep "PathScale(TM)"`
gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"`
#
if test "$ifort_version" != ""
then
version=`$mpif90 -V 2>&1 | grep Version |
sed 's/.*Version//' | awk '{print $1}'`
ifort_version=`echo $version | sed 's/\..*//'`
echo "${ECHO_T}ifort $version"
f90_in_mpif90="ifort"
if test "$ifort_version" -gt 8; then
# flags for MKL - ifort 9 and later
MKL_LIBS=""
if test "$ifort_version" -gt 9; then
MKL_FLAGS="-static-intel"
else
MKL_FLAGS="-i-static"
fi
else
# flags for MKL - ifort 8 and earlier, obsolescent
MKL_LIBS="-lguide -lpthread"
MKL_FLAGS=""
fi
elif test "$sunf95_version" != ""
then
version=`echo $sunf95_version | awk '{print $5}'`
echo "${ECHO_T}sunf95 $version"
f90_in_mpif90="sunf95"
elif test "$openf95_version" != ""
then
version=`echo $openf95_version | awk '{print $5}'`
echo "${ECHO_T}openf95 $version"
f90_in_mpif90="openf95"
elif test "$pgf_version" != ""
then
version=`echo $pgf_version | awk '{print $2}'`
echo "${ECHO_T}pgf90 $version"
f90_in_mpif90="pgf90"
elif test "$eko_version" != ""
then
# obsolescent
version=`echo $eko_version | awk '{print $6}'`
echo "${ECHO_T}pathf95 $version"
f90_in_mpif90="pathf95"
elif test "$g95_version" != ""
then
version=`echo $g95_version | awk '{print $3}'`
echo "${ECHO_T}g95 $version"
f90_in_mpif90="g95"
elif test "$pathf95_version" != ""
then
version=`echo $pathf95_version | awk '{print $5}'`
echo "${ECHO_T}pathf95 $version"
f90_in_mpif90="pathf95"
elif test "$gfortran_version" != ""
then
version=`echo $gfortran_version | awk '{print $3}'`
echo "${ECHO_T}gfortran $version"
f90_in_mpif90="gfortran"
else
echo "${ECHO_T}unknown, assuming gfortran"
f90_in_mpif90="gfortran"
fi
# check if serial and parallel compiler are the same
if test "$f90" != "$f90_in_mpif90"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: parallel compiler $mpif90 uses $f90_in_mpif90, but serial compiler $f90 was detected" >&5
$as_echo "$as_me: WARNING: parallel compiler $mpif90 uses $f90_in_mpif90, but serial compiler $f90 was detected" >&2;}
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: assuming F90=$f90_in_mpif90, discarding $f90" >&5
$as_echo "$as_me: WARNING: assuming F90=$f90_in_mpif90, discarding $f90" >&2;}
fi
f90=$f90_in_mpif90
;;
esac
echo setting F90... $f90
echo setting MPIF90... $mpif90
case "$f90" in
f90 | fc | ftn )
echo $ECHO_N "checking version wrapped by $f90 command... $ECHO_C"
if $f90 -V 2>&1 | grep -q "Intel(R)" ; then
f90_version=ifort
elif $f90 -V 2>&1 | grep -q "Sun Fortran" ; then
f90_version=sunf95
elif $f90 -V 2>&1 | grep -q "^Open64" ; then
f90_version=openf95
elif $f90 -V 2>&1 | grep -q "^pgf" ; then
f90_version=pgf
elif $f90 -v 2>&1 | grep -q "EKOPath" ; then # obsolescent
f90_version=pathf95
elif $f90 -v 2>&1 | grep -q "g95" ; then
f90_version=g95
elif $f90 -version 2>&1 | grep -q "PathScale(TM)" ; then
f90_version=pathf95
elif $f90 -v 2>&1 | grep -q "gcc version" ; then
f90_version=gfortran
elif $f90 -V 2>&1 | grep -q "Cray Fortran" ; then
f90_version=crayftn
else
echo $ECHO_N "unknown, leaving as... $ECHO_C"
f90_version=$f90
fi
echo $f90_version
;;
* )
f90_version=$f90
;;
esac
# candidate C and f77 compilers good for all cases
try_cc="cc gcc"
try_f77="$f90"
case "$arch:$f90_version" in
*:ifort* )
try_cc="icc ecc $try_cc"
;;
*:pgf90 )
try_cc="pgcc $try_cc"
try_f77="pgf77 $f90"
;;
*:pathf95 )
try_cc="pathcc $try_cc"
;;
*:sunf95 )
try_cc="suncc $try_cc"
;;
*:openf95 )
try_cc="opencc $try_cc"
;;
aix:*xlf*_r )
try_cc="xlc_r $try_cc"
try_f77="xlf_r $f90"
;;
aix:*xlf* )
try_cc="xlc $try_cc"
try_f77="xlf $f90"
;;
sparc:* | solaris:sunf95 )
try_f77="f77 $f90"
;;
cray*:* )
try_cc="cc"
;;
necsx:* )
try_cc="sxcc"
;;
ppc64-bg*:*xlf90_r )
try_cc="bgxlc_r"
try_f77="bgxlf_r"
;;
ppc64-bg*:*xlf90 )
try_cc="bgxlc"
try_f77="bgxlf"
;;
ppc64:*xlf* | ppc64-mn:*xlf* )
try_cc="xlc_r $try_cc"
try_f77="xlf_r $f90"
;;
esac
# check serial C compiler
if test "$env_cc" = "" ; then cc="$try_cc" ; else cc="$env_cc"; fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
if test -n "$ac_tool_prefix"; then
for ac_prog in $cc
do
# Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_CC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$CC"; then
ac_cv_prog_CC="$CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_CC="$ac_tool_prefix$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
CC=$ac_cv_prog_CC
if test -n "$CC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $CC" >&5
$as_echo "$CC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$CC" && break
done
fi
if test -z "$CC"; then
ac_ct_CC=$CC
for ac_prog in $cc
do
# Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_ac_ct_CC+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$ac_ct_CC"; then
ac_cv_prog_ac_ct_CC="$ac_ct_CC" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_ac_ct_CC="$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
ac_ct_CC=$ac_cv_prog_ac_ct_CC
if test -n "$ac_ct_CC"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_CC" >&5
$as_echo "$ac_ct_CC" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$ac_ct_CC" && break
done
if test "x$ac_ct_CC" = x; then
CC=""
else
case $cross_compiling:$ac_tool_warned in
yes:)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5
$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;}
ac_tool_warned=yes ;;
esac
CC=$ac_ct_CC
fi
fi
test -z "$CC" && { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "no acceptable C compiler found in \$PATH
See \`config.log' for more details" "$LINENO" 5; }
# Provide some information about the compiler.
$as_echo "$as_me:${as_lineno-$LINENO}: checking for C compiler version" >&5
set X $ac_compile
ac_compiler=$2
for ac_option in --version -v -V -qversion; do
{ { ac_try="$ac_compiler $ac_option >&5"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compiler $ac_option >&5") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
sed '10a\
... rest of stderr output deleted ...
10q' conftest.err >conftest.er1
cat conftest.er1 >&5
fi
rm -f conftest.er1 conftest.err
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }
done
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are using the GNU C compiler" >&5
$as_echo_n "checking whether we are using the GNU C compiler... " >&6; }
if ${ac_cv_c_compiler_gnu+:} false; then :
$as_echo_n "(cached) " >&6
else
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
int
main ()
{
#ifndef __GNUC__
choke me
#endif
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
ac_compiler_gnu=yes
else
ac_compiler_gnu=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_c_compiler_gnu=$ac_compiler_gnu
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_c_compiler_gnu" >&5
$as_echo "$ac_cv_c_compiler_gnu" >&6; }
if test $ac_compiler_gnu = yes; then
GCC=yes
else
GCC=
fi
ac_test_CFLAGS=${CFLAGS+set}
ac_save_CFLAGS=$CFLAGS
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CC accepts -g" >&5
$as_echo_n "checking whether $CC accepts -g... " >&6; }
if ${ac_cv_prog_cc_g+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_save_c_werror_flag=$ac_c_werror_flag
ac_c_werror_flag=yes
ac_cv_prog_cc_g=no
CFLAGS="-g"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
int
main ()
{
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
ac_cv_prog_cc_g=yes
else
CFLAGS=""
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
int
main ()
{
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
else
ac_c_werror_flag=$ac_save_c_werror_flag
CFLAGS="-g"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
int
main ()
{
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
ac_cv_prog_cc_g=yes
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
ac_c_werror_flag=$ac_save_c_werror_flag
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_cc_g" >&5
$as_echo "$ac_cv_prog_cc_g" >&6; }
if test "$ac_test_CFLAGS" = set; then
CFLAGS=$ac_save_CFLAGS
elif test $ac_cv_prog_cc_g = yes; then
if test "$GCC" = yes; then
CFLAGS="-g -O2"
else
CFLAGS="-g"
fi
else
if test "$GCC" = yes; then
CFLAGS="-O2"
else
CFLAGS=
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $CC option to accept ISO C89" >&5
$as_echo_n "checking for $CC option to accept ISO C89... " >&6; }
if ${ac_cv_prog_cc_c89+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_cv_prog_cc_c89=no
ac_save_CC=$CC
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
#include
struct stat;
/* Most of the following tests are stolen from RCS 5.7's src/conf.sh. */
struct buf { int x; };
FILE * (*rcsopen) (struct buf *, struct stat *, int);
static char *e (p, i)
char **p;
int i;
{
return p[i];
}
static char *f (char * (*g) (char **, int), char **p, ...)
{
char *s;
va_list v;
va_start (v,p);
s = g (p, va_arg (v,int));
va_end (v);
return s;
}
/* OSF 4.0 Compaq cc is some sort of almost-ANSI by default. It has
function prototypes and stuff, but not '\xHH' hex character constants.
These don't provoke an error unfortunately, instead are silently treated
as 'x'. The following induces an error, until -std is added to get
proper ANSI mode. Curiously '\x00'!='x' always comes out true, for an
array size at least. It's necessary to write '\x00'==0 to get something
that's true only with -std. */
int osf4_cc_array ['\x00' == 0 ? 1 : -1];
/* IBM C 6 for AIX is almost-ANSI by default, but it replaces macro parameters
inside strings and character constants. */
#define FOO(x) 'x'
int xlc6_cc_array[FOO(a) == 'x' ? 1 : -1];
int test (int i, double x);
struct s1 {int (*f) (int a);};
struct s2 {int (*f) (double a);};
int pairnames (int, char **, FILE *(*)(struct buf *, struct stat *, int), int, int);
int argc;
char **argv;
int
main ()
{
return f (e, argv, 0) != argv[0] || f (e, argv, 1) != argv[1];
;
return 0;
}
_ACEOF
for ac_arg in '' -qlanglvl=extc89 -qlanglvl=ansi -std \
-Ae "-Aa -D_HPUX_SOURCE" "-Xc -D__EXTENSIONS__"
do
CC="$ac_save_CC $ac_arg"
if ac_fn_c_try_compile "$LINENO"; then :
ac_cv_prog_cc_c89=$ac_arg
fi
rm -f core conftest.err conftest.$ac_objext
test "x$ac_cv_prog_cc_c89" != "xno" && break
done
rm -f conftest.$ac_ext
CC=$ac_save_CC
fi
# AC_CACHE_VAL
case "x$ac_cv_prog_cc_c89" in
x)
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: none needed" >&5
$as_echo "none needed" >&6; } ;;
xno)
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: unsupported" >&5
$as_echo "unsupported" >&6; } ;;
*)
CC="$CC $ac_cv_prog_cc_c89"
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_cc_c89" >&5
$as_echo "$ac_cv_prog_cc_c89" >&6; } ;;
esac
if test "x$ac_cv_prog_cc_c89" != xno; then :
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
cc=$CC
echo setting CC... $cc
# check size of pointers to int - needed to decide the size of integer
# arrays in fortran holding C pointers for FFTW
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5
$as_echo_n "checking how to run the C preprocessor... " >&6; }
# On Suns, sometimes $CPP names a directory.
if test -n "$CPP" && test -d "$CPP"; then
CPP=
fi
if test -z "$CPP"; then
if ${ac_cv_prog_CPP+:} false; then :
$as_echo_n "(cached) " >&6
else
# Double quotes because CPP needs to be expanded
for CPP in "$CC -E" "$CC -E -traditional-cpp" "/lib/cpp"
do
ac_preproc_ok=false
for ac_c_preproc_warn_flag in '' yes
do
# Use a header file that comes with gcc, so configuring glibc
# with a fresh cross-compiler works.
# Prefer to if __STDC__ is defined, since
# exists even on freestanding compilers.
# On the NeXT, cc -E runs the code through the compiler's parser,
# not just through cpp. "Syntax error" is here to catch this case.
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#ifdef __STDC__
# include
#else
# include
#endif
Syntax error
_ACEOF
if ac_fn_c_try_cpp "$LINENO"; then :
else
# Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.i conftest.$ac_ext
# OK, works on sane cases. Now check whether nonexistent headers
# can be detected and how.
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
_ACEOF
if ac_fn_c_try_cpp "$LINENO"; then :
# Broken: success on invalid input.
continue
else
# Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.i conftest.$ac_ext
done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.i conftest.err conftest.$ac_ext
if $ac_preproc_ok; then :
break
fi
done
ac_cv_prog_CPP=$CPP
fi
CPP=$ac_cv_prog_CPP
else
ac_cv_prog_CPP=$CPP
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5
$as_echo "$CPP" >&6; }
ac_preproc_ok=false
for ac_c_preproc_warn_flag in '' yes
do
# Use a header file that comes with gcc, so configuring glibc
# with a fresh cross-compiler works.
# Prefer to if __STDC__ is defined, since
# exists even on freestanding compilers.
# On the NeXT, cc -E runs the code through the compiler's parser,
# not just through cpp. "Syntax error" is here to catch this case.
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#ifdef __STDC__
# include
#else
# include
#endif
Syntax error
_ACEOF
if ac_fn_c_try_cpp "$LINENO"; then :
else
# Broken: fails on valid input.
continue
fi
rm -f conftest.err conftest.i conftest.$ac_ext
# OK, works on sane cases. Now check whether nonexistent headers
# can be detected and how.
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
_ACEOF
if ac_fn_c_try_cpp "$LINENO"; then :
# Broken: success on invalid input.
continue
else
# Passes both tests.
ac_preproc_ok=:
break
fi
rm -f conftest.err conftest.i conftest.$ac_ext
done
# Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped.
rm -f conftest.i conftest.err conftest.$ac_ext
if $ac_preproc_ok; then :
else
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "C preprocessor \"$CPP\" fails sanity check
See \`config.log' for more details" "$LINENO" 5; }
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for grep that handles long lines and -e" >&5
$as_echo_n "checking for grep that handles long lines and -e... " >&6; }
if ${ac_cv_path_GREP+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -z "$GREP"; then
ac_path_GREP_found=false
# Loop through the user's path and test for each of PROGNAME-LIST
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_prog in grep ggrep; do
for ac_exec_ext in '' $ac_executable_extensions; do
ac_path_GREP="$as_dir/$ac_prog$ac_exec_ext"
as_fn_executable_p "$ac_path_GREP" || continue
# Check for GNU ac_path_GREP and select it if it is found.
# Check for GNU $ac_path_GREP
case `"$ac_path_GREP" --version 2>&1` in
*GNU*)
ac_cv_path_GREP="$ac_path_GREP" ac_path_GREP_found=:;;
*)
ac_count=0
$as_echo_n 0123456789 >"conftest.in"
while :
do
cat "conftest.in" "conftest.in" >"conftest.tmp"
mv "conftest.tmp" "conftest.in"
cp "conftest.in" "conftest.nl"
$as_echo 'GREP' >> "conftest.nl"
"$ac_path_GREP" -e 'GREP$' -e '-(cannot match)-' < "conftest.nl" >"conftest.out" 2>/dev/null || break
diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break
as_fn_arith $ac_count + 1 && ac_count=$as_val
if test $ac_count -gt ${ac_path_GREP_max-0}; then
# Best one so far, save it but keep looking for a better one
ac_cv_path_GREP="$ac_path_GREP"
ac_path_GREP_max=$ac_count
fi
# 10*(2^10) chars as input seems more than enough
test $ac_count -gt 10 && break
done
rm -f conftest.in conftest.tmp conftest.nl conftest.out;;
esac
$ac_path_GREP_found && break 3
done
done
done
IFS=$as_save_IFS
if test -z "$ac_cv_path_GREP"; then
as_fn_error $? "no acceptable grep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5
fi
else
ac_cv_path_GREP=$GREP
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_GREP" >&5
$as_echo "$ac_cv_path_GREP" >&6; }
GREP="$ac_cv_path_GREP"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for egrep" >&5
$as_echo_n "checking for egrep... " >&6; }
if ${ac_cv_path_EGREP+:} false; then :
$as_echo_n "(cached) " >&6
else
if echo a | $GREP -E '(a|b)' >/dev/null 2>&1
then ac_cv_path_EGREP="$GREP -E"
else
if test -z "$EGREP"; then
ac_path_EGREP_found=false
# Loop through the user's path and test for each of PROGNAME-LIST
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH$PATH_SEPARATOR/usr/xpg4/bin
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_prog in egrep; do
for ac_exec_ext in '' $ac_executable_extensions; do
ac_path_EGREP="$as_dir/$ac_prog$ac_exec_ext"
as_fn_executable_p "$ac_path_EGREP" || continue
# Check for GNU ac_path_EGREP and select it if it is found.
# Check for GNU $ac_path_EGREP
case `"$ac_path_EGREP" --version 2>&1` in
*GNU*)
ac_cv_path_EGREP="$ac_path_EGREP" ac_path_EGREP_found=:;;
*)
ac_count=0
$as_echo_n 0123456789 >"conftest.in"
while :
do
cat "conftest.in" "conftest.in" >"conftest.tmp"
mv "conftest.tmp" "conftest.in"
cp "conftest.in" "conftest.nl"
$as_echo 'EGREP' >> "conftest.nl"
"$ac_path_EGREP" 'EGREP$' < "conftest.nl" >"conftest.out" 2>/dev/null || break
diff "conftest.out" "conftest.nl" >/dev/null 2>&1 || break
as_fn_arith $ac_count + 1 && ac_count=$as_val
if test $ac_count -gt ${ac_path_EGREP_max-0}; then
# Best one so far, save it but keep looking for a better one
ac_cv_path_EGREP="$ac_path_EGREP"
ac_path_EGREP_max=$ac_count
fi
# 10*(2^10) chars as input seems more than enough
test $ac_count -gt 10 && break
done
rm -f conftest.in conftest.tmp conftest.nl conftest.out;;
esac
$ac_path_EGREP_found && break 3
done
done
done
IFS=$as_save_IFS
if test -z "$ac_cv_path_EGREP"; then
as_fn_error $? "no acceptable egrep could be found in $PATH$PATH_SEPARATOR/usr/xpg4/bin" "$LINENO" 5
fi
else
ac_cv_path_EGREP=$EGREP
fi
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_EGREP" >&5
$as_echo "$ac_cv_path_EGREP" >&6; }
EGREP="$ac_cv_path_EGREP"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5
$as_echo_n "checking for ANSI C header files... " >&6; }
if ${ac_cv_header_stdc+:} false; then :
$as_echo_n "(cached) " >&6
else
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
#include
#include
#include
int
main ()
{
;
return 0;
}
_ACEOF
if ac_fn_c_try_compile "$LINENO"; then :
ac_cv_header_stdc=yes
else
ac_cv_header_stdc=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
if test $ac_cv_header_stdc = yes; then
# SunOS 4.x string.h does not declare mem*, contrary to ANSI.
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
_ACEOF
if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
$EGREP "memchr" >/dev/null 2>&1; then :
else
ac_cv_header_stdc=no
fi
rm -f conftest*
fi
if test $ac_cv_header_stdc = yes; then
# ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI.
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
_ACEOF
if (eval "$ac_cpp conftest.$ac_ext") 2>&5 |
$EGREP "free" >/dev/null 2>&1; then :
else
ac_cv_header_stdc=no
fi
rm -f conftest*
fi
if test $ac_cv_header_stdc = yes; then
# /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi.
if test "$cross_compiling" = yes; then :
:
else
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#include
#include
#if ((' ' & 0x0FF) == 0x020)
# define ISLOWER(c) ('a' <= (c) && (c) <= 'z')
# define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c))
#else
# define ISLOWER(c) \
(('a' <= (c) && (c) <= 'i') \
|| ('j' <= (c) && (c) <= 'r') \
|| ('s' <= (c) && (c) <= 'z'))
# define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c))
#endif
#define XOR(e, f) (((e) && !(f)) || (!(e) && (f)))
int
main ()
{
int i;
for (i = 0; i < 256; i++)
if (XOR (islower (i), ISLOWER (i))
|| toupper (i) != TOUPPER (i))
return 2;
return 0;
}
_ACEOF
if ac_fn_c_try_run "$LINENO"; then :
else
ac_cv_header_stdc=no
fi
rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \
conftest.$ac_objext conftest.beam conftest.$ac_ext
fi
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_header_stdc" >&5
$as_echo "$ac_cv_header_stdc" >&6; }
if test $ac_cv_header_stdc = yes; then
$as_echo "#define STDC_HEADERS 1" >>confdefs.h
fi
# On IRIX 5.3, sys/types and inttypes.h are conflicting.
for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \
inttypes.h stdint.h unistd.h
do :
as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh`
ac_fn_c_check_header_compile "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default
"
if eval test \"x\$"$as_ac_Header"\" = x"yes"; then :
cat >>confdefs.h <<_ACEOF
#define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1
_ACEOF
fi
done
# The cast to long int works around a bug in the HP C Compiler
# version HP92453-01 B.11.11.23709.GP, which incorrectly rejects
# declarations like `int a3[[(sizeof (unsigned char)) >= 0]];'.
# This bug is HP SR number 8606223364.
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking size of int *" >&5
$as_echo_n "checking size of int *... " >&6; }
if ${ac_cv_sizeof_int_p+:} false; then :
$as_echo_n "(cached) " >&6
else
if ac_fn_c_compute_int "$LINENO" "(long int) (sizeof (int *))" "ac_cv_sizeof_int_p" "$ac_includes_default"; then :
else
if test "$ac_cv_type_int_p" = yes; then
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error 77 "cannot compute sizeof (int *)
See \`config.log' for more details" "$LINENO" 5; }
else
ac_cv_sizeof_int_p=0
fi
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_sizeof_int_p" >&5
$as_echo "$ac_cv_sizeof_int_p" >&6; }
cat >>confdefs.h <<_ACEOF
#define SIZEOF_INT_P $ac_cv_sizeof_int_p
_ACEOF
SIZEOF_INT_P=$ac_cv_sizeof_int_p
ac_config_files="$ac_config_files include/fft_defs.h:include/fft_defs.h.in"
# check if the structure mallinfo is present in malloc.h
ac_fn_c_check_header_mongrel "$LINENO" "malloc.h" "ac_cv_header_malloc_h" "$ac_includes_default"
if test "x$ac_cv_header_malloc_h" = xyes; then :
have_malloc_h=1
else
have_malloc_h=0
fi
if test "$have_malloc_h" -ne 0
then
ac_fn_c_check_member "$LINENO" "struct mallinfo" "arena" "ac_cv_member_struct_mallinfo_arena" "#include
"
if test "x$ac_cv_member_struct_mallinfo_arena" = xyes; then :
$as_echo "#define HAVE_MALLINFO 1" >>confdefs.h
fi
fi
# check serial Fortran 77 compiler (use F77 if it was set)
if test "$f77" = "" ; then f77="$try_f77" ; fi
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
if test -n "$ac_tool_prefix"; then
for ac_prog in $f77
do
# Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args.
set dummy $ac_tool_prefix$ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_F77+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$F77"; then
ac_cv_prog_F77="$F77" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_F77="$ac_tool_prefix$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
F77=$ac_cv_prog_F77
if test -n "$F77"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $F77" >&5
$as_echo "$F77" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$F77" && break
done
fi
if test -z "$F77"; then
ac_ct_F77=$F77
for ac_prog in $f77
do
# Extract the first word of "$ac_prog", so it can be a program name with args.
set dummy $ac_prog; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_ac_ct_F77+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$ac_ct_F77"; then
ac_cv_prog_ac_ct_F77="$ac_ct_F77" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_ac_ct_F77="$ac_prog"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
ac_ct_F77=$ac_cv_prog_ac_ct_F77
if test -n "$ac_ct_F77"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_F77" >&5
$as_echo "$ac_ct_F77" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
test -n "$ac_ct_F77" && break
done
if test "x$ac_ct_F77" = x; then
F77=""
else
case $cross_compiling:$ac_tool_warned in
yes:)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5
$as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;}
ac_tool_warned=yes ;;
esac
F77=$ac_ct_F77
fi
fi
# Provide some information about the compiler.
$as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran 77 compiler version" >&5
set X $ac_compile
ac_compiler=$2
for ac_option in --version -v -V -qversion; do
{ { ac_try="$ac_compiler $ac_option >&5"
case "(($ac_try" in
*\"* | *\`* | *\\*) ac_try_echo=\$ac_try;;
*) ac_try_echo=$ac_try;;
esac
eval ac_try_echo="\"\$as_me:${as_lineno-$LINENO}: $ac_try_echo\""
$as_echo "$ac_try_echo"; } >&5
(eval "$ac_compiler $ac_option >&5") 2>conftest.err
ac_status=$?
if test -s conftest.err; then
sed '10a\
... rest of stderr output deleted ...
10q' conftest.err >conftest.er1
cat conftest.er1 >&5
fi
rm -f conftest.er1 conftest.err
$as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5
test $ac_status = 0; }
done
rm -f a.out
# If we don't use `.F' as extension, the preprocessor is not run on the
# input file. (Note that this only needs to work for GNU compilers.)
ac_save_ext=$ac_ext
ac_ext=F
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether we are using the GNU Fortran 77 compiler" >&5
$as_echo_n "checking whether we are using the GNU Fortran 77 compiler... " >&6; }
if ${ac_cv_f77_compiler_gnu+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
program main
#ifndef __GNUC__
choke me
#endif
end
_ACEOF
if ac_fn_f77_try_compile "$LINENO"; then :
ac_compiler_gnu=yes
else
ac_compiler_gnu=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
ac_cv_f77_compiler_gnu=$ac_compiler_gnu
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_f77_compiler_gnu" >&5
$as_echo "$ac_cv_f77_compiler_gnu" >&6; }
ac_ext=$ac_save_ext
ac_test_FFLAGS=${FFLAGS+set}
ac_save_FFLAGS=$FFLAGS
FFLAGS=
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $F77 accepts -g" >&5
$as_echo_n "checking whether $F77 accepts -g... " >&6; }
if ${ac_cv_prog_f77_g+:} false; then :
$as_echo_n "(cached) " >&6
else
FFLAGS=-g
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
if ac_fn_f77_try_compile "$LINENO"; then :
ac_cv_prog_f77_g=yes
else
ac_cv_prog_f77_g=no
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_f77_g" >&5
$as_echo "$ac_cv_prog_f77_g" >&6; }
if test "$ac_test_FFLAGS" = set; then
FFLAGS=$ac_save_FFLAGS
elif test $ac_cv_prog_f77_g = yes; then
if test "x$ac_cv_f77_compiler_gnu" = xyes; then
FFLAGS="-g -O2"
else
FFLAGS="-g"
fi
else
if test "x$ac_cv_f77_compiler_gnu" = xyes; then
FFLAGS="-O2"
else
FFLAGS=
fi
fi
if test $ac_compiler_gnu = yes; then
G77=yes
else
G77=
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
f77=$F77
echo setting F77... $f77
# check Fortran compiler flags
# have_cpp=0: use external C preprocessing for fortran code
# have_cpp=1: use C-like preprocessing in fortran compiler
have_cpp=1
xlf_flags=0
echo using F90... $f90
case "$arch:$f90_version" in
ia32:ifort* | ia64:ifort* | x86_64:ifort* | mac686:ifort* | crayxt*:ifort* )
try_fflags="-O2 -assume byterecl -g -traceback -par-report0 -vec-report0"
if test "$use_debug" -eq 1; then
try_fflags="$try_fflags -fpe0 -CB"
fi
try_fflags_nomain="-nofor_main"
try_fflags_openmp="-openmp"
try_f90flags="\$(FFLAGS) -nomodule"
try_fflags_noopt="-O0 -assume byterecl -g -traceback"
try_ldflags=""
try_ldflags_static="-static"
try_ldflags_openmp="-openmp"
try_dflags="$try_dflags -D__INTEL"
pre_fdflags="-fpp "
;;
ia32:pgf* | ia64:pgf* | x86_64:pgf* )
try_fflags_nomain="-Mnomain"
try_fflags="-fast -r8"
try_fflags_openmp="-mp"
try_f90flags="-fast -r8 -Mcache_align"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_openmp="-mp"
try_ldflags_static="-Bstatic"
try_dflags="$try_dflags -D__PGI"
have_cpp=0
;;
ia32:path* | ia64:path* | x86_64:path* )
try_fflags="-march=auto -O2"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_static="-static"
have_cpp=0
;;
*:g95 )
if test "$use_debug" -eq 1; then
try_fflags="-O3 -g -freal=nan -finteger=12345678 -flogical=none -cpp"
else
try_fflags="-O3 -cpp"
fi
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0 -cpp"
try_ldflags=""
try_ldflags_static="-static"
;;
*:*gfortran )
if test "$use_debug" -eq 1; then
try_fflags="-O3 -g -Wall -fbounds-check -frange-check"
else
try_fflags="-O3 -g"
fi
try_fflags_openmp="-fopenmp"
try_f90flags="\$(FFLAGS) -x f95-cpp-input"
try_fflags_noopt="-O0 -g"
try_ldflags="-g -pthread"
try_ldflags_openmp="-fopenmp"
try_dflags="$try_dflags -D__GFORTRAN -D__STD_F95"
try_ldflags_static="-static"
;;
*:sunf95 )
try_fflags="-O4"
try_fflags_openmp="-openmp"
try_f90flags="\$(FFLAGS) -fpp"
try_fflags_noopt="-O0"
try_ldflags="-fast"
try_ldflags_static="-Bstatic"
imod="-M"
;;
*:openf95 )
try_fflags="-O3"
try_f90flags="\$(FFLAGS) -ftpp"
try_fflags_noopt="-O0"
try_ldflags=""
imod="-I"
;;
aix:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-q64 -qalias=noaryovrlp -g -C \
-qarch=auto -qtune=auto -qdpc -Q -qalias=nointptr"
else
try_fflags="-q64 -qalias=noaryovrlp -O3 -qstrict \
-qarch=auto -qtune=auto -qdpc -Q -qalias=nointptr"
fi
try_fflags_openmp="-qsmp=omp"
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90 -qfree=f90"
try_fflags_noopt="-q64 -O0"
try_ldflags="-q64"
try_ldflags_openmp="-qsmp=omp"
# try_ldflags_static="-bstatic"
pre_fdflags="-WF,"
xlf_flags=1
;;
solaris:sunf95 )
try_fflags="-fast -O2 -fpp"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0 "
try_ldflags=""
imod="-M"
;;
sparc:f90 )
try_fflags="-fast -O1 -nodepend -xvector=no -xchip=ultra3 \
-xarch=v8plusb -xlic_lib=sunperf"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0 -xlic_lib=sunperf"
try_ldflags=""
imod="-M"
have_cpp=0
;;
crayxt*:cray* )
try_fflags_nomain=""
#NOTE: by default OpenMP is always ON (see crayftn man page)
try_fflags_openmp="-homp"
try_fflags="-O2"
#NOTE: add '-rm' to get messages from crayftn about why
# optimizations have not been applied
try_f90flags="-O3,fp3 -f free"
try_fflags_noopt="-O0"
try_ldflags_openmp="-homp"
try_ldflags="-v"
try_ldflags_static="-static"
try_dflags="$try_dflags -D__CRAY"
have_cpp=0
;;
crayxt*:pgf* )
# see comment above for pgf*
try_fflags_nomain="-Mnomain"
try_fflags_openmp="-mp"
try_fflags="-O3 -r8"
try_f90flags="-fast -Mcache_align -r8 -Mpreprocess"
try_fflags_noopt="-O0"
try_ldflags_openmp="-mp"
try_ldflags="-v"
try_dflags="$try_dflags -D__PGI -D__IOTK_WORKAROUND1"
have_cpp=1
;;
crayxt*:pathf* )
try_fflags="-march=auto -O2 -cpp"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_static="-static"
have_cpp=1
;;
necsx:* )
try_fflags=' -float0 -Cvopt -eab -R5 -Wf,-Ncont,-A dbl4,-P nh,-ptr byte,-pvctl noifopt loopcnt=9999999 expand=12 fullmsg vwork=stack,-fusion,-O noif,-init stack=nan heap=nan'
try_f90flags=' -f2003 -float0 -Cvopt -eab -R5 -Wf,-Ncont,-A dbl4,-P nh,-ptr byte,-pvctl noifopt loopcnt=9999999 expand=12 fullmsg vwork=stack,-fusion,-O noif,-init stack=nan heap=nan'
try_f90flags="-$sxopt $try_f90flags"
try_fflags_noopt='-float0 '
try_f90flags_noopt='-f2003 -float0 -eab -R5 -C debug -Wf,-Ncont,-A dbl4,-P nh ,ptr byte,-init stack=nan heap=nan'
try_f90flags_noopt="$try_f90flags_noopt"
try_f90flags_inline='-f2003 -float0 -Cvopt -eab -R5 -pi noauto incdir exp=w0gauss -Wf,-Ncont,-A dbl4,-P nh,-ptr byte,-pvctl noifopt loopcnt=9999999 expand=12 fullmsg vwork=stack,-fusion,-O noif,-init stack=nan heap=nan'
try_f90flags_inline="$try_f90flags_inline"
try_ldflags_static='-P static'
try_ldflags='-Wl,-f zero'
try_ldflags="-p $try_ldflags"
pre_fdflags=""
;;
ppc64:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-g -C -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q"
else
try_fflags="-q64 -qthreaded -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q"
fi
try_f90flags="\$(FFLAGS) -qfree=f90"
try_fflags_noopt="-q64 -qthreaded -O0"
try_ldflags="-q64 -qthreaded"
pre_fdflags="-WF,"
xlf_flags=1
;;
ppc64-mn:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-g -C -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
else
try_fflags="-O3 -q64 -qstrict -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q -qtune=ppc970 -qarch=ppc970 -qcache=auto -qhot=vector,simd -qenablevmx"
fi
try_f90flags="\$(FFLAGS) -qfree=f90"
try_fflags_noopt="-O0 -q64"
try_ldflags=""
pre_fdflags="-WF,"
xlf_flags=1
;;
ppc64-bg:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-q32 -qalias=noaryovrlp:nointptr -g -C -qdpc=e"
else
try_fflags="-q32 -qalias=noaryovrlp:nointptr -O3 -qstrict -qdpc=e"
fi
try_fflags_openmp="-qsmp=omp -qthreaded"
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90"
try_fflags_noopt="-q32 -O0"
try_ldflags="-q32"
try_ldflags_openmp="-qsmp=omp -qthreaded"
pre_fdflags="-WF,"
xlf_flags=1
;;
ppc64-bgq:*xlf* )
if test "$use_debug" -eq 1; then
try_fflags="-qalias=noaryovrlp:nointptr -g -C -qdpc=e"
else
try_fflags="-qalias=noaryovrlp:nointptr -O3 -qstrict -qdpc=e -qarch=qp -qtune=qp"
fi
try_fflags_openmp="-qsmp=noauto:omp -qtm -qthreaded"
try_f90flags="\$(FFLAGS) -qsuffix=cpp=f90"
try_fflags_noopt="-O0"
try_ldflags=""
try_ldflags_openmp="-qstatic -qsmp=noauto:omp -qtm -qthreaded"
pre_fdflags="-WF,"
xlf_flags=1
;;
* )
# unknown, try these
try_fflags="-O1"
try_f90flags="\$(FFLAGS)"
try_fflags_noopt="-O0"
try_ldflags=""
have_cpp=0
;;
esac
if test "$use_shared" -eq 0 ; then
try_ldflags="$try_ldflags $try_ldflags_static" ; fi
if test "$use_openmp" -eq 1 ; then
try_f90flags="$try_f90flags $try_fflags_openmp"
try_fflags="$try_fflags $try_fflags_openmp"
try_ldflags="$try_ldflags $try_ldflags_openmp"
fi
if test "$fflags" = "" ; then fflags=$try_fflags ; fi
if test "$f90flags" = "" ; then f90flags=$try_f90flags ; fi
if test "$fflags_noopt" = "" ; then fflags_noopt=$try_fflags_noopt ; fi
if test "$fflags_nomain" = "" ; then fflags_nomain=$try_fflags_nomain ; fi
echo setting FFLAGS... $fflags
echo setting F90FLAGS... $f90flags
echo setting FFLAGS_NOOPT... $fflags_noopt
if test "$fflags_nomain" != "" ; then echo setting FFLAGS_NOMAIN... $fflags_nomain ; fi
if test "$imod" = "" ; then imod="-I" ; fi
# tentative C and loader flags, good for many cases
try_cflags="-O3"
c_ldflags=""
try_cpp="cpp"
case "$arch:$cc" in
*:pgcc )
try_cflags="-fast"
;;
# pathcc -E seems to give problems when preprocessing iotk
#*:pathcc )
# try_cpp="pathcc -E"
# ;;
aix:xlc* | aix:cc )
try_cflags="-q64 -O2"
c_ldflags="-q64"
;;
*:suncc )
try_cflags="-fast -O"
;;
sparc:cc )
try_cflags="-fast -dalign -xchip=ultra3 -xarch=v8plusb \
-xlic_lib=sunperf"
try_cpp="fpp"
;;
crayxt*:cc )
# Actually we need something like is done for ftn to detect
# the proper compiler used (NdFilippo)
try_cflags="-O3"
;;
necsx:* )
#try_cflags="-D__SX6 \$(IFLAGS) \$(MODFLAGS)"
try_cflags=""
try_ar="sxar"
;;
ppc64-mn:* )
try_cflags="-O3 -q64"
;;
ppc64-bg:* )
try_cflags="-O3 -q32"
;;
ppc64-bgq:* )
try_cflags="-O3"
;;
ppc64:xlc*)
try_cflags="-O3 -q64 -qthreaded"
c_ldflags="-q64"
;;
esac
if test "$cflags" = "" ; then cflags=$try_cflags ; fi
echo setting CFLAGS... $cflags
# preprocessor - try cpp in all cases; the preprocessor returned by
# AC_PROG_CPP
# may sometimes refuse to preprocess fortran files
if test "$cpp" = "" ; then cpp=$try_cpp; fi
# if test "$cpp" = "" ; then cpp=$CPP; fi
echo setting CPP... $cpp
echo $ECHO_N "setting CPPFLAGS... $ECHO_C"
case $cpp in
cpp) try_cppflags="-P -C -traditional" ;;
fpp) try_cppflags="-P -C " ;;
*) try_cppflags="" ;;
esac
if test "$cppflags" = "" ; then cppflags=$try_cppflags ; fi
echo "${ECHO_T}$cppflags"
# linker and archiver
# note that from this point on, further additions to
# linker flags should be added to ldflags rather than try_ldflags
if test "$ld" = "" ; then ld="$mpif90" ; fi
if test "$ldflags" = "" ; then ldflags="$try_ldflags" ; fi
if test "$ar" = "" ; then ar="$try_ar" ; fi
if test "$arflags" = "" ; then arflags="$try_arflags" ; fi
echo setting LD... $ld
echo setting LDFLAGS... $ldflags
echo setting AR... $ar
echo setting ARFLAGS... $arflags
# compilation rules
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether ${MAKE-make} sets \$(MAKE)" >&5
$as_echo_n "checking whether ${MAKE-make} sets \$(MAKE)... " >&6; }
set x ${MAKE-make}
ac_make=`$as_echo "$2" | sed 's/+/p/g; s/[^a-zA-Z0-9_]/_/g'`
if eval \${ac_cv_prog_make_${ac_make}_set+:} false; then :
$as_echo_n "(cached) " >&6
else
cat >conftest.make <<\_ACEOF
SHELL = /bin/sh
all:
@echo '@@@%%%=$(MAKE)=@@@%%%'
_ACEOF
# GNU make sometimes prints "make[1]: Entering ...", which would confuse us.
case `${MAKE-make} -f conftest.make 2>/dev/null` in
*@@@%%%=?*=@@@%%%*)
eval ac_cv_prog_make_${ac_make}_set=yes;;
*)
eval ac_cv_prog_make_${ac_make}_set=no;;
esac
rm -f conftest.make
fi
if eval test \$ac_cv_prog_make_${ac_make}_set = yes; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
$as_echo "yes" >&6; }
SET_MAKE=
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
SET_MAKE="MAKE=${MAKE-make}"
fi
echo $ECHO_N "checking whether Fortran files must be preprocessed... $ECHO_C"
if test "$have_cpp" -ne 0
then
f90rule="\$(MPIF90) \$(F90FLAGS) -c \$<"
echo "${ECHO_T}no"
else
f90rule="\$(CPP) \$(CPPFLAGS) \$< -o \$*.F90 ; \\
\$(MPIF90) \$(F90FLAGS) -c \$*.F90 -o \$*.o"
echo "${ECHO_T}yes"
fi
# compilation flags for all subsequent tests
# remove all $(...) because at least one compiler doesn't like them
# but if f90flags contains $(FFLAGS), substitute it
test_cflags="`echo $cflags | sed 's/\$([^)]*)//g'`"
test_cppflags="$test_cflags"
if test "`echo $f90flags | grep '$(FFLAGS)'`" != ""
then
test_fflags="`echo $fflags $f90flags | sed 's/\$([^)]*)//g'`"
else
test_fflags="`echo $f90flags | sed 's/\$([^)]*)//g'`"
fi
test_ldflags="`echo $ldflags | sed 's/\$([^)]*)//g'`"
# find Fortran to C wrappers
if test "$check_wrappers" -ne 0; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking host system type" >&5
$as_echo_n "checking host system type... " >&6; }
if ${ac_cv_host+:} false; then :
$as_echo_n "(cached) " >&6
else
if test "x$host_alias" = x; then
ac_cv_host=$ac_cv_build
else
ac_cv_host=`$SHELL "$ac_aux_dir/config.sub" $host_alias` ||
as_fn_error $? "$SHELL $ac_aux_dir/config.sub $host_alias failed" "$LINENO" 5
fi
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_host" >&5
$as_echo "$ac_cv_host" >&6; }
case $ac_cv_host in
*-*-*) ;;
*) as_fn_error $? "invalid value of canonical host" "$LINENO" 5;;
esac
host=$ac_cv_host
ac_save_IFS=$IFS; IFS='-'
set x $ac_cv_host
shift
host_cpu=$1
host_vendor=$2
shift; shift
# Remember, the first character of IFS is used to create $*,
# except with old shells:
host_os=$*
IFS=$ac_save_IFS
case $host_os in *\ *) host_os=`echo "$host_os" | sed 's/ /-/g'`;; esac
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking how to get verbose linking output from $F77" >&5
$as_echo_n "checking how to get verbose linking output from $F77... " >&6; }
if ${ac_cv_prog_f77_v+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
if ac_fn_f77_try_compile "$LINENO"; then :
ac_cv_prog_f77_v=
# Try some options frequently used verbose output
for ac_verb in -v -verbose --verbose -V -\#\#\#; do
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
# Compile and link our simple test program by passing a flag (argument
# 1 to this macro) to the Fortran compiler in order to get
# "verbose" output that we can then parse for the Fortran linker
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_verb"
eval "set x $ac_link"
shift
$as_echo "$as_me:${as_lineno-$LINENO}: $*" >&5
# gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
# LIBRARY_PATH; skip all such settings.
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 |
sed '/^Driving:/d; /^Configured with:/d;
'"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
$as_echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS
rm -rf conftest*
# On HP/UX there is a line like: "LPATH is: /foo:/bar:/baz" where
# /foo, /bar, and /baz are search directories for the Fortran linker.
# Here, we change these into -L/foo -L/bar -L/baz (and put it first):
ac_f77_v_output="`echo $ac_f77_v_output |
grep 'LPATH is:' |
sed 's|.*LPATH is\(: *[^ ]*\).*|\1|;s|: */| -L/|g'` $ac_f77_v_output"
# FIXME: we keep getting bitten by quoted arguments; a more general fix
# that detects unbalanced quotes in FLIBS should be implemented
# and (ugh) tested at some point.
case $ac_f77_v_output in
# With xlf replace commas with spaces,
# and remove "-link" and closing parenthesis.
*xlfentry*)
ac_f77_v_output=`echo $ac_f77_v_output |
sed '
s/,/ /g
s/ -link / /g
s/) *$//
'
` ;;
# With Intel ifc, ignore the quoted -mGLOB_options_string stuff (quoted
# $LIBS confuse us, and the libraries appear later in the output anyway).
*mGLOB_options_string*)
ac_f77_v_output=`echo $ac_f77_v_output | sed 's/"-mGLOB[^"]*"/ /g'` ;;
# Portland Group compiler has singly- or doubly-quoted -cmdline argument
# Singly-quoted arguments were reported for versions 5.2-4 and 6.0-4.
# Doubly-quoted arguments were reported for "PGF90/x86 Linux/x86 5.0-2".
*-cmdline\ * | *-ignore\ * | *-def\ *)
ac_f77_v_output=`echo $ac_f77_v_output | sed "\
s/-cmdline *'[^']*'/ /g; s/-cmdline *\"[^\"]*\"/ /g
s/-ignore *'[^']*'/ /g; s/-ignore *\"[^\"]*\"/ /g
s/-def *'[^']*'/ /g; s/-def *\"[^\"]*\"/ /g"` ;;
# If we are using fort77 (the f2c wrapper) then filter output and delete quotes.
*fort77*f2c*gcc*)
ac_f77_v_output=`echo "$ac_f77_v_output" | sed -n '
/:[ ]\+Running[ ]\{1,\}"gcc"/{
/"-c"/d
/[.]c"*/d
s/^.*"gcc"/"gcc"/
s/"//gp
}'` ;;
# If we are using Cray Fortran then delete quotes.
*cft90*)
ac_f77_v_output=`echo $ac_f77_v_output | sed 's/"//g'` ;;
esac
# look for -l* and *.a constructs in the output
for ac_arg in $ac_f77_v_output; do
case $ac_arg in
[\\/]*.a | ?:[\\/]*.a | -[lLRu]*)
ac_cv_prog_f77_v=$ac_verb
break 2 ;;
esac
done
done
if test -z "$ac_cv_prog_f77_v"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cannot determine how to obtain linking information from $F77" >&5
$as_echo "$as_me: WARNING: cannot determine how to obtain linking information from $F77" >&2;}
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: compilation failed" >&5
$as_echo "$as_me: WARNING: compilation failed" >&2;}
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_prog_f77_v" >&5
$as_echo "$ac_cv_prog_f77_v" >&6; }
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran 77 libraries of $F77" >&5
$as_echo_n "checking for Fortran 77 libraries of $F77... " >&6; }
if ${ac_cv_f77_libs+:} false; then :
$as_echo_n "(cached) " >&6
else
if test "x$FLIBS" != "x"; then
ac_cv_f77_libs="$FLIBS" # Let the user override the test.
else
cat > conftest.$ac_ext <<_ACEOF
program main
end
_ACEOF
# Compile and link our simple test program by passing a flag (argument
# 1 to this macro) to the Fortran compiler in order to get
# "verbose" output that we can then parse for the Fortran linker
# flags.
ac_save_FFLAGS=$FFLAGS
FFLAGS="$FFLAGS $ac_cv_prog_f77_v"
eval "set x $ac_link"
shift
$as_echo "$as_me:${as_lineno-$LINENO}: $*" >&5
# gfortran 4.3 outputs lines setting COLLECT_GCC_OPTIONS, COMPILER_PATH,
# LIBRARY_PATH; skip all such settings.
ac_f77_v_output=`eval $ac_link 5>&1 2>&1 |
sed '/^Driving:/d; /^Configured with:/d;
'"/^[_$as_cr_Letters][_$as_cr_alnum]*=/d"`
$as_echo "$ac_f77_v_output" >&5
FFLAGS=$ac_save_FFLAGS
rm -rf conftest*
# On HP/UX there is a line like: "LPATH is: /foo:/bar:/baz" where
# /foo, /bar, and /baz are search directories for the Fortran linker.
# Here, we change these into -L/foo -L/bar -L/baz (and put it first):
ac_f77_v_output="`echo $ac_f77_v_output |
grep 'LPATH is:' |
sed 's|.*LPATH is\(: *[^ ]*\).*|\1|;s|: */| -L/|g'` $ac_f77_v_output"
# FIXME: we keep getting bitten by quoted arguments; a more general fix
# that detects unbalanced quotes in FLIBS should be implemented
# and (ugh) tested at some point.
case $ac_f77_v_output in
# With xlf replace commas with spaces,
# and remove "-link" and closing parenthesis.
*xlfentry*)
ac_f77_v_output=`echo $ac_f77_v_output |
sed '
s/,/ /g
s/ -link / /g
s/) *$//
'
` ;;
# With Intel ifc, ignore the quoted -mGLOB_options_string stuff (quoted
# $LIBS confuse us, and the libraries appear later in the output anyway).
*mGLOB_options_string*)
ac_f77_v_output=`echo $ac_f77_v_output | sed 's/"-mGLOB[^"]*"/ /g'` ;;
# Portland Group compiler has singly- or doubly-quoted -cmdline argument
# Singly-quoted arguments were reported for versions 5.2-4 and 6.0-4.
# Doubly-quoted arguments were reported for "PGF90/x86 Linux/x86 5.0-2".
*-cmdline\ * | *-ignore\ * | *-def\ *)
ac_f77_v_output=`echo $ac_f77_v_output | sed "\
s/-cmdline *'[^']*'/ /g; s/-cmdline *\"[^\"]*\"/ /g
s/-ignore *'[^']*'/ /g; s/-ignore *\"[^\"]*\"/ /g
s/-def *'[^']*'/ /g; s/-def *\"[^\"]*\"/ /g"` ;;
# If we are using fort77 (the f2c wrapper) then filter output and delete quotes.
*fort77*f2c*gcc*)
ac_f77_v_output=`echo "$ac_f77_v_output" | sed -n '
/:[ ]\+Running[ ]\{1,\}"gcc"/{
/"-c"/d
/[.]c"*/d
s/^.*"gcc"/"gcc"/
s/"//gp
}'` ;;
# If we are using Cray Fortran then delete quotes.
*cft90*)
ac_f77_v_output=`echo $ac_f77_v_output | sed 's/"//g'` ;;
esac
ac_cv_f77_libs=
# Save positional arguments (if any)
ac_save_positional="$@"
set X $ac_f77_v_output
while test $# != 1; do
shift
ac_arg=$1
case $ac_arg in
[\\/]*.a | ?:[\\/]*.a)
ac_exists=false
for ac_i in $ac_cv_f77_libs; do
if test x"$ac_arg" = x"$ac_i"; then
ac_exists=true
break
fi
done
if test x"$ac_exists" = xtrue; then :
else
ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
fi
;;
-bI:*)
ac_exists=false
for ac_i in $ac_cv_f77_libs; do
if test x"$ac_arg" = x"$ac_i"; then
ac_exists=true
break
fi
done
if test x"$ac_exists" = xtrue; then :
else
if test "$ac_compiler_gnu" = yes; then
for ac_link_opt in $ac_arg; do
ac_cv_f77_libs="$ac_cv_f77_libs -Xlinker $ac_link_opt"
done
else
ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
fi
fi
;;
# Ignore these flags.
-lang* | -lcrt*.o | -lc | -lgcc* | -lSystem | -libmil | -little \
|-LANG:=* | -LIST:* | -LNO:* | -link)
;;
-lkernel32)
case $host_os in
*cygwin*) ;;
*) ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
;;
esac
;;
-[LRuYz])
# These flags, when seen by themselves, take an argument.
# We remove the space between option and argument and re-iterate
# unless we find an empty arg or a new option (starting with -)
case $2 in
"" | -*);;
*)
ac_arg="$ac_arg$2"
shift; shift
set X $ac_arg "$@"
;;
esac
;;
-YP,*)
for ac_j in `$as_echo "$ac_arg" | sed -e 's/-YP,/-L/;s/:/ -L/g'`; do
ac_exists=false
for ac_i in $ac_cv_f77_libs; do
if test x"$ac_j" = x"$ac_i"; then
ac_exists=true
break
fi
done
if test x"$ac_exists" = xtrue; then :
else
ac_arg="$ac_arg $ac_j"
ac_cv_f77_libs="$ac_cv_f77_libs $ac_j"
fi
done
;;
-[lLR]*)
ac_exists=false
for ac_i in $ac_cv_f77_libs; do
if test x"$ac_arg" = x"$ac_i"; then
ac_exists=true
break
fi
done
if test x"$ac_exists" = xtrue; then :
else
ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
fi
;;
-zallextract*| -zdefaultextract)
ac_cv_f77_libs="$ac_cv_f77_libs $ac_arg"
;;
# Ignore everything else.
esac
done
# restore positional arguments
set X $ac_save_positional; shift
# We only consider "LD_RUN_PATH" on Solaris systems. If this is seen,
# then we insist that the "run path" must be an absolute path (i.e. it
# must begin with a "/").
case `(uname -sr) 2>/dev/null` in
"SunOS 5"*)
ac_ld_run_path=`$as_echo "$ac_f77_v_output" |
sed -n 's,^.*LD_RUN_PATH *= *\(/[^ ]*\).*$,-R\1,p'`
test "x$ac_ld_run_path" != x &&
if test "$ac_compiler_gnu" = yes; then
for ac_link_opt in $ac_ld_run_path; do
ac_cv_f77_libs="$ac_cv_f77_libs -Xlinker $ac_link_opt"
done
else
ac_cv_f77_libs="$ac_cv_f77_libs $ac_ld_run_path"
fi
;;
esac
fi # test "x$[]_AC_LANG_PREFIX[]LIBS" = "x"
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_f77_libs" >&5
$as_echo "$ac_cv_f77_libs" >&6; }
FLIBS="$ac_cv_f77_libs"
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for dummy main to link with Fortran 77 libraries" >&5
$as_echo_n "checking for dummy main to link with Fortran 77 libraries... " >&6; }
if ${ac_cv_f77_dummy_main+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_f77_dm_save_LIBS=$LIBS
LIBS="$LIBS $FLIBS"
ac_fortran_dm_var=F77_DUMMY_MAIN
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
# First, try linking without a dummy main:
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#ifdef F77_DUMMY_MAIN
# ifdef __cplusplus
extern "C"
# endif
int F77_DUMMY_MAIN() { return 1; }
#endif
int
main ()
{
;
return 0;
}
_ACEOF
if ac_fn_c_try_link "$LINENO"; then :
ac_cv_fortran_dummy_main=none
else
ac_cv_fortran_dummy_main=unknown
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext
if test $ac_cv_fortran_dummy_main = unknown; then
for ac_func in MAIN__ MAIN_ __main MAIN _MAIN __MAIN main_ main__ _main; do
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
#define $ac_fortran_dm_var $ac_func
#ifdef F77_DUMMY_MAIN
# ifdef __cplusplus
extern "C"
# endif
int F77_DUMMY_MAIN() { return 1; }
#endif
int
main ()
{
;
return 0;
}
_ACEOF
if ac_fn_c_try_link "$LINENO"; then :
ac_cv_fortran_dummy_main=$ac_func; break
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext
done
fi
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
ac_cv_f77_dummy_main=$ac_cv_fortran_dummy_main
rm -rf conftest*
LIBS=$ac_f77_dm_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_f77_dummy_main" >&5
$as_echo "$ac_cv_f77_dummy_main" >&6; }
F77_DUMMY_MAIN=$ac_cv_f77_dummy_main
if test "$F77_DUMMY_MAIN" != unknown; then :
if test $F77_DUMMY_MAIN != none; then
cat >>confdefs.h <<_ACEOF
#define F77_DUMMY_MAIN $F77_DUMMY_MAIN
_ACEOF
if test "x$ac_cv_fc_dummy_main" = "x$ac_cv_f77_dummy_main"; then
$as_echo "#define FC_DUMMY_MAIN_EQ_F77 1" >>confdefs.h
fi
fi
else
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "linking to Fortran libraries from C fails
See \`config.log' for more details" "$LINENO" 5; }
fi
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for Fortran 77 name-mangling scheme" >&5
$as_echo_n "checking for Fortran 77 name-mangling scheme... " >&6; }
if ${ac_cv_f77_mangling+:} false; then :
$as_echo_n "(cached) " >&6
else
cat > conftest.$ac_ext <<_ACEOF
subroutine foobar()
return
end
subroutine foo_bar()
return
end
_ACEOF
if ac_fn_f77_try_compile "$LINENO"; then :
mv conftest.$ac_objext cfortran_test.$ac_objext
ac_save_LIBS=$LIBS
LIBS="cfortran_test.$ac_objext $LIBS $FLIBS"
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
ac_success=no
for ac_foobar in foobar FOOBAR; do
for ac_underscore in "" "_"; do
ac_func="$ac_foobar$ac_underscore"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
/* Override any GCC internal prototype to avoid an error.
Use char because int might match the return type of a GCC
builtin and then its argument prototype would still apply. */
#ifdef __cplusplus
extern "C"
#endif
char $ac_func ();
#ifdef F77_DUMMY_MAIN
# ifdef __cplusplus
extern "C"
# endif
int F77_DUMMY_MAIN() { return 1; }
#endif
int
main ()
{
return $ac_func ();
;
return 0;
}
_ACEOF
if ac_fn_c_try_link "$LINENO"; then :
ac_success=yes; break 2
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext
done
done
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
if test "$ac_success" = "yes"; then
case $ac_foobar in
foobar)
ac_case=lower
ac_foo_bar=foo_bar
;;
FOOBAR)
ac_case=upper
ac_foo_bar=FOO_BAR
;;
esac
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
ac_success_extra=no
for ac_extra in "" "_"; do
ac_func="$ac_foo_bar$ac_underscore$ac_extra"
cat confdefs.h - <<_ACEOF >conftest.$ac_ext
/* end confdefs.h. */
/* Override any GCC internal prototype to avoid an error.
Use char because int might match the return type of a GCC
builtin and then its argument prototype would still apply. */
#ifdef __cplusplus
extern "C"
#endif
char $ac_func ();
#ifdef F77_DUMMY_MAIN
# ifdef __cplusplus
extern "C"
# endif
int F77_DUMMY_MAIN() { return 1; }
#endif
int
main ()
{
return $ac_func ();
;
return 0;
}
_ACEOF
if ac_fn_c_try_link "$LINENO"; then :
ac_success_extra=yes; break
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext conftest.$ac_ext
done
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
if test "$ac_success_extra" = "yes"; then
ac_cv_f77_mangling="$ac_case case"
if test -z "$ac_underscore"; then
ac_cv_f77_mangling="$ac_cv_f77_mangling, no underscore"
else
ac_cv_f77_mangling="$ac_cv_f77_mangling, underscore"
fi
if test -z "$ac_extra"; then
ac_cv_f77_mangling="$ac_cv_f77_mangling, no extra underscore"
else
ac_cv_f77_mangling="$ac_cv_f77_mangling, extra underscore"
fi
else
ac_cv_f77_mangling="unknown"
fi
else
ac_cv_f77_mangling="unknown"
fi
LIBS=$ac_save_LIBS
rm -rf conftest*
rm -f cfortran_test*
else
{ { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5
$as_echo "$as_me: error: in \`$ac_pwd':" >&2;}
as_fn_error $? "cannot compile a simple Fortran program
See \`config.log' for more details" "$LINENO" 5; }
fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_f77_mangling" >&5
$as_echo "$ac_cv_f77_mangling" >&6; }
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
case $ac_cv_f77_mangling in
"lower case, no underscore, no extra underscore")
$as_echo "#define F77_FUNC(name,NAME) name" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) name" >>confdefs.h
;;
"lower case, no underscore, extra underscore")
$as_echo "#define F77_FUNC(name,NAME) name" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) name ## _" >>confdefs.h
;;
"lower case, underscore, no extra underscore")
$as_echo "#define F77_FUNC(name,NAME) name ## _" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) name ## _" >>confdefs.h
;;
"lower case, underscore, extra underscore")
$as_echo "#define F77_FUNC(name,NAME) name ## _" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) name ## __" >>confdefs.h
;;
"upper case, no underscore, no extra underscore")
$as_echo "#define F77_FUNC(name,NAME) NAME" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) NAME" >>confdefs.h
;;
"upper case, no underscore, extra underscore")
$as_echo "#define F77_FUNC(name,NAME) NAME" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) NAME ## _" >>confdefs.h
;;
"upper case, underscore, no extra underscore")
$as_echo "#define F77_FUNC(name,NAME) NAME ## _" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) NAME ## _" >>confdefs.h
;;
"upper case, underscore, extra underscore")
$as_echo "#define F77_FUNC(name,NAME) NAME ## _" >>confdefs.h
$as_echo "#define F77_FUNC_(name,NAME) NAME ## __" >>confdefs.h
;;
*)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: unknown Fortran name-mangling scheme" >&5
$as_echo "$as_me: WARNING: unknown Fortran name-mangling scheme" >&2;}
;;
esac
ac_ext=c
ac_cpp='$CPP $CPPFLAGS'
ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5'
ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_c_compiler_gnu
fi
ac_ext=f
ac_compile='$F77 -c $FFLAGS conftest.$ac_ext >&5'
ac_link='$F77 -o conftest$ac_exeext $FFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5'
ac_compiler_gnu=$ac_cv_f77_compiler_gnu
F77=$f90 # use Fortran 90 actually
# Search for libraries
# Flags for needed libraries
have_blas=0
have_lapack=0
have_fft=0
have_mpi=0
have_scalapack=0
# Flags for machine-specific libraries
have_acml=0
have_atlas=0
have_essl=0
have_mkl=0
# check for blas
# supported vendor replacements:
# mkl and acml on Intel/AMD architectures
# essl on aix
# SUNperf on sparc
# atlas is used over blas if available
# internal version is used if none is found
if test "$use_internal_blas" -eq 0
then
if test "$blas_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch:$f90" in
x86_64:pgf* | x86_64:path* | x86_64:openf95 | crayxt*:* )
# check for acml - note that it contains lapack as well
try_libdirs="/opt/acml*/pathscale64/lib/"
try_libdirs="$ld_library_path $libdirs $try_libdirs"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
if test "$use_openmp" -eq 0; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' acml; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_lapack=1
have_acml=1 blas_libs="$try_loption $LIBS"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' acml_mp; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_lapack=1
have_acml=1 blas_libs="$try_loption $LIBS"
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
ia64:* )
# check for mkl (in several directories)
try_libdirs="/opt/intel/Compiler/*/*/mkl/lib/64
/opt/intel/mkl/*/lib/64
/opt/intel/mkl*/lib/64
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=" "
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
#
# should work for recent MKL versions only
#
if test "$use_openmp" -eq 0; then
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_gf_ipf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel_ipf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
else
if test "$f90" = "g95" -o"$f90" = "gfortran"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_gf_ipf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_gnu_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel_ipf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
*:sunf95 )
# check for acml - note that it contains lapack as well
if test "$arch" = "x86_64"
then
try_libdirs="/usr/local/sunstudio*/lib/amd64/"
else
try_libdirs="/usr/local/sunstudio*/lib/"
fi
try_libdirs="$libdirs $ld_library_path $try_libdirs"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' sunperf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_lapack=1
blas_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
x86_64:* )
try_libdirs="/opt/intel/composer*/mkl/lib/intel64
/opt/intel/Compiler/*/*/mkl/lib/em64t
/opt/intel/mkl/*/lib/em64t
/opt/intel/mkl*/lib/em64t
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=" "
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
#
# should work for recent MKL versions only
#
if test "$use_openmp" -eq 0; then
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_gf_lp64; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel_lp64; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
else
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_gf_lp64; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_gnu_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel_lp64; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
ia32:* )
# check for mkl (in several directories)
try_libdirs="/opt/intel/composer*/mkl/lib/ia32
/opt/intel/Compiler/*/*/mkl/lib/32
/opt/intel/mkl/*/lib/32
/opt/intel/mkl*/lib/32
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption="-L "
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
#
# should work for recent MKL versions only
#
if test "$use_openmp" -eq 0; then
if test "$f90" = "g95" -o "$f90" = "gfortran"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_gf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
else
if test "$f90" = "g95" -o "$f90" = "gfortran" ; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_gf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_gnu_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
aix:* )
# check for essl
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' essl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1
blas_libs="$LIBS"
fi
# notice that some IBM machines may not need -lessl
# to load blas so the above test may fail
if test "`echo $blas_libs | grep essl`" != ""
then
have_essl=1
try_dflags="$try_dflags -D__ESSL"
fi
# we need esslsmp for hybrid (MPI+OpenMP) build
if test "$have_essl"="1"; then
if test "$use_openmp" -ne 0 ; then
blas_libs="-lesslsmp"
fi
fi
;;
sparc:* | solaris:* )
# check for SUNperf library
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' sunperf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_lapack=1
blas_libs="-xlic_lib=sunperf $LIBS"
fi
;;
necsx:* )
#sx5-nec or sx6-nec or sx8-nec: check in (/SX)/usr/lib
#sx8-nec-idris: check in /SX/opt/mathkeisan/inst/lib0
try_libdirs="/SX/usr/lib /SX/opt/mathkeisan/inst/lib0"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' blas; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1
blas_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
ppc64:* )
# check for essl
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' essl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1
blas_libs="$LIBS"
fi
# notice that some IBM machines may not need -lessl
# to load blas so the above test may fail
if test "`echo $blas_libs | grep essl`" != ""
then
have_essl=1
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
# OBM:Yet another work-around if the above search
# returns "none required"
if test "$ac_cv_search_dgemm" = "none required"
then
echo "There is no need for -lessl in this machine"
have_essl=1
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
# we need esslsmp for hybrid (MPI+OpenMP) build
if test "$have_essl"="1"; then
if test "$use_openmp" -ne 0 ; then
blas_libs="-lesslsmp"
fi
fi
;;
ppc64-*:* )
# assume essl
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
have_blas=1
have_essl=1
# BlueGene: for some obscure reason there is no need to
# specify a library path to have essl linked, while
# in reality it is needed to specify where essl are
if test "$arch"="ppc64-bg"; then
try_dflags="$try_dflags -D__LINUX_ESSL"
if test "$blas_libs"=""; then
if test "$use_openmp" -eq 0 ; then
blas_libs="-L/opt/ibmmath/essl/4.4/lib/ -lesslbg"
else
blas_libs="-L/opt/ibmmath/essl/4.4/lib/ -lesslsmpbg"
fi
fi
else
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
;;
mac686:ifort* )
#This solution is tested with MacOs 10.6 and Intel 11.1
#..and now MacOs 10.8.3 and Intel 13
try_libdirs="/Developer/opt/intel/Compiler/*/*/Frameworks/mkl/lib/universal
/opt/intel/Compiler/*/*/Frameworks/mkl/lib/universal
/opt/intel/mkl*/lib/em64t
/opt/intel/mkl/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=""
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$MKL_FLAGS $test_ldflags $try_loption"
LIBS="$MKL_LIBS"
# First, a by-the-apple-book search of MKL... >10.2 requires multiple libraries
# 64 bit is buggy as of 11.1.088
if test "$use_openmp" -eq 0; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_sequential -lmkl_core -lpthread $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_sequential -lmkl_core -lpthread"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' mkl_intel; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmkl_intel_thread -lmkl_core -openmp -lpthread $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_mkl=1
blas_libs="$try_loption $LIBS -lmkl_intel_thread -lmkl_core -openmp -lpthread"
ldflags="$MKL_FLAGS $ldflags"
else
echo "MKL not found"
fi
fi
# 32 bit
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
;;
esac
# blas not (yet) found: look for more possibilities
if test "$have_blas" -eq 0
then
case "$f90" in
pgf* )
# check for PGI blas
unset ac_cv_search_dgemm # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' blas; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 blas_libs="$LIBS"
fi
;;
esac
fi
if test "$have_blas" -eq 0
then
# check for atlas (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS="-latlas"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' f77blas; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lg2c $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1 have_atlas=1
blas_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
fi
# blas still not found
if test "$have_blas" -eq 0
then
# check for blas (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dgemm # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dgemm" >&5
$as_echo_n "checking for library containing dgemm... " >&6; }
if ${ac_cv_search_dgemm+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dgemm
end
_ACEOF
for ac_lib in '' blas-3 openblas blas; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dgemm=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dgemm+:} false; then :
break
fi
done
if ${ac_cv_search_dgemm+:} false; then :
else
ac_cv_search_dgemm=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dgemm" >&5
$as_echo "$ac_cv_search_dgemm" >&6; }
ac_res=$ac_cv_search_dgemm
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_blas=1
blas_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dgemm" != "no"
then break ; fi
done
fi
else
# blas provided in BLAS_LIBS - not checked!
have_blas=1
fi
fi
# check for lapack
#
# same supported vendor replacements as for blas
# internal version is used if none is found
if test "$use_internal_lapack" -eq 0
then
if test "$lapack_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch:$f90" in
ia32:* | ia64:*| x86_64:* )
# check for mkl_lapack (if mkl found and acml not found)
# OBSOLESCENT - recent versions of mkl contain lapack
if test "$have_mkl" -ne 0 && test "$have_acml" -eq 0
then
unset ac_cv_search_dspev ac_lib # clear cached value
FFLAGS="$test_fflags"
LIBS=" $blas_libs"
LDFLAGS="$MKL_FLAGS $test_ldflags"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dspev" >&5
$as_echo_n "checking for library containing dspev... " >&6; }
if ${ac_cv_search_dspev+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dspev
end
_ACEOF
for ac_lib in '' mkl_lapack; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dspev=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dspev+:} false; then :
break
fi
done
if ${ac_cv_search_dspev+:} false; then :
else
ac_cv_search_dspev=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dspev" >&5
$as_echo "$ac_cv_search_dspev" >&6; }
ac_res=$ac_cv_search_dspev
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_lapack=1
fi
if test "$ac_lib" != "" ; then lapack_libs="-l$ac_lib"; fi
fi
;;
sparc:* )
# check for SUNperf library
unset ac_cv_search_dspev # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$blas_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dspev" >&5
$as_echo_n "checking for library containing dspev... " >&6; }
if ${ac_cv_search_dspev+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dspev
end
_ACEOF
for ac_lib in '' sunperf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dspev=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dspev+:} false; then :
break
fi
done
if ${ac_cv_search_dspev+:} false; then :
else
ac_cv_search_dspev=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dspev" >&5
$as_echo "$ac_cv_search_dspev" >&6; }
ac_res=$ac_cv_search_dspev
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_lapack=1
lapack_libs="-xlic_lib=sunperf $LIBS"
fi
;;
aix:* )
# check for essl
unset ac_cv_search_dspev # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$blas_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dspev" >&5
$as_echo_n "checking for library containing dspev... " >&6; }
if ${ac_cv_search_dspev+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dspev
end
_ACEOF
for ac_lib in '' essl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dspev=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dspev+:} false; then :
break
fi
done
if ${ac_cv_search_dspev+:} false; then :
else
ac_cv_search_dspev=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dspev" >&5
$as_echo "$ac_cv_search_dspev" >&6; }
ac_res=$ac_cv_search_dspev
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_lapack=1
lapack_libs="$try_loption $LIBS"
try_dflags="$try_dflags -D__ESSL"
fi
# essl may not have been found in previous test on blas
if test "$have_lapack" -eq 1; then have_essl=1; fi
;;
ppc64:* )
# check for essl
unset ac_cv_search_dspev # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$blas_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dspev" >&5
$as_echo_n "checking for library containing dspev... " >&6; }
if ${ac_cv_search_dspev+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dspev
end
_ACEOF
for ac_lib in '' essl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dspev=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dspev+:} false; then :
break
fi
done
if ${ac_cv_search_dspev+:} false; then :
else
ac_cv_search_dspev=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dspev" >&5
$as_echo "$ac_cv_search_dspev" >&6; }
ac_res=$ac_cv_search_dspev
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_lapack=1
lapack_libs="$try_loption $LIBS"
try_dflags="$try_dflags -D__LINUX_ESSL"
fi
# essl may not have been found in previous test on blas
if test "$have_lapack" -eq 1; then have_essl=1; fi
;;
necsx:* )
#sx5-nec or sx6-nec or sx8-nec: check in (/SX)/usr/lib
#sx8-nec-idris: check in /SX/opt/mathkeisan/inst/lib0
try_libdirs="/SX/usr/lib /SX/opt/mathkeisan/inst/lib0"
for dir in none $try_libdirs
do
unset ac_cv_search_dspev # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption $blas_libs"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dspev" >&5
$as_echo_n "checking for library containing dspev... " >&6; }
if ${ac_cv_search_dspev+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dspev
end
_ACEOF
for ac_lib in '' lapack; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dspev=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dspev+:} false; then :
break
fi
done
if ${ac_cv_search_dspev+:} false; then :
else
ac_cv_search_dspev=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dspev" >&5
$as_echo "$ac_cv_search_dspev" >&6; }
ac_res=$ac_cv_search_dspev
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_lapack=1
lapack_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dspev" != "no"
then break ; fi
done
;;
esac
if test "$have_lapack" -eq 0
then
# check for lapack (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dspev # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS="$blas_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dspev" >&5
$as_echo_n "checking for library containing dspev... " >&6; }
if ${ac_cv_search_dspev+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dspev
end
_ACEOF
for ac_lib in '' lapack-3 lapack; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dspev=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dspev+:} false; then :
break
fi
done
if ${ac_cv_search_dspev+:} false; then :
else
ac_cv_search_dspev=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dspev" >&5
$as_echo "$ac_cv_search_dspev" >&6; }
ac_res=$ac_cv_search_dspev
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_lapack=1
lapack_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dspev" != "no"; then
# essl must precede lapack (if present)
if test "$have_essl" -ne 0 ; then
lapack_libs="$blas_libs $lapack_libs"
fi
break
fi
done
fi
else
# lapack provided in LAPACK_LIBS - not checked!
have_lapack=1
fi
fi
# no blas library found, or internal blas required: use the built-in blas
# (blas_libs is used in the above lapack tests: do not move the following
# settings above lapack tests, which would seem a more logical place)
if test "$have_blas" -eq 0 -o "$use_internal_blas" -eq 1 ; then
blas_libs="$topdir/BLAS/blas.a"
blas_libs_switch="internal"
else
blas_libs_switch="external"
fi
# no lapack library found, or incomplete lapack found (atlas, essl),
# or internal lapack esplicitly required
if test "$have_lapack" -eq 0 -o "$use_internal_lapack" -eq 1 ; then
lapack_libs="$topdir/lapack-3.2/lapack.a"
lapack_libs_switch="internal"
else
if test "$have_essl" -eq 1 -o "$have_atlas" -eq 1 ; then
# IBM essl or atlas: add missing lapack routines - must be loaded after lib
# atlas: add missing lapack routines so as to complete atlas
# note that some compilers do not like to have multiple symbols
lapack_libs="$lapack_libs $topdir/lapack-3.2/lapack.a"
lapack_libs_switch="internal"
else
lapack_libs_switch="external"
fi
fi
echo setting BLAS_LIBS... $blas_libs
echo setting LAPACK_LIBS... $lapack_libs
# check for FFT libraries (no check for explicit openmp)
# supported vendor replacements:
# essl on aix and some IBM linux machines
# SUNperf on sparc
# ASL/Mathkeisan on Nec
# acml on amd
if test "$fft_libs" = "" && test "$use_openmp" -eq 0
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch" in
aix )
# check for essl
unset ac_cv_search_dcft # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$fft_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dcft" >&5
$as_echo_n "checking for library containing dcft... " >&6; }
if ${ac_cv_search_dcft+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dcft
end
_ACEOF
for ac_lib in '' essl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dcft=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dcft+:} false; then :
break
fi
done
if ${ac_cv_search_dcft+:} false; then :
else
ac_cv_search_dcft=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dcft" >&5
$as_echo "$ac_cv_search_dcft" >&6; }
ac_res=$ac_cv_search_dcft
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1 fft_libs="$LIBS"
fi
;;
ppc64 | ppc64-mn )
# check for essl
unset ac_cv_search_dcft # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$fft_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dcft" >&5
$as_echo_n "checking for library containing dcft... " >&6; }
if ${ac_cv_search_dcft+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dcft
end
_ACEOF
for ac_lib in '' essl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dcft=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dcft+:} false; then :
break
fi
done
if ${ac_cv_search_dcft+:} false; then :
else
ac_cv_search_dcft=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dcft" >&5
$as_echo "$ac_cv_search_dcft" >&6; }
ac_res=$ac_cv_search_dcft
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1 fft_libs="$LIBS"
fi
;;
ppc64-bg | ppc64-bgq )
# check for esslbg
unset ac_cv_search_dcft # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$fft_libs $blas_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dcft" >&5
$as_echo_n "checking for library containing dcft... " >&6; }
if ${ac_cv_search_dcft+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dcft
end
_ACEOF
for ac_lib in '' esslbg; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dcft=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dcft+:} false; then :
break
fi
done
if ${ac_cv_search_dcft+:} false; then :
else
ac_cv_search_dcft=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dcft" >&5
$as_echo "$ac_cv_search_dcft" >&6; }
ac_res=$ac_cv_search_dcft
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1 fft_libs="$LIBS"
fi
;;
sparc )
# check for SUNperf FFT library on Sun Sparcs
# but not on solaris PC! it is slower than FFTW
unset ac_cv_search_zfft3i # clear cached value
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
LIBS="$libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing zfft3i" >&5
$as_echo_n "checking for library containing zfft3i... " >&6; }
if ${ac_cv_search_zfft3i+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call zfft3i
end
_ACEOF
for ac_lib in '' sunperf; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_zfft3i=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_zfft3i+:} false; then :
break
fi
done
if ${ac_cv_search_zfft3i+:} false; then :
else
ac_cv_search_zfft3i=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_zfft3i" >&5
$as_echo "$ac_cv_search_zfft3i" >&6; }
ac_res=$ac_cv_search_zfft3i
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1
try_dflags="$try_dflags -D__SUNPERF"
fft_libs="-xlic_lib=sunperf $LIBS"
fi
;;
necsx )
if test "$use_fft_mathkeisan" -ne 0
then
#sx5-nec or sx6-nec or sx8-nec: check in (/SX)/usr/lib
#sx8-nec-idris: check in /SX/opt/mathkeisan/inst/lib0
try_libdirs="/SX/usr/lib /SX/opt/mathkeisan/inst/lib0"
#check for Mathkeisan (Cray simple precision )
#search for initialization subroutine
echo $ECHO_N "Searching in Mathkeisan" $ECHO_C
for dir in none $try_libdirs
do
unset ac_cv_search_zftfax # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing zftfax" >&5
$as_echo_n "checking for library containing zftfax... " >&6; }
if ${ac_cv_search_zftfax+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call zftfax
end
_ACEOF
for ac_lib in '' fft; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_zftfax=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_zftfax+:} false; then :
break
fi
done
if ${ac_cv_search_zftfax+:} false; then :
else
ac_cv_search_zftfax=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_zftfax" >&5
$as_echo "$ac_cv_search_zftfax" >&6; }
ac_res=$ac_cv_search_zftfax
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1
try_dflags="$try_dflags try_dflags_fft_mathkeisan"
fft_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_zftfax" != "no"
then break ; fi
done
fi
if test "$use_fft_asl" -ne 0
then
#check for asl in (/SX)/usr/lib
try_libdirs="/SX/usr/lib"
#search for initialization subroutine
echo $ECHO_N "Searching in Asl" $ECHO_C
for dir in none $try_libdirs
do
unset ac_cv_search_zfc3cl # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing zfc3cl" >&5
$as_echo_n "checking for library containing zfc3cl... " >&6; }
if ${ac_cv_search_zfc3cl+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call zfc3cl
end
_ACEOF
for ac_lib in '' asl; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_zfc3cl=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_zfc3cl+:} false; then :
break
fi
done
if ${ac_cv_search_zfc3cl+:} false; then :
else
ac_cv_search_zfc3cl=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_zfc3cl" >&5
$as_echo "$ac_cv_search_zfc3cl" >&6; }
ac_res=$ac_cv_search_zfc3cl
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1
asl_libs="$try_loption $LIBS"
try_dflags="$try_dflags $try_dflags_fft_asl"
fft_libs="$fft_libs $asl_libs"
fi
if test "$ac_cv_search_zfc3cl" != "no"
then break ; fi
done
fi
if test "$use_fft_para" -ne 0
then
try_dflags="$try_dflags $try_dflags_fft_para"
fi
;;
esac
fi
if test "$have_fft" -eq 0 && test "$use_openmp" -eq 0
then
# check for fftw v.3 (in several directories)
try_libdirs="/usr/local/lib"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_dfftw_execute_dft # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
CFLAGS="$test_cflags"
CPPFLAGS="$test_cppflags"
LDFLAGS="$c_ldflags $try_loption"
LIBS="$fft_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing dfftw_execute_dft" >&5
$as_echo_n "checking for library containing dfftw_execute_dft... " >&6; }
if ${ac_cv_search_dfftw_execute_dft+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call dfftw_execute_dft
end
_ACEOF
for ac_lib in '' fftw3; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lm $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_dfftw_execute_dft=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_dfftw_execute_dft+:} false; then :
break
fi
done
if ${ac_cv_search_dfftw_execute_dft+:} false; then :
else
ac_cv_search_dfftw_execute_dft=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_dfftw_execute_dft" >&5
$as_echo "$ac_cv_search_dfftw_execute_dft" >&6; }
ac_res=$ac_cv_search_dfftw_execute_dft
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_fft=1
fft_libs="$try_loption $LIBS"
fi
if test "$ac_cv_search_dfftw_execute_dft" != "no"
then
try_dflags="$try_dflags -D__FFTW3"
break
fi
done
fi
echo setting FFT_LIBS... $fft_libs
# if no valid FFT library was found, use the local copy
# (This happens also if OpenMP is enabled...)
if test "$have_fft" -eq 0
then
case "$arch" in
ppc64-bg | ppc64-bgq )
try_dflags="$try_dflags -D__LINUX_ESSL"
;;
* )
try_dflags="$try_dflags -D__FFTW"
;;
esac
fi
F77=$f90
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags"
# check for mass on aix
if test "$mass_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
case "$arch" in
aix | ppc64-bg )
# check for mass (in several directories)
try_libdirs="/opt/ibmcmp/xlmass/bg/7.3/bglib64 /opt/ibmcmp/xlmass/bg/4.4/bglib /cineca/lib /cineca/lib/mass"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_vexp # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing vexp" >&5
$as_echo_n "checking for library containing vexp... " >&6; }
if ${ac_cv_search_vexp+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call vexp
end
_ACEOF
for ac_lib in '' massvp4 massv; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmass $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_vexp=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_vexp+:} false; then :
break
fi
done
if ${ac_cv_search_vexp+:} false; then :
else
ac_cv_search_vexp=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_vexp" >&5
$as_echo "$ac_cv_search_vexp" >&6; }
ac_res=$ac_cv_search_vexp
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
fi
if test "$ac_cv_search_vexp" = "-lmassvp4" \
-o "$ac_cv_search_vexp" = "-lmassv"
then mass_libs="$try_loption $ac_cv_search_vexp -lmass"
fi
if test "$ac_cv_search_vexp" != "no" ; then break ; fi
done
;;
ppc64-bgq )
# check for mass (in several directories)
try_libdirs="/opt/ibmcmp/xlmass/bg/7.3/bglib64"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_vexp # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing vexp" >&5
$as_echo_n "checking for library containing vexp... " >&6; }
if ${ac_cv_search_vexp+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call vexp
end
_ACEOF
for ac_lib in '' massv; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmass_simd $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_vexp=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_vexp+:} false; then :
break
fi
done
if ${ac_cv_search_vexp+:} false; then :
else
ac_cv_search_vexp=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_vexp" >&5
$as_echo "$ac_cv_search_vexp" >&6; }
ac_res=$ac_cv_search_vexp
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
fi
if test "$ac_cv_search_vexp" = "-lmassv"
then mass_libs="$try_loption $ac_cv_search_vexp -lmass_simd"
fi
if test "$ac_cv_search_vexp" != "no" ; then break ; fi
done
;;
ppc64* )
# check for mass (in several directories)
try_libdirs="/usr/local/lib /opt/ibmcmp/xlmass/*/lib64"
try_libdirs="$libdirs $try_libdirs $ld_library_path"
for dir in none $try_libdirs
do
unset ac_cv_search_vexp # clear cached value
if test "$dir" = "none"
then
try_loption=
else
echo $ECHO_N "in $dir: " $ECHO_C
try_loption="-L$dir"
fi
FFLAGS="$test_fflags"
LDFLAGS="$test_ldflags $try_loption"
LIBS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing vexp" >&5
$as_echo_n "checking for library containing vexp... " >&6; }
if ${ac_cv_search_vexp+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call vexp
end
_ACEOF
for ac_lib in '' massvp4_64; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib -lmass_64 $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_vexp=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_vexp+:} false; then :
break
fi
done
if ${ac_cv_search_vexp+:} false; then :
else
ac_cv_search_vexp=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_vexp" >&5
$as_echo "$ac_cv_search_vexp" >&6; }
ac_res=$ac_cv_search_vexp
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
fi
if test "$ac_cv_search_vexp" = "-lmassvp4_64"
then mass_libs="$try_loption $ac_cv_search_vexp -lmass_64"
fi
if test "$ac_cv_search_vexp" != "no" ; then break ; fi
done
;;
esac
fi
if test "$mass_libs" != ""; then
try_dflags="$try_dflags -D__MASS"
if test "$arch" = "ppc64-bg"; then
# BlueGene wants this when mass libs are loaded, SP6 doesn't want this!
ldflags="$ldflags -Wl,--allow-multiple-definition"
fi
if test "$arch" = "ppc64-bgq"; then
# BlueGene wants this when mass libs are loaded, SP6 doesn't want this!
ldflags="$ldflags -Wl,--allow-multiple-definition"
fi
fi
echo setting MASS_LIBS... $mass_libs
# check for mpi
# some architectures require to link mpi libraries explicitly
F77=$mpif90 # use parallel compiler
if test "$mpi_libs" = ""
then
# check directories in LD_LIBRARY_PATH too
# (maybe they are already searched by default, but I'm not sure)
ld_library_path=`echo $LD_LIBRARY_PATH | sed 's/:/ /g'`
if test "$use_parallel" -ne 0
then
if test "$have_mpi" -eq 0
# check for mpi
then
unset ac_cv_search_mpi_init # clear cached value
LDFLAGS="$test_ldflags"
LIBS="$mpi_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing mpi_init" >&5
$as_echo_n "checking for library containing mpi_init... " >&6; }
if ${ac_cv_search_mpi_init+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call mpi_init
end
_ACEOF
for ac_lib in '' mpi; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_mpi_init=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_mpi_init+:} false; then :
break
fi
done
if ${ac_cv_search_mpi_init+:} false; then :
else
ac_cv_search_mpi_init=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_mpi_init" >&5
$as_echo "$ac_cv_search_mpi_init" >&6; }
ac_res=$ac_cv_search_mpi_init
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_mpi=1 mpi_libs="$LIBS"
fi
fi
fi
fi
echo setting MPI_LIBS... $mpi_libs
# final check on availability of parallel environment
parallel=0
for dummy in x # to allow simple 'break'
do
test "$use_parallel" -eq 0 && break
F77=$mpif90
LIBS="$mpi_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing mpi_init" >&5
$as_echo_n "checking for library containing mpi_init... " >&6; }
if ${ac_cv_search_mpi_init+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call mpi_init
end
_ACEOF
for ac_lib in '' ""; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_mpi_init=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_mpi_init+:} false; then :
break
fi
done
if ${ac_cv_search_mpi_init+:} false; then :
else
ac_cv_search_mpi_init=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_mpi_init" >&5
$as_echo "$ac_cv_search_mpi_init" >&6; }
ac_res=$ac_cv_search_mpi_init
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
parallel=1
try_dflags="$try_dflags -D__MPI -D__PARA"
fi
# look for scalapack if required
test "$parallel" -eq 0 && break
test "$with_scalapack" -eq 0 && break
if test "$scalapack_libs" = "" ; then
# no additional libraries needed
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing pdgemr2d" >&5
$as_echo_n "checking for library containing pdgemr2d... " >&6; }
if ${ac_cv_search_pdgemr2d+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call pdgemr2d
end
_ACEOF
for ac_lib in '' "" ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_pdgemr2d=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_pdgemr2d+:} false; then :
break
fi
done
if ${ac_cv_search_pdgemr2d+:} false; then :
else
ac_cv_search_pdgemr2d=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_pdgemr2d" >&5
$as_echo "$ac_cv_search_pdgemr2d" >&6; }
ac_res=$ac_cv_search_pdgemr2d
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
test "$have_scalapack" -eq 1 && break
# Intel MKL blacs&scalapack - Norbert Nemec 2010/08/20
#
# Carlo Cavazzoni writes
# If you want to use the version of scalapack distributed with MKL
# you should be careful about:
# 1) the size of the integer variable when calling MKL subroutine,
# QE (up to now) uses integer*4, so you should link version with
# the suffix: lp64 and NOT ilp64 .
# 2) you should link the appropriate blacs for your MPI library:
# INTEL MPI -> libmkl_blacs_intelmpi_lp64.a
# OpenMPI -> libmkl_blacs_openmpi_lp64.a
# SGI MPI -> libmkl_blacs_sgimpt_lp64.a
#
# if you are in doubt or if you have another version of MPI
# you can always build BLACS by yourself.
#
if test "$have_mkl" -eq 1
then
unset ac_cv_search_pdgemr2d # clear cached value
LIBS="-lmkl_blacs_lp64 $mpi_libs $blas_libs"
if test $with_scalapack -eq 1; then
scalapack_libs=-lmkl_blacs_openmpi_lp64
else
scalapack_libs=-lmkl_blacs_intelmpi_lp64
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing pdgemr2d" >&5
$as_echo_n "checking for library containing pdgemr2d... " >&6; }
if ${ac_cv_search_pdgemr2d+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call pdgemr2d
end
_ACEOF
for ac_lib in '' "mkl_scalapack_lp64" ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_pdgemr2d=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_pdgemr2d+:} false; then :
break
fi
done
if ${ac_cv_search_pdgemr2d+:} false; then :
else
ac_cv_search_pdgemr2d=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_pdgemr2d" >&5
$as_echo "$ac_cv_search_pdgemr2d" >&6; }
ac_res=$ac_cv_search_pdgemr2d
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
scalapack_libs="-lmkl_scalapack_lp64 $scalapack_libs"
fi
test "$have_scalapack" -eq 1 && break
fi
#
# sci libraries (e.g. cray xt)
unset ac_cv_search_pdgemr2d # clear cached value
scalapack_libs="-lsci"
LIBS="$mpi_libs $scalapack_libs"
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing pdgemr2d" >&5
$as_echo_n "checking for library containing pdgemr2d... " >&6; }
if ${ac_cv_search_pdgemr2d+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call pdgemr2d
end
_ACEOF
for ac_lib in '' "" ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_pdgemr2d=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_pdgemr2d+:} false; then :
break
fi
done
if ${ac_cv_search_pdgemr2d+:} false; then :
else
ac_cv_search_pdgemr2d=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_pdgemr2d" >&5
$as_echo "$ac_cv_search_pdgemr2d" >&6; }
ac_res=$ac_cv_search_pdgemr2d
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
test "$have_scalapack" -eq 1 && break
# scalapack (including blacs), no -L options
unset ac_cv_search_pdgemr2d # clear cached value
scalapack_libs="-lscalapack"
LIBS="$mpi_libs $scalapack_libs"
LDFLAGS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing pdgemr2d" >&5
$as_echo_n "checking for library containing pdgemr2d... " >&6; }
if ${ac_cv_search_pdgemr2d+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call pdgemr2d
end
_ACEOF
for ac_lib in '' "" ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_pdgemr2d=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_pdgemr2d+:} false; then :
break
fi
done
if ${ac_cv_search_pdgemr2d+:} false; then :
else
ac_cv_search_pdgemr2d=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_pdgemr2d" >&5
$as_echo "$ac_cv_search_pdgemr2d" >&6; }
ac_res=$ac_cv_search_pdgemr2d
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
test "$have_scalapack" -eq 1 && break
# scalapack + blacs, no -L options
unset ac_cv_search_pdgemr2d # clear cached value
blacs_libs="-lblacs -lblacsF77init -lblacs"
scalapack_libs="-lscalapack $blacs_libs"
LIBS="$mpi_libs $scalapack_libs"
LDFLAGS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing pdgemr2d" >&5
$as_echo_n "checking for library containing pdgemr2d... " >&6; }
if ${ac_cv_search_pdgemr2d+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call pdgemr2d
end
_ACEOF
for ac_lib in '' "" ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_pdgemr2d=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_pdgemr2d+:} false; then :
break
fi
done
if ${ac_cv_search_pdgemr2d+:} false; then :
else
ac_cv_search_pdgemr2d=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_pdgemr2d" >&5
$as_echo "$ac_cv_search_pdgemr2d" >&6; }
ac_res=$ac_cv_search_pdgemr2d
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
test "$have_scalapack" -eq 1 && break
# scalapack + blacs with -L options
unset ac_cv_search_pdgemr2d # clear cached value
if test "$scalapack_dir" = ""; then scalapack_dir="/bgsys/local/scalapack/lib"; fi
if test "$blacs_dir" = ""; then blacs_dir="/bgsys/local/blacs/lib"; fi
blacs_libs="-L$blacs_dir -lblacs -lblacsF77init -lblacs"
scalapack_libs="-L$scalapack_dir -lscalapack $blacs_libs"
LIBS="$mpi_libs $scalapack_libs"
LDFLAGS=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for library containing pdgemr2d" >&5
$as_echo_n "checking for library containing pdgemr2d... " >&6; }
if ${ac_cv_search_pdgemr2d+:} false; then :
$as_echo_n "(cached) " >&6
else
ac_func_search_save_LIBS=$LIBS
cat > conftest.$ac_ext <<_ACEOF
program main
call pdgemr2d
end
_ACEOF
for ac_lib in '' "" ; do
if test -z "$ac_lib"; then
ac_res="none required"
else
ac_res=-l$ac_lib
LIBS="-l$ac_lib $ac_func_search_save_LIBS"
fi
if ac_fn_f77_try_link "$LINENO"; then :
ac_cv_search_pdgemr2d=$ac_res
fi
rm -f core conftest.err conftest.$ac_objext \
conftest$ac_exeext
if ${ac_cv_search_pdgemr2d+:} false; then :
break
fi
done
if ${ac_cv_search_pdgemr2d+:} false; then :
else
ac_cv_search_pdgemr2d=no
fi
rm conftest.$ac_ext
LIBS=$ac_func_search_save_LIBS
fi
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_search_pdgemr2d" >&5
$as_echo "$ac_cv_search_pdgemr2d" >&6; }
ac_res=$ac_cv_search_pdgemr2d
if test "$ac_res" != no; then :
test "$ac_res" = "none required" || LIBS="$ac_res $LIBS"
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
else
# scalapack provided in SCALAPACK_LIBS - not checked!
have_scalapack=1
try_dflags="$try_dflags -D__SCALAPACK"
fi
done
# ELPA iff SCALAPACK
elpa_libs_switch="disabled"
if test "$with_elpa" -eq 2 && test "$have_scalapack" -eq 1; then
scalapack_libs="-L$with_elpa_path/lib -lelpa $scalapack_libs"
# ELPA includes for FORTRAN, works with 2013.08
try_iflags="$try_iflags -I$with_elpa_path/include -I$with_elpa_path/include/elpa/modules "
try_dflags="$try_dflags -D__ELPA"
fi
if test "$with_elpa" -eq 1 && test "$have_scalapack" -eq 1; then
scalapack_libs="\$(TOPDIR)/ELPA/libelpa.a $scalapack_libs"
try_dflags="$try_dflags -D__ELPA"
elpa_libs_switch="enabled"
fi
echo setting SCALAPACK_LIBS... $scalapack_libs
# preprocessing flag for openmp (experimental)
if test "$use_openmp" -eq 1 ; then try_dflags="$try_dflags -D__OPENMP" ; fi
# preprocessing flag for signal trapping (experimental)
if test "$use_signals" -eq 1 ; then try_dflags="$try_dflags -D__TRAP_SIGUSR1" ; fi
#OBM - This is yet another variable for internal copy of BLAS/LAPACK
if test "$extlib_flags" = "" ; then
case "$arch" in
ppc64 )
extlib_flags="-q64 -qthreaded"
echo setting extlib_flags ... $extlib_flags
;;
esac
fi
##
if test "$dflags" = "" ; then dflags="$try_dflags" ; fi
echo setting DFLAGS... $dflags
if test "$iflags" = "" ; then iflags="$try_iflags" ; fi
echo setting IFLAGS... $iflags
# xlf compilers (AIX and powerpc) want comma-separated -D directives
if test "$xlf_flags" -ne 0
then
fdflags="`echo $dflags | sed 's/ */,/g'`"
else
fdflags="\$(DFLAGS)"
fi
echo setting FDFLAGS... $fdflags
if test "$ranlib" != "echo"
then
# Extract the first word of "ranlib", so it can be a program name with args.
set dummy ranlib; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_ranlib+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$ranlib"; then
ac_cv_prog_ranlib="$ranlib" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_ranlib="ranlib"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
test -z "$ac_cv_prog_ranlib" && ac_cv_prog_ranlib="echo"
fi
fi
ranlib=$ac_cv_prog_ranlib
if test -n "$ranlib"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $ranlib" >&5
$as_echo "$ranlib" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
fi
# MacOs workaround for ranlib
if test "$arch" = "mac686"; then
if test "$ranlib" = "ranlib"; then
ranlib="ranlib -c"
fi
fi
echo setting RANLIB... $ranlib
# check if wget or curl work
# Extract the first word of "wget", so it can be a program name with args.
set dummy wget; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_wget+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$wget"; then
ac_cv_prog_wget="$wget" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_wget="wget -O"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
wget=$ac_cv_prog_wget
if test -n "$wget"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $wget" >&5
$as_echo "$wget" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
if test "$wget" = ""; then
# Extract the first word of "curl", so it can be a program name with args.
set dummy curl; ac_word=$2
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5
$as_echo_n "checking for $ac_word... " >&6; }
if ${ac_cv_prog_wget+:} false; then :
$as_echo_n "(cached) " >&6
else
if test -n "$wget"; then
ac_cv_prog_wget="$wget" # Let the user override the test.
else
as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
for ac_exec_ext in '' $ac_executable_extensions; do
if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then
ac_cv_prog_wget="curl -o"
$as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5
break 2
fi
done
done
IFS=$as_save_IFS
fi
fi
wget=$ac_cv_prog_wget
if test -n "$wget"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: $wget" >&5
$as_echo "$wget" >&6; }
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
$as_echo "no" >&6; }
fi
fi
echo setting WGET... $wget
# configure output messages
blas_line="BLAS_LIBS=$blas_libs"
if test "$have_scalapack" -eq 1; then
scalapack_line="SCALAPACK_LIBS=$scalapack_libs"
else
scalapack_libs=""
scalapack_line="@delete@"
fi
lapack_line="LAPACK_LIBS=$lapack_libs"
fft_line="FFT_LIBS=$fft_libs"
if test "$mpi_libs" != "" ; then
mpi_line="MPI_LIBS=$mpi_libs"
else
mpi_line="@delete@"
fi
if test "$mass_libs" != "" ; then
mass_line="MASS_LIBS=$mass_libs"
else
mass_line="@delete@"
fi
if test "$use_parallel" -ne 0
then
if test "$parallel" -ne 0
then
parallel_report="Parallel environment detected successfully.\\
Configured for compilation of parallel executables."
else
parallel_report="Parallel environment not detected \
\(is this a parallel machine?\).\\
Configured for compilation of serial executables."
fi
else
parallel_report="Configured for compilation of serial executables."
fi
# export settings to generated files
ac_config_headers="$ac_config_headers include/c_defs.h:include/c_defs.h.in"
ac_config_files="$ac_config_files make.sys"
ac_config_files="$ac_config_files configure.msg"
ac_config_files="$ac_config_files install/make_wannier90.sys"
ac_config_files="$ac_config_files install/make_blas.inc"
ac_config_files="$ac_config_files install/make_lapack.inc"
cat >confcache <<\_ACEOF
# This file is a shell script that caches the results of configure
# tests run on this system so they can be shared between configure
# scripts and configure runs, see configure's option --config-cache.
# It is not useful on other systems. If it contains results you don't
# want to keep, you may remove or edit it.
#
# config.status only pays attention to the cache file if you give it
# the --recheck option to rerun configure.
#
# `ac_cv_env_foo' variables (set or unset) will be overridden when
# loading this file, other *unset* `ac_cv_foo' will be assigned the
# following values.
_ACEOF
# The following way of writing the cache mishandles newlines in values,
# but we know of no workaround that is simple, portable, and efficient.
# So, we kill variables containing newlines.
# Ultrix sh set writes to stderr and can't be redirected directly,
# and sets the high bit in the cache file unless we assign to the vars.
(
for ac_var in `(set) 2>&1 | sed -n 's/^\([a-zA-Z_][a-zA-Z0-9_]*\)=.*/\1/p'`; do
eval ac_val=\$$ac_var
case $ac_val in #(
*${as_nl}*)
case $ac_var in #(
*_cv_*) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: cache variable $ac_var contains a newline" >&5
$as_echo "$as_me: WARNING: cache variable $ac_var contains a newline" >&2;} ;;
esac
case $ac_var in #(
_ | IFS | as_nl) ;; #(
BASH_ARGV | BASH_SOURCE) eval $ac_var= ;; #(
*) { eval $ac_var=; unset $ac_var;} ;;
esac ;;
esac
done
(set) 2>&1 |
case $as_nl`(ac_space=' '; set) 2>&1` in #(
*${as_nl}ac_space=\ *)
# `set' does not quote correctly, so add quotes: double-quote
# substitution turns \\\\ into \\, and sed turns \\ into \.
sed -n \
"s/'/'\\\\''/g;
s/^\\([_$as_cr_alnum]*_cv_[_$as_cr_alnum]*\\)=\\(.*\\)/\\1='\\2'/p"
;; #(
*)
# `set' quotes correctly as required by POSIX, so do not add quotes.
sed -n "/^[_$as_cr_alnum]*_cv_[_$as_cr_alnum]*=/p"
;;
esac |
sort
) |
sed '
/^ac_cv_env_/b end
t clear
:clear
s/^\([^=]*\)=\(.*[{}].*\)$/test "${\1+set}" = set || &/
t end
s/^\([^=]*\)=\(.*\)$/\1=${\1=\2}/
:end' >>confcache
if diff "$cache_file" confcache >/dev/null 2>&1; then :; else
if test -w "$cache_file"; then
if test "x$cache_file" != "x/dev/null"; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: updating cache $cache_file" >&5
$as_echo "$as_me: updating cache $cache_file" >&6;}
if test ! -f "$cache_file" || test -h "$cache_file"; then
cat confcache >"$cache_file"
else
case $cache_file in #(
*/* | ?:*)
mv -f confcache "$cache_file"$$ &&
mv -f "$cache_file"$$ "$cache_file" ;; #(
*)
mv -f confcache "$cache_file" ;;
esac
fi
fi
else
{ $as_echo "$as_me:${as_lineno-$LINENO}: not updating unwritable cache $cache_file" >&5
$as_echo "$as_me: not updating unwritable cache $cache_file" >&6;}
fi
fi
rm -f confcache
test "x$prefix" = xNONE && prefix=$ac_default_prefix
# Let make expand exec_prefix.
test "x$exec_prefix" = xNONE && exec_prefix='${prefix}'
DEFS=-DHAVE_CONFIG_H
ac_libobjs=
ac_ltlibobjs=
U=
for ac_i in : $LIBOBJS; do test "x$ac_i" = x: && continue
# 1. Remove the extension, and $U if already installed.
ac_script='s/\$U\././;s/\.o$//;s/\.obj$//'
ac_i=`$as_echo "$ac_i" | sed "$ac_script"`
# 2. Prepend LIBOBJDIR. When used with automake>=1.10 LIBOBJDIR
# will be set to the directory where LIBOBJS objects are built.
as_fn_append ac_libobjs " \${LIBOBJDIR}$ac_i\$U.$ac_objext"
as_fn_append ac_ltlibobjs " \${LIBOBJDIR}$ac_i"'$U.lo'
done
LIBOBJS=$ac_libobjs
LTLIBOBJS=$ac_ltlibobjs
: "${CONFIG_STATUS=./config.status}"
ac_write_fail=0
ac_clean_files_save=$ac_clean_files
ac_clean_files="$ac_clean_files $CONFIG_STATUS"
{ $as_echo "$as_me:${as_lineno-$LINENO}: creating $CONFIG_STATUS" >&5
$as_echo "$as_me: creating $CONFIG_STATUS" >&6;}
as_write_fail=0
cat >$CONFIG_STATUS <<_ASEOF || as_write_fail=1
#! $SHELL
# Generated by $as_me.
# Run this file to recreate the current configuration.
# Compiler output produced by configure, useful for debugging
# configure, is in config.log if it exists.
debug=false
ac_cs_recheck=false
ac_cs_silent=false
SHELL=\${CONFIG_SHELL-$SHELL}
export SHELL
_ASEOF
cat >>$CONFIG_STATUS <<\_ASEOF || as_write_fail=1
## -------------------- ##
## M4sh Initialization. ##
## -------------------- ##
# Be more Bourne compatible
DUALCASE=1; export DUALCASE # for MKS sh
if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then :
emulate sh
NULLCMD=:
# Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which
# is contrary to our usage. Disable this feature.
alias -g '${1+"$@"}'='"$@"'
setopt NO_GLOB_SUBST
else
case `(set -o) 2>/dev/null` in #(
*posix*) :
set -o posix ;; #(
*) :
;;
esac
fi
as_nl='
'
export as_nl
# Printing a long string crashes Solaris 7 /usr/bin/printf.
as_echo='\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\'
as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo
as_echo=$as_echo$as_echo$as_echo$as_echo$as_echo$as_echo
# Prefer a ksh shell builtin over an external printf program on Solaris,
# but without wasting forks for bash or zsh.
if test -z "$BASH_VERSION$ZSH_VERSION" \
&& (test "X`print -r -- $as_echo`" = "X$as_echo") 2>/dev/null; then
as_echo='print -r --'
as_echo_n='print -rn --'
elif (test "X`printf %s $as_echo`" = "X$as_echo") 2>/dev/null; then
as_echo='printf %s\n'
as_echo_n='printf %s'
else
if test "X`(/usr/ucb/echo -n -n $as_echo) 2>/dev/null`" = "X-n $as_echo"; then
as_echo_body='eval /usr/ucb/echo -n "$1$as_nl"'
as_echo_n='/usr/ucb/echo -n'
else
as_echo_body='eval expr "X$1" : "X\\(.*\\)"'
as_echo_n_body='eval
arg=$1;
case $arg in #(
*"$as_nl"*)
expr "X$arg" : "X\\(.*\\)$as_nl";
arg=`expr "X$arg" : ".*$as_nl\\(.*\\)"`;;
esac;
expr "X$arg" : "X\\(.*\\)" | tr -d "$as_nl"
'
export as_echo_n_body
as_echo_n='sh -c $as_echo_n_body as_echo'
fi
export as_echo_body
as_echo='sh -c $as_echo_body as_echo'
fi
# The user is always right.
if test "${PATH_SEPARATOR+set}" != set; then
PATH_SEPARATOR=:
(PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && {
(PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 ||
PATH_SEPARATOR=';'
}
fi
# IFS
# We need space, tab and new line, in precisely that order. Quoting is
# there to prevent editors from complaining about space-tab.
# (If _AS_PATH_WALK were called with IFS unset, it would disable word
# splitting by setting IFS to empty value.)
IFS=" "" $as_nl"
# Find who we are. Look in the path if we contain no directory separator.
as_myself=
case $0 in #((
*[\\/]* ) as_myself=$0 ;;
*) as_save_IFS=$IFS; IFS=$PATH_SEPARATOR
for as_dir in $PATH
do
IFS=$as_save_IFS
test -z "$as_dir" && as_dir=.
test -r "$as_dir/$0" && as_myself=$as_dir/$0 && break
done
IFS=$as_save_IFS
;;
esac
# We did not find ourselves, most probably we were run as `sh COMMAND'
# in which case we are not to be found in the path.
if test "x$as_myself" = x; then
as_myself=$0
fi
if test ! -f "$as_myself"; then
$as_echo "$as_myself: error: cannot find myself; rerun with an absolute file name" >&2
exit 1
fi
# Unset variables that we do not need and which cause bugs (e.g. in
# pre-3.0 UWIN ksh). But do not cause bugs in bash 2.01; the "|| exit 1"
# suppresses any "Segmentation fault" message there. '((' could
# trigger a bug in pdksh 5.2.14.
for as_var in BASH_ENV ENV MAIL MAILPATH
do eval test x\${$as_var+set} = xset \
&& ( (unset $as_var) || exit 1) >/dev/null 2>&1 && unset $as_var || :
done
PS1='$ '
PS2='> '
PS4='+ '
# NLS nuisances.
LC_ALL=C
export LC_ALL
LANGUAGE=C
export LANGUAGE
# CDPATH.
(unset CDPATH) >/dev/null 2>&1 && unset CDPATH
# as_fn_error STATUS ERROR [LINENO LOG_FD]
# ----------------------------------------
# Output "`basename $0`: error: ERROR" to stderr. If LINENO and LOG_FD are
# provided, also output the error to LOG_FD, referencing LINENO. Then exit the
# script with STATUS, using 1 if that was 0.
as_fn_error ()
{
as_status=$1; test $as_status -eq 0 && as_status=1
if test "$4"; then
as_lineno=${as_lineno-"$3"} as_lineno_stack=as_lineno_stack=$as_lineno_stack
$as_echo "$as_me:${as_lineno-$LINENO}: error: $2" >&$4
fi
$as_echo "$as_me: error: $2" >&2
as_fn_exit $as_status
} # as_fn_error
# as_fn_set_status STATUS
# -----------------------
# Set $? to STATUS, without forking.
as_fn_set_status ()
{
return $1
} # as_fn_set_status
# as_fn_exit STATUS
# -----------------
# Exit the shell with STATUS, even in a "trap 0" or "set -e" context.
as_fn_exit ()
{
set +e
as_fn_set_status $1
exit $1
} # as_fn_exit
# as_fn_unset VAR
# ---------------
# Portably unset VAR.
as_fn_unset ()
{
{ eval $1=; unset $1;}
}
as_unset=as_fn_unset
# as_fn_append VAR VALUE
# ----------------------
# Append the text in VALUE to the end of the definition contained in VAR. Take
# advantage of any shell optimizations that allow amortized linear growth over
# repeated appends, instead of the typical quadratic growth present in naive
# implementations.
if (eval "as_var=1; as_var+=2; test x\$as_var = x12") 2>/dev/null; then :
eval 'as_fn_append ()
{
eval $1+=\$2
}'
else
as_fn_append ()
{
eval $1=\$$1\$2
}
fi # as_fn_append
# as_fn_arith ARG...
# ------------------
# Perform arithmetic evaluation on the ARGs, and store the result in the
# global $as_val. Take advantage of shells that can avoid forks. The arguments
# must be portable across $(()) and expr.
if (eval "test \$(( 1 + 1 )) = 2") 2>/dev/null; then :
eval 'as_fn_arith ()
{
as_val=$(( $* ))
}'
else
as_fn_arith ()
{
as_val=`expr "$@" || test $? -eq 1`
}
fi # as_fn_arith
if expr a : '\(a\)' >/dev/null 2>&1 &&
test "X`expr 00001 : '.*\(...\)'`" = X001; then
as_expr=expr
else
as_expr=false
fi
if (basename -- /) >/dev/null 2>&1 && test "X`basename -- / 2>&1`" = "X/"; then
as_basename=basename
else
as_basename=false
fi
if (as_dir=`dirname -- /` && test "X$as_dir" = X/) >/dev/null 2>&1; then
as_dirname=dirname
else
as_dirname=false
fi
as_me=`$as_basename -- "$0" ||
$as_expr X/"$0" : '.*/\([^/][^/]*\)/*$' \| \
X"$0" : 'X\(//\)$' \| \
X"$0" : 'X\(/\)' \| . 2>/dev/null ||
$as_echo X/"$0" |
sed '/^.*\/\([^/][^/]*\)\/*$/{
s//\1/
q
}
/^X\/\(\/\/\)$/{
s//\1/
q
}
/^X\/\(\/\).*/{
s//\1/
q
}
s/.*/./; q'`
# Avoid depending upon Character Ranges.
as_cr_letters='abcdefghijklmnopqrstuvwxyz'
as_cr_LETTERS='ABCDEFGHIJKLMNOPQRSTUVWXYZ'
as_cr_Letters=$as_cr_letters$as_cr_LETTERS
as_cr_digits='0123456789'
as_cr_alnum=$as_cr_Letters$as_cr_digits
ECHO_C= ECHO_N= ECHO_T=
case `echo -n x` in #(((((
-n*)
case `echo 'xy\c'` in
*c*) ECHO_T=' ';; # ECHO_T is single tab character.
xy) ECHO_C='\c';;
*) echo `echo ksh88 bug on AIX 6.1` > /dev/null
ECHO_T=' ';;
esac;;
*)
ECHO_N='-n';;
esac
rm -f conf$$ conf$$.exe conf$$.file
if test -d conf$$.dir; then
rm -f conf$$.dir/conf$$.file
else
rm -f conf$$.dir
mkdir conf$$.dir 2>/dev/null
fi
if (echo >conf$$.file) 2>/dev/null; then
if ln -s conf$$.file conf$$ 2>/dev/null; then
as_ln_s='ln -s'
# ... but there are two gotchas:
# 1) On MSYS, both `ln -s file dir' and `ln file dir' fail.
# 2) DJGPP < 2.04 has no symlinks; `ln -s' creates a wrapper executable.
# In both cases, we have to default to `cp -pR'.
ln -s conf$$.file conf$$.dir 2>/dev/null && test ! -f conf$$.exe ||
as_ln_s='cp -pR'
elif ln conf$$.file conf$$ 2>/dev/null; then
as_ln_s=ln
else
as_ln_s='cp -pR'
fi
else
as_ln_s='cp -pR'
fi
rm -f conf$$ conf$$.exe conf$$.dir/conf$$.file conf$$.file
rmdir conf$$.dir 2>/dev/null
# as_fn_mkdir_p
# -------------
# Create "$as_dir" as a directory, including parents if necessary.
as_fn_mkdir_p ()
{
case $as_dir in #(
-*) as_dir=./$as_dir;;
esac
test -d "$as_dir" || eval $as_mkdir_p || {
as_dirs=
while :; do
case $as_dir in #(
*\'*) as_qdir=`$as_echo "$as_dir" | sed "s/'/'\\\\\\\\''/g"`;; #'(
*) as_qdir=$as_dir;;
esac
as_dirs="'$as_qdir' $as_dirs"
as_dir=`$as_dirname -- "$as_dir" ||
$as_expr X"$as_dir" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
X"$as_dir" : 'X\(//\)[^/]' \| \
X"$as_dir" : 'X\(//\)$' \| \
X"$as_dir" : 'X\(/\)' \| . 2>/dev/null ||
$as_echo X"$as_dir" |
sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{
s//\1/
q
}
/^X\(\/\/\)[^/].*/{
s//\1/
q
}
/^X\(\/\/\)$/{
s//\1/
q
}
/^X\(\/\).*/{
s//\1/
q
}
s/.*/./; q'`
test -d "$as_dir" && break
done
test -z "$as_dirs" || eval "mkdir $as_dirs"
} || test -d "$as_dir" || as_fn_error $? "cannot create directory $as_dir"
} # as_fn_mkdir_p
if mkdir -p . 2>/dev/null; then
as_mkdir_p='mkdir -p "$as_dir"'
else
test -d ./-p && rmdir ./-p
as_mkdir_p=false
fi
# as_fn_executable_p FILE
# -----------------------
# Test if FILE is an executable regular file.
as_fn_executable_p ()
{
test -f "$1" && test -x "$1"
} # as_fn_executable_p
as_test_x='test -x'
as_executable_p=as_fn_executable_p
# Sed expression to map a string onto a valid CPP name.
as_tr_cpp="eval sed 'y%*$as_cr_letters%P$as_cr_LETTERS%;s%[^_$as_cr_alnum]%_%g'"
# Sed expression to map a string onto a valid variable name.
as_tr_sh="eval sed 'y%*+%pp%;s%[^_$as_cr_alnum]%_%g'"
exec 6>&1
## ----------------------------------- ##
## Main body of $CONFIG_STATUS script. ##
## ----------------------------------- ##
_ASEOF
test $as_write_fail = 0 && chmod +x $CONFIG_STATUS || ac_write_fail=1
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
# Save the log message, to keep $0 and so on meaningful, and to
# report actual input values of CONFIG_FILES etc. instead of their
# values after options handling.
ac_log="
This file was extended by ESPRESSO $as_me 5.1.svn, which was
generated by GNU Autoconf 2.69. Invocation command line was
CONFIG_FILES = $CONFIG_FILES
CONFIG_HEADERS = $CONFIG_HEADERS
CONFIG_LINKS = $CONFIG_LINKS
CONFIG_COMMANDS = $CONFIG_COMMANDS
$ $0 $@
on `(hostname || uname -n) 2>/dev/null | sed 1q`
"
_ACEOF
case $ac_config_files in *"
"*) set x $ac_config_files; shift; ac_config_files=$*;;
esac
case $ac_config_headers in *"
"*) set x $ac_config_headers; shift; ac_config_headers=$*;;
esac
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
# Files that config.status was made for.
config_files="$ac_config_files"
config_headers="$ac_config_headers"
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
ac_cs_usage="\
\`$as_me' instantiates files and other configuration actions
from templates according to the current configuration. Unless the files
and actions are specified as TAGs, all are instantiated by default.
Usage: $0 [OPTION]... [TAG]...
-h, --help print this help, then exit
-V, --version print version number and configuration settings, then exit
--config print configuration, then exit
-q, --quiet, --silent
do not print progress messages
-d, --debug don't remove temporary files
--recheck update $as_me by reconfiguring in the same conditions
--file=FILE[:TEMPLATE]
instantiate the configuration file FILE
--header=FILE[:TEMPLATE]
instantiate the configuration header FILE
Configuration files:
$config_files
Configuration headers:
$config_headers
Report bugs to the package provider."
_ACEOF
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
ac_cs_config="`$as_echo "$ac_configure_args" | sed 's/^ //; s/[\\""\`\$]/\\\\&/g'`"
ac_cs_version="\\
ESPRESSO config.status 5.1.svn
configured by $0, generated by GNU Autoconf 2.69,
with options \\"\$ac_cs_config\\"
Copyright (C) 2012 Free Software Foundation, Inc.
This config.status script is free software; the Free Software Foundation
gives unlimited permission to copy, distribute and modify it."
ac_pwd='$ac_pwd'
srcdir='$srcdir'
test -n "\$AWK" || AWK=awk
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
# The default lists apply if the user does not specify any file.
ac_need_defaults=:
while test $# != 0
do
case $1 in
--*=?*)
ac_option=`expr "X$1" : 'X\([^=]*\)='`
ac_optarg=`expr "X$1" : 'X[^=]*=\(.*\)'`
ac_shift=:
;;
--*=)
ac_option=`expr "X$1" : 'X\([^=]*\)='`
ac_optarg=
ac_shift=:
;;
*)
ac_option=$1
ac_optarg=$2
ac_shift=shift
;;
esac
case $ac_option in
# Handling of the options.
-recheck | --recheck | --rechec | --reche | --rech | --rec | --re | --r)
ac_cs_recheck=: ;;
--version | --versio | --versi | --vers | --ver | --ve | --v | -V )
$as_echo "$ac_cs_version"; exit ;;
--config | --confi | --conf | --con | --co | --c )
$as_echo "$ac_cs_config"; exit ;;
--debug | --debu | --deb | --de | --d | -d )
debug=: ;;
--file | --fil | --fi | --f )
$ac_shift
case $ac_optarg in
*\'*) ac_optarg=`$as_echo "$ac_optarg" | sed "s/'/'\\\\\\\\''/g"` ;;
'') as_fn_error $? "missing file argument" ;;
esac
as_fn_append CONFIG_FILES " '$ac_optarg'"
ac_need_defaults=false;;
--header | --heade | --head | --hea )
$ac_shift
case $ac_optarg in
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as_fn_append CONFIG_HEADERS " '$ac_optarg'"
ac_need_defaults=false;;
--he | --h)
# Conflict between --help and --header
as_fn_error $? "ambiguous option: \`$1'
Try \`$0 --help' for more information.";;
--help | --hel | -h )
$as_echo "$ac_cs_usage"; exit ;;
-q | -quiet | --quiet | --quie | --qui | --qu | --q \
| -silent | --silent | --silen | --sile | --sil | --si | --s)
ac_cs_silent=: ;;
# This is an error.
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*) as_fn_append ac_config_targets " $1"
ac_need_defaults=false ;;
esac
shift
done
ac_configure_extra_args=
if $ac_cs_silent; then
exec 6>/dev/null
ac_configure_extra_args="$ac_configure_extra_args --silent"
fi
_ACEOF
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
if \$ac_cs_recheck; then
set X $SHELL '$0' $ac_configure_args \$ac_configure_extra_args --no-create --no-recursion
shift
\$as_echo "running CONFIG_SHELL=$SHELL \$*" >&6
CONFIG_SHELL='$SHELL'
export CONFIG_SHELL
exec "\$@"
fi
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
exec 5>>config.log
{
echo
sed 'h;s/./-/g;s/^.../## /;s/...$/ ##/;p;x;p;x' <<_ASBOX
## Running $as_me. ##
_ASBOX
$as_echo "$ac_log"
} >&5
_ACEOF
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
# Handling of arguments.
for ac_config_target in $ac_config_targets
do
case $ac_config_target in
"include/fft_defs.h") CONFIG_FILES="$CONFIG_FILES include/fft_defs.h:include/fft_defs.h.in" ;;
"include/c_defs.h") CONFIG_HEADERS="$CONFIG_HEADERS include/c_defs.h:include/c_defs.h.in" ;;
"make.sys") CONFIG_FILES="$CONFIG_FILES make.sys" ;;
"configure.msg") CONFIG_FILES="$CONFIG_FILES configure.msg" ;;
"install/make_wannier90.sys") CONFIG_FILES="$CONFIG_FILES install/make_wannier90.sys" ;;
"install/make_blas.inc") CONFIG_FILES="$CONFIG_FILES install/make_blas.inc" ;;
"install/make_lapack.inc") CONFIG_FILES="$CONFIG_FILES install/make_lapack.inc" ;;
*) as_fn_error $? "invalid argument: \`$ac_config_target'" "$LINENO" 5;;
esac
done
# If the user did not use the arguments to specify the items to instantiate,
# then the envvar interface is used. Set only those that are not.
# We use the long form for the default assignment because of an extremely
# bizarre bug on SunOS 4.1.3.
if $ac_need_defaults; then
test "${CONFIG_FILES+set}" = set || CONFIG_FILES=$config_files
test "${CONFIG_HEADERS+set}" = set || CONFIG_HEADERS=$config_headers
fi
# Have a temporary directory for convenience. Make it in the build tree
# simply because there is no reason against having it here, and in addition,
# creating and moving files from /tmp can sometimes cause problems.
# Hook for its removal unless debugging.
# Note that there is a small window in which the directory will not be cleaned:
# after its creation but before its name has been assigned to `$tmp'.
$debug ||
{
tmp= ac_tmp=
trap 'exit_status=$?
: "${ac_tmp:=$tmp}"
{ test ! -d "$ac_tmp" || rm -fr "$ac_tmp"; } && exit $exit_status
' 0
trap 'as_fn_exit 1' 1 2 13 15
}
# Create a (secure) tmp directory for tmp files.
{
tmp=`(umask 077 && mktemp -d "./confXXXXXX") 2>/dev/null` &&
test -d "$tmp"
} ||
{
tmp=./conf$$-$RANDOM
(umask 077 && mkdir "$tmp")
} || as_fn_error $? "cannot create a temporary directory in ." "$LINENO" 5
ac_tmp=$tmp
# Set up the scripts for CONFIG_FILES section.
# No need to generate them if there are no CONFIG_FILES.
# This happens for instance with `./config.status config.h'.
if test -n "$CONFIG_FILES"; then
ac_cr=`echo X | tr X '\015'`
# On cygwin, bash can eat \r inside `` if the user requested igncr.
# But we know of no other shell where ac_cr would be empty at this
# point, so we can use a bashism as a fallback.
if test "x$ac_cr" = x; then
eval ac_cr=\$\'\\r\'
fi
ac_cs_awk_cr=`$AWK 'BEGIN { print "a\rb" }' /dev/null`
if test "$ac_cs_awk_cr" = "a${ac_cr}b"; then
ac_cs_awk_cr='\\r'
else
ac_cs_awk_cr=$ac_cr
fi
echo 'BEGIN {' >"$ac_tmp/subs1.awk" &&
_ACEOF
{
echo "cat >conf$$subs.awk <<_ACEOF" &&
echo "$ac_subst_vars" | sed 's/.*/&!$&$ac_delim/' &&
echo "_ACEOF"
} >conf$$subs.sh ||
as_fn_error $? "could not make $CONFIG_STATUS" "$LINENO" 5
ac_delim_num=`echo "$ac_subst_vars" | grep -c '^'`
ac_delim='%!_!# '
for ac_last_try in false false false false false :; do
. ./conf$$subs.sh ||
as_fn_error $? "could not make $CONFIG_STATUS" "$LINENO" 5
ac_delim_n=`sed -n "s/.*$ac_delim\$/X/p" conf$$subs.awk | grep -c X`
if test $ac_delim_n = $ac_delim_num; then
break
elif $ac_last_try; then
as_fn_error $? "could not make $CONFIG_STATUS" "$LINENO" 5
else
ac_delim="$ac_delim!$ac_delim _$ac_delim!! "
fi
done
rm -f conf$$subs.sh
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
cat >>"\$ac_tmp/subs1.awk" <<\\_ACAWK &&
_ACEOF
sed -n '
h
s/^/S["/; s/!.*/"]=/
p
g
s/^[^!]*!//
:repl
t repl
s/'"$ac_delim"'$//
t delim
:nl
h
s/\(.\{148\}\)..*/\1/
t more1
s/["\\]/\\&/g; s/^/"/; s/$/\\n"\\/
p
n
b repl
:more1
s/["\\]/\\&/g; s/^/"/; s/$/"\\/
p
g
s/.\{148\}//
t nl
:delim
h
s/\(.\{148\}\)..*/\1/
t more2
s/["\\]/\\&/g; s/^/"/; s/$/"/
p
b
:more2
s/["\\]/\\&/g; s/^/"/; s/$/"\\/
p
g
s/.\{148\}//
t delim
' >$CONFIG_STATUS || ac_write_fail=1
rm -f conf$$subs.awk
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
_ACAWK
cat >>"\$ac_tmp/subs1.awk" <<_ACAWK &&
for (key in S) S_is_set[key] = 1
FS = ""
}
{
line = $ 0
nfields = split(line, field, "@")
substed = 0
len = length(field[1])
for (i = 2; i < nfields; i++) {
key = field[i]
keylen = length(key)
if (S_is_set[key]) {
value = S[key]
line = substr(line, 1, len) "" value "" substr(line, len + keylen + 3)
len += length(value) + length(field[++i])
substed = 1
} else
len += 1 + keylen
}
print line
}
_ACAWK
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
if sed "s/$ac_cr//" < /dev/null > /dev/null 2>&1; then
sed "s/$ac_cr\$//; s/$ac_cr/$ac_cs_awk_cr/g"
else
cat
fi < "$ac_tmp/subs1.awk" > "$ac_tmp/subs.awk" \
|| as_fn_error $? "could not setup config files machinery" "$LINENO" 5
_ACEOF
# VPATH may cause trouble with some makes, so we remove sole $(srcdir),
# ${srcdir} and @srcdir@ entries from VPATH if srcdir is ".", strip leading and
# trailing colons and then remove the whole line if VPATH becomes empty
# (actually we leave an empty line to preserve line numbers).
if test "x$srcdir" = x.; then
ac_vpsub='/^[ ]*VPATH[ ]*=[ ]*/{
h
s///
s/^/:/
s/[ ]*$/:/
s/:\$(srcdir):/:/g
s/:\${srcdir}:/:/g
s/:@srcdir@:/:/g
s/^:*//
s/:*$//
x
s/\(=[ ]*\).*/\1/
G
s/\n//
s/^[^=]*=[ ]*$//
}'
fi
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
fi # test -n "$CONFIG_FILES"
# Set up the scripts for CONFIG_HEADERS section.
# No need to generate them if there are no CONFIG_HEADERS.
# This happens for instance with `./config.status Makefile'.
if test -n "$CONFIG_HEADERS"; then
cat >"$ac_tmp/defines.awk" <<\_ACAWK ||
BEGIN {
_ACEOF
# Transform confdefs.h into an awk script `defines.awk', embedded as
# here-document in config.status, that substitutes the proper values into
# config.h.in to produce config.h.
# Create a delimiter string that does not exist in confdefs.h, to ease
# handling of long lines.
ac_delim='%!_!# '
for ac_last_try in false false :; do
ac_tt=`sed -n "/$ac_delim/p" confdefs.h`
if test -z "$ac_tt"; then
break
elif $ac_last_try; then
as_fn_error $? "could not make $CONFIG_HEADERS" "$LINENO" 5
else
ac_delim="$ac_delim!$ac_delim _$ac_delim!! "
fi
done
# For the awk script, D is an array of macro values keyed by name,
# likewise P contains macro parameters if any. Preserve backslash
# newline sequences.
ac_word_re=[_$as_cr_Letters][_$as_cr_alnum]*
sed -n '
s/.\{148\}/&'"$ac_delim"'/g
t rset
:rset
s/^[ ]*#[ ]*define[ ][ ]*/ /
t def
d
:def
s/\\$//
t bsnl
s/["\\]/\\&/g
s/^ \('"$ac_word_re"'\)\(([^()]*)\)[ ]*\(.*\)/P["\1"]="\2"\
D["\1"]=" \3"/p
s/^ \('"$ac_word_re"'\)[ ]*\(.*\)/D["\1"]=" \2"/p
d
:bsnl
s/["\\]/\\&/g
s/^ \('"$ac_word_re"'\)\(([^()]*)\)[ ]*\(.*\)/P["\1"]="\2"\
D["\1"]=" \3\\\\\\n"\\/p
t cont
s/^ \('"$ac_word_re"'\)[ ]*\(.*\)/D["\1"]=" \2\\\\\\n"\\/p
t cont
d
:cont
n
s/.\{148\}/&'"$ac_delim"'/g
t clear
:clear
s/\\$//
t bsnlc
s/["\\]/\\&/g; s/^/"/; s/$/"/p
d
:bsnlc
s/["\\]/\\&/g; s/^/"/; s/$/\\\\\\n"\\/p
b cont
' >$CONFIG_STATUS || ac_write_fail=1
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
for (key in D) D_is_set[key] = 1
FS = ""
}
/^[\t ]*#[\t ]*(define|undef)[\t ]+$ac_word_re([\t (]|\$)/ {
line = \$ 0
split(line, arg, " ")
if (arg[1] == "#") {
defundef = arg[2]
mac1 = arg[3]
} else {
defundef = substr(arg[1], 2)
mac1 = arg[2]
}
split(mac1, mac2, "(") #)
macro = mac2[1]
prefix = substr(line, 1, index(line, defundef) - 1)
if (D_is_set[macro]) {
# Preserve the white space surrounding the "#".
print prefix "define", macro P[macro] D[macro]
next
} else {
# Replace #undef with comments. This is necessary, for example,
# in the case of _POSIX_SOURCE, which is predefined and required
# on some systems where configure will not decide to define it.
if (defundef == "undef") {
print "/*", prefix defundef, macro, "*/"
next
}
}
}
{ print }
_ACAWK
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
as_fn_error $? "could not setup config headers machinery" "$LINENO" 5
fi # test -n "$CONFIG_HEADERS"
eval set X " :F $CONFIG_FILES :H $CONFIG_HEADERS "
shift
for ac_tag
do
case $ac_tag in
:[FHLC]) ac_mode=$ac_tag; continue;;
esac
case $ac_mode$ac_tag in
:[FHL]*:*);;
:L* | :C*:*) as_fn_error $? "invalid tag \`$ac_tag'" "$LINENO" 5;;
:[FH]-) ac_tag=-:-;;
:[FH]*) ac_tag=$ac_tag:$ac_tag.in;;
esac
ac_save_IFS=$IFS
IFS=:
set x $ac_tag
IFS=$ac_save_IFS
shift
ac_file=$1
shift
case $ac_mode in
:L) ac_source=$1;;
:[FH])
ac_file_inputs=
for ac_f
do
case $ac_f in
-) ac_f="$ac_tmp/stdin";;
*) # Look for the file first in the build tree, then in the source tree
# (if the path is not absolute). The absolute path cannot be DOS-style,
# because $ac_f cannot contain `:'.
test -f "$ac_f" ||
case $ac_f in
[\\/$]*) false;;
*) test -f "$srcdir/$ac_f" && ac_f="$srcdir/$ac_f";;
esac ||
as_fn_error 1 "cannot find input file: \`$ac_f'" "$LINENO" 5;;
esac
case $ac_f in *\'*) ac_f=`$as_echo "$ac_f" | sed "s/'/'\\\\\\\\''/g"`;; esac
as_fn_append ac_file_inputs " '$ac_f'"
done
# Let's still pretend it is `configure' which instantiates (i.e., don't
# use $as_me), people would be surprised to read:
# /* config.h. Generated by config.status. */
configure_input='Generated from '`
$as_echo "$*" | sed 's|^[^:]*/||;s|:[^:]*/|, |g'
`' by configure.'
if test x"$ac_file" != x-; then
configure_input="$ac_file. $configure_input"
{ $as_echo "$as_me:${as_lineno-$LINENO}: creating $ac_file" >&5
$as_echo "$as_me: creating $ac_file" >&6;}
fi
# Neutralize special characters interpreted by sed in replacement strings.
case $configure_input in #(
*\&* | *\|* | *\\* )
ac_sed_conf_input=`$as_echo "$configure_input" |
sed 's/[\\\\&|]/\\\\&/g'`;; #(
*) ac_sed_conf_input=$configure_input;;
esac
case $ac_tag in
*:-:* | *:-) cat >"$ac_tmp/stdin" \
|| as_fn_error $? "could not create $ac_file" "$LINENO" 5 ;;
esac
;;
esac
ac_dir=`$as_dirname -- "$ac_file" ||
$as_expr X"$ac_file" : 'X\(.*[^/]\)//*[^/][^/]*/*$' \| \
X"$ac_file" : 'X\(//\)[^/]' \| \
X"$ac_file" : 'X\(//\)$' \| \
X"$ac_file" : 'X\(/\)' \| . 2>/dev/null ||
$as_echo X"$ac_file" |
sed '/^X\(.*[^/]\)\/\/*[^/][^/]*\/*$/{
s//\1/
q
}
/^X\(\/\/\)[^/].*/{
s//\1/
q
}
/^X\(\/\/\)$/{
s//\1/
q
}
/^X\(\/\).*/{
s//\1/
q
}
s/.*/./; q'`
as_dir="$ac_dir"; as_fn_mkdir_p
ac_builddir=.
case "$ac_dir" in
.) ac_dir_suffix= ac_top_builddir_sub=. ac_top_build_prefix= ;;
*)
ac_dir_suffix=/`$as_echo "$ac_dir" | sed 's|^\.[\\/]||'`
# A ".." for each directory in $ac_dir_suffix.
ac_top_builddir_sub=`$as_echo "$ac_dir_suffix" | sed 's|/[^\\/]*|/..|g;s|/||'`
case $ac_top_builddir_sub in
"") ac_top_builddir_sub=. ac_top_build_prefix= ;;
*) ac_top_build_prefix=$ac_top_builddir_sub/ ;;
esac ;;
esac
ac_abs_top_builddir=$ac_pwd
ac_abs_builddir=$ac_pwd$ac_dir_suffix
# for backward compatibility:
ac_top_builddir=$ac_top_build_prefix
case $srcdir in
.) # We are building in place.
ac_srcdir=.
ac_top_srcdir=$ac_top_builddir_sub
ac_abs_top_srcdir=$ac_pwd ;;
[\\/]* | ?:[\\/]* ) # Absolute name.
ac_srcdir=$srcdir$ac_dir_suffix;
ac_top_srcdir=$srcdir
ac_abs_top_srcdir=$srcdir ;;
*) # Relative name.
ac_srcdir=$ac_top_build_prefix$srcdir$ac_dir_suffix
ac_top_srcdir=$ac_top_build_prefix$srcdir
ac_abs_top_srcdir=$ac_pwd/$srcdir ;;
esac
ac_abs_srcdir=$ac_abs_top_srcdir$ac_dir_suffix
case $ac_mode in
:F)
#
# CONFIG_FILE
#
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
# If the template does not know about datarootdir, expand it.
# FIXME: This hack should be removed a few years after 2.60.
ac_datarootdir_hack=; ac_datarootdir_seen=
ac_sed_dataroot='
/datarootdir/ {
p
q
}
/@datadir@/p
/@docdir@/p
/@infodir@/p
/@localedir@/p
/@mandir@/p'
case `eval "sed -n \"\$ac_sed_dataroot\" $ac_file_inputs"` in
*datarootdir*) ac_datarootdir_seen=yes;;
*@datadir@*|*@docdir@*|*@infodir@*|*@localedir@*|*@mandir@*)
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $ac_file_inputs seems to ignore the --datarootdir setting" >&5
$as_echo "$as_me: WARNING: $ac_file_inputs seems to ignore the --datarootdir setting" >&2;}
_ACEOF
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
ac_datarootdir_hack='
s&@datadir@&$datadir&g
s&@docdir@&$docdir&g
s&@infodir@&$infodir&g
s&@localedir@&$localedir&g
s&@mandir@&$mandir&g
s&\\\${datarootdir}&$datarootdir&g' ;;
esac
_ACEOF
# Neutralize VPATH when `$srcdir' = `.'.
# Shell code in configure.ac might set extrasub.
# FIXME: do we really want to maintain this feature?
cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
ac_sed_extra="$ac_vpsub
$extrasub
_ACEOF
cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=1
:t
/@[a-zA-Z_][a-zA-Z_0-9]*@/!b
s|@configure_input@|$ac_sed_conf_input|;t t
s&@top_builddir@&$ac_top_builddir_sub&;t t
s&@top_build_prefix@&$ac_top_build_prefix&;t t
s&@srcdir@&$ac_srcdir&;t t
s&@abs_srcdir@&$ac_abs_srcdir&;t t
s&@top_srcdir@&$ac_top_srcdir&;t t
s&@abs_top_srcdir@&$ac_abs_top_srcdir&;t t
s&@builddir@&$ac_builddir&;t t
s&@abs_builddir@&$ac_abs_builddir&;t t
s&@abs_top_builddir@&$ac_abs_top_builddir&;t t
$ac_datarootdir_hack
"
eval sed \"\$ac_sed_extra\" "$ac_file_inputs" | $AWK -f "$ac_tmp/subs.awk" \
>$ac_tmp/out || as_fn_error $? "could not create $ac_file" "$LINENO" 5
test -z "$ac_datarootdir_hack$ac_datarootdir_seen" &&
{ ac_out=`sed -n '/\${datarootdir}/p' "$ac_tmp/out"`; test -n "$ac_out"; } &&
{ ac_out=`sed -n '/^[ ]*datarootdir[ ]*:*=/p' \
"$ac_tmp/out"`; test -z "$ac_out"; } &&
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: $ac_file contains a reference to the variable \`datarootdir'
which seems to be undefined. Please make sure it is defined" >&5
$as_echo "$as_me: WARNING: $ac_file contains a reference to the variable \`datarootdir'
which seems to be undefined. Please make sure it is defined" >&2;}
rm -f "$ac_tmp/stdin"
case $ac_file in
-) cat "$ac_tmp/out" && rm -f "$ac_tmp/out";;
*) rm -f "$ac_file" && mv "$ac_tmp/out" "$ac_file";;
esac \
|| as_fn_error $? "could not create $ac_file" "$LINENO" 5
;;
:H)
#
# CONFIG_HEADER
#
if test x"$ac_file" != x-; then
{
$as_echo "/* $configure_input */" \
&& eval '$AWK -f "$ac_tmp/defines.awk"' "$ac_file_inputs"
} >"$ac_tmp/config.h" \
|| as_fn_error $? "could not create $ac_file" "$LINENO" 5
if diff "$ac_file" "$ac_tmp/config.h" >/dev/null 2>&1; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: $ac_file is unchanged" >&5
$as_echo "$as_me: $ac_file is unchanged" >&6;}
else
rm -f "$ac_file"
mv "$ac_tmp/config.h" "$ac_file" \
|| as_fn_error $? "could not create $ac_file" "$LINENO" 5
fi
else
$as_echo "/* $configure_input */" \
&& eval '$AWK -f "$ac_tmp/defines.awk"' "$ac_file_inputs" \
|| as_fn_error $? "could not create -" "$LINENO" 5
fi
;;
esac
done # for ac_tag
as_fn_exit 0
_ACEOF
ac_clean_files=$ac_clean_files_save
test $ac_write_fail = 0 ||
as_fn_error $? "write failure creating $CONFIG_STATUS" "$LINENO" 5
# configure is writing to config.log, and then calls config.status.
# config.status does its own redirection, appending to config.log.
# Unfortunately, on DOS this fails, as config.log is still kept open
# by configure, so config.status won't be able to write to it; its
# output is simply discarded. So we exec the FD to /dev/null,
# effectively closing config.log, so it can be properly (re)opened and
# appended to by config.status. When coming back to configure, we
# need to make the FD available again.
if test "$no_create" != yes; then
ac_cs_success=:
ac_config_status_args=
test "$silent" = yes &&
ac_config_status_args="$ac_config_status_args --quiet"
exec 5>/dev/null
$SHELL $CONFIG_STATUS $ac_config_status_args || ac_cs_success=false
exec 5>>config.log
# Use ||, not &&, to avoid exiting from the if with $? = 1, which
# would make configure fail if this is the last instruction.
$ac_cs_success || as_fn_exit 1
fi
if test -n "$ac_unrecognized_opts" && test "$enable_option_checking" != no; then
{ $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: unrecognized options: $ac_unrecognized_opts" >&5
$as_echo "$as_me: WARNING: unrecognized options: $ac_unrecognized_opts" >&2;}
fi
# final messages
sed '/@delete@/d' configure.msg
echo configure: success
espresso-5.1/PP/ 0000755 0001750 0001750 00000000000 12341373041 011617 5 ustar mba mba espresso-5.1/PP/tools/ 0000755 0001750 0001750 00000000000 12341373041 012757 5 ustar mba mba espresso-5.1/PP/tools/sum_states.py 0000755 0001750 0001750 00000020031 12341372773 015532 0 ustar mba mba #! /usr/bin/python
###### SUM STATES #######
# Python script for summing and ploting the data from the Density Of States
# files obtained from projwfc.x. It can sum also k-solved dos, and make a plot
# with mathplotlib (if not available, gnuplot, if not avaible, print to file)
# if there is not X11 forwarding, plots in terminal.
# It does something very similar to sumpdos.f90, but with
# some extra features (use "-h" option).
#
# it takes two different inputs, the first one is the pw.x output
# ("-o" option), which is used for parsing the Fermi energy for fitting
# the PDOS curve to the right energy. The other files are the pDOS files
# ("-s" option), that can be given with shell syntax, i.e.
# pdos_atm*Fe*wfc*d* for summing all the d orbitals of Fe.
# It can also handle k solved dos files.
#
# One of the most useful feature, compared to the sumpdos.x, is the
# fact that it also builds the picture directly, so it can be directly
# visualized and exported for inclusion in a document.
# It uses mathplotlib for plotting, but if no mathplotlib is found in
# the $PYTHONPATH, it tries to use gnuplot, if no gnuplot available,
# dumps the output data to a file.
# In the that no X11 forwarding is available (i.e. ssh to the cluster),
# it shows a rough graph in the terminal, so we get an idea of the shape
# of the results.
#
# Example of usage:
# cd ....../espresso-5.0/PP/examples/example02/results/
# ../../../src/sum_states.py -o ni.dos.out -s
# ni.pdos_atm#1\(Ni\)_wfc#2\(d\) -t "Example PP/02" -xr -6 2
#
#
# The procedure for obtaining the DOS files is explained
# i.e. in (espresso-dir)/PP/examples/example02/
#
# Author: Dr. Julen Larrucea
# University of Bremen,
# Bremen Centre for Computational Materials Science, HMI Group
# julenl [at] gmail.com or larrucea [at] hmi.uni-bremen.de
#
# This file is distributed under the terms of the GNU General Public
# License. See the file `License'
# in the root directory of the present distribution,
# or http://www.gnu.org/copyleft/gpl.txt .
#######################
import sys
import os
import fnmatch
import linecache
# Some default variables
version=0.2
pwout=""
selat="*"
graphtitle=""
min_x,max_x=-10,3
min_y,max_y="",""
output_file_name="sum_dos.out"
prt="no"
print " #### sum_states.py version "+str(version)+" #### "
# Check if X11, mathplotlib and gnuplot are available
try:
os.popen("gnuplot -V").read()
prog_gnuplot="yes" # gnuplot is installed
except:
prog_gnuplot="no"
# Parse command line options
if len(sys.argv)>1:
for i in sys.argv:
if i.startswith('-'):
option=i.split('-')[1]
if option=="o":
pwout= sys.argv[sys.argv.index('-o')+1]
if option=="s":
selat= sys.argv[sys.argv.index('-s')+1]
if option=="p":
prt="yes"
if len(sys.argv) > sys.argv.index('-p')+1: # if there is a name after "-p" take it as an output name
if sys.argv[sys.argv.index('-p')+1] != "-": # otherwise default name sum_dos.out
dos_out_name=sys.argv[sys.argv.index('-p')+1]
if option=="t":
graphtitle= sys.argv[sys.argv.index('-t')+1]
if option=="xr":
min_x,max_x= float(sys.argv[sys.argv.index('-xr')+1]),float(sys.argv[sys.argv.index('-xr')+2])
if option=="yr":
min_y,max_y= float(sys.argv[sys.argv.index('-yr')+1]),float(sys.argv[sys.argv.index('-yr')+2])
if option=="v":
print "sum_dos.py version: "+version
sys.exit()
if option=="h":
print '''
-o QE output file name (for grepping Fermi E)
-s Selection of atoms for summing the DOSes. "*" for all, *1*Fe*d* for first Fe atom " (def. "*")
-p Print output to a file and aditionaly provide an output name (def. no output and "sum_dos.out")
-t set title in the head of the graph
-xr set min and max x value for the axes in the graph
-yr set min and max y value for the axes in the graph
-h print this help
-v print version
Example: sum_states.py --s sys.pdos_atm#4\(Fe2\)_wfc#2\(d\) -t "Wustite LDA+U single Fe" -xr -9 4
'''
sys.exit()
# Check for mathplotlib/gnuplot and import mpl if possible
if len(os.popen('echo $DISPLAY').read()) > 1:
graphic_plot="yes"
try:
from pylab import *
mplplot="yes"
print "pylab imported"
except:
print "There is no mathplotlib installed. Using gnuplot."
mplplot="no"
prt="yes"
else:
print "No X11. Trying to plot on terminal"
graphic_plot="no"
if prog_gnuplot=="no":
prt="yes"
# if not specified, try to find the espresso output, in order to parse the Fermi energy
if pwout == "":
for filen in filter(os.path.isfile, os.listdir('.')):
if "Program PWSCF" in linecache.getline(filen, 2):
print "Using " + filen + " as pw.x output. You can specify another one with the -o option."
pwout=filen
# Parse Fermi energy from the pw.x output
if pwout!="":
try:
os.popen("grep -a 'the Fermi energy is' "+pwout ).read()
fermi=float(os.popen("grep -a 'the Fermi energy is' "+pwout ).read().split()[4])
print "Fermi energy = ", fermi, "a.u."
except:
print "WARNING: No Fermi energy found. Using 0 e.V. instead"
fermi=0
else:
print "WARNING: No pw.x output found. Using E Fermi = 0 e.V."
fermi=0
# List of all DOS files to add
dosfiles=[]
for dfile in os.listdir('.'):
if fnmatch.fnmatch(dfile, selat):
dosfiles.append(dfile)
if len(dosfiles)==0:
print "ERROR: Provide a (list of) valid DOS file(s)"
sys.exit()
print "dosfiles list: ",
for dosfile in dosfiles:
print dosfile,
print ""
# Check wetter we have k-solved DOS
if open(dosfiles[0],'r').readline().split()[1]=="E":
ksolved="no"
print "no ksolved"
elif open(dosfiles[0],'r').readline().split()[1]=="ik":
ksolved="yes"
print "ksolved"
# Sum over all k-points and files
mat=[] # matrix with total sum of ldos
for i in range(len(dosfiles)):
mati=[] # temporal matrix for each DOS file "i"
k=0
for line in open(dosfiles[i],'r'):
if len(line) > 10 and line.split()[0] != "#":
if ksolved=="no":
mati.append([float(line.split()[0]),float(line.split()[1]),float(line.split()[2])])
if ksolved=="yes":
ik = int(line.split()[0])
if ik > k: #if it is a different k block
k=int(line.split()[0])
oldmat=[] # temporal matrix for each k-point
if ik == 1:
mati.append([float(line.split()[1]),float(line.split()[2]),float(line.split()[3])]) # append: energy, ldosup, ldosdw
elif ik == k and k > 1:
oldmat.append([float(line.split()[1]),float(line.split()[2]),float(line.split()[3])])
elif len(line) < 5 and k > 1: #if blank line, sum k-frame to the total
for j in range(len(oldmat)):
mati[j]=[mati[j][0],mati[j][1]+oldmat[j][1],mati[j][2]+oldmat[j][2]]
if mat == []: # if it is the first dos file, copy total matrix (mat) = the first dos files's data
mat=mati[:]
else:
for j in range(len(mati)): # if it is not the first file, sum values
mat[j]=[mat[j][0],mat[j][1]+mati[j][1],mat[j][2]+mati[j][2]]
print "...ploting..."
if prt=="yes":
out=open(output_file_name,"w")
x,y1,y2=[],[],[]
for i in mat:
x.append(i[0]-fermi)
y1.append(i[1])
y2.append(-i[2])
if prt=="yes": # print to a file
print>>out, i[0]-fermi, i[1], i[2]
if prt=="yes":
out.close()
if graphic_plot=="yes":
# if there is matplotlib, generate a plot with it
if mplplot=="yes":
plot(x,y1,linewidth=1.0)
plot(x,y2,linewidth=1.0)
print min(y2),max(y1)
plt.title(graphtitle)
plt.xlabel('E (eV)')
plt.ylabel('States')
plt.grid(True)
plt.rcParams.update({'font.size': 22})
plt.fill(x,y1,color='0.8')
plt.fill(x,y2,color='0.9')
if min_x and max_x:
fromx,tox=min_x,max_x
plt.axis([fromx, tox, min(y2), max(y1)])
show()
elif mplplot=="no" and prog_gnuplot=="yes": # If no mathplotlib available, use gnuplot
os.system("echo \"plot '"+ output_file_name + "' using ($1-"+str(fermi)+"):2 w l, '' u ($1"+str(fermi)+"):3 w l\" | gnuplot -persist")
elif graphic_plot=="no": # If no X forwarding available, show graph in terminal
if prog_gnuplot=="yes":
os.system("echo \"set terminal dumb; plot '"+ output_file_name + "' using ($1-"+str(fermi)+"):2 w l, '' u ($1-"+str(fermi)+"):3 w l\" | gnuplot -persist")
espresso-5.1/PP/src/ 0000755 0001750 0001750 00000000000 12341373041 012406 5 ustar mba mba espresso-5.1/PP/src/plot_whole_cell.f90 0000644 0001750 0001750 00000002071 12341372773 016114 0 ustar mba mba !
! Copyright (C) 2004 Tone Kokalj
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE plot_whole_cell (alat, at, nat, tau, atm, ityp, &
nr1, nr2, nr3, nr1x, nr2x, nr3x, rho, output_format, ounit)
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER :: nat, ityp (nat), output_format, ounit
INTEGER :: nr1x, nr2x, nr3x, nr1, nr2, nr3
CHARACTER(len=3) :: atm(*)
real(DP) :: alat, tau (3, nat), at (3, 3), rho(2, nr1x,nr2x,nr3x)
IF ( output_format == 3 ) THEN
!
! XCRYSDEN FORMAT
!
CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
CALL xsf_fast_datagrid_3d &
(rho, nr1, nr2, nr3, nr1x, nr2x, nr3x, at, alat, ounit)
ELSEIF ( output_format == 4 ) THEN
!
! gOpenMol format
!
! not yet implemented
! add code here ...
ELSE
CALL errore('plot_whole_cell', 'wrong output_format', 1)
ENDIF
END SUBROUTINE plot_whole_cell
espresso-5.1/PP/src/wannier_hamiltonians.f90 0000644 0001750 0001750 00000010206 12341372773 017151 0 ustar mba mba ! Copyright (C) 2006-2008 Dmitry Korotin dmitry@korotin.name
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#define ZERO (0.d0,0.d0)
#define ONE (1.d0,0.d0)
!-----------------------------------------------------------------------
SUBROUTINE wannier_hamiltonian_JK(nwan,hamk,outfile)
!-----------------------------------------------------------------------
! for Jan Kunis code
USE io_global, ONLY: stdout
USE kinds, ONLY: DP
USE constants, ONLY : rytoev
USE klist, ONLY: nks, wk
IMPLICIT NONE
INTEGER, INTENT(in) :: nwan, outfile
COMPLEX(DP) :: hamk(nwan,nwan,nks)
INTEGER :: i,j, ik
COMPLEX(DP), ALLOCATABLE :: hamk2(:,:)
real(DP) :: eps = 1.d-8, hr,hi
WRITE(stdout,'(/5x,a32,i5,a9)') 'Hamiltonian is in the JK format,', nks, 'k-points'
WRITE(stdout,'(5x,a48/)') 'ATTENTION: All k-points weights are real weights'
ALLOCATE(hamk2(nwan,nwan))
WRITE(outfile,*) nks,nwan
DO ik = 1, nks
! if(ik.eq.43) then
! write(stdout,*) 'Omitting point', ik
! CYCLE
! end if
WRITE(outfile,'(f15.12)') wk(ik)
! eg-orbitals should be the first
hamk2 = ZERO
!hamk2(1,:) = hamk(1,:,ik)
!hamk2(2,:) = hamk(4,:,ik)
!hamk2(3,:) = hamk(2,:,ik)
!hamk2(4,:) = hamk(3,:,ik)
!hamk2(5:nwan,:) = hamk(5:nwan,:,ik)
!hamk(:,:,ik) = hamk2
!hamk2(:,1) = hamk(:,1,ik)
!hamk2(:,2) = hamk(:,4,ik)
!hamk2(:,3) = hamk(:,2,ik)
!hamk2(:,4) = hamk(:,3,ik)
!hamk2(:,5:nwan) = hamk(:,5:nwan,ik)
!rearrange
!hamk2(1,:) = hamk(5,:,ik)
!hamk2(2,:) = hamk(3,:,ik)
!hamk2(3,:) = hamk(1,:,ik)
!hamk2(4,:) = hamk(2,:,ik)
!hamk2(5,:) = hamk(4,:,ik)
!hamk2(6,:) = hamk(10,:,ik)
!hamk2(7,:) = hamk(8,:,ik)
!hamk2(8,:) = hamk(6,:,ik)
!hamk2(9,:) = hamk(7,:,ik)
!hamk2(10,:) = hamk(9,:,ik)
!hamk2(11:nwan,:) = hamk(11:nwan,:,ik)
!hamk(:,:,ik) = hamk2
!hamk2(:,1) = hamk(:,5,ik)
!hamk2(:,2) = hamk(:,3,ik)
!hamk2(:,3) = hamk(:,1,ik)
!hamk2(:,4) = hamk(:,2,ik)
!hamk2(:,5) = hamk(:,4,ik)
!hamk2(:,6) = hamk(:,10,ik)
!hamk2(:,7) = hamk(:,8,ik)
!hamk2(:,8) = hamk(:,6,ik)
!hamk2(:,9) = hamk(:,7,ik)
!hamk2(:,10) = hamk(:,9,ik)
!hamk2(:,11:nwan) = hamk(:,11:nwan,ik)
hamk2 = hamk2 * rytoev
hamk2 = hamk(:,:,ik) * rytoev
DO i=1, nwan
DO j=1, nwan
hr = abs(dreal(hamk2(i,j)))
hi = abs(aimag(hamk2(i,j)))
IF((hr>=eps).and.(hi>=eps)) WRITE(outfile,'(2f12.8)') dreal(hamk2(i,j)), aimag(hamk2(i,j))
IF ((hr=eps)) WRITE(outfile,'(f3.0,f12.8)') 0., aimag(hamk2(i,j))
IF ((hr>=eps).and.(hi basis
!
! l = 0 block
!
DO m1 = 1, 2
DO n1 = 1, 2
dy012 (m1, n1, isym)= conjg( s_spin (n1, m1, isym) )
ENDDO
ENDDO
!
! l = 1 block
!
DO m = 1, 3
DO n = 1, 3
yl1 (m, n) = ylms (n, 1+m)
ENDDO
ENDDO
dy1 (:, :, isym) = matmul (yl1(:,:), yl1_inv(:,:))
DO m = 1, 3
DO n = 1, 3
DO m1 = 1, 2
DO n1 = 1, 2
dy112 (m+3*(m1-1), n+3*(n1-1), isym) = &
cmplx(dy1 (m, n, isym), 0.d0,kind=DP) * s_spin (m1, n1, isym)
ENDDO
ENDDO
ENDDO
ENDDO
!
! l = 2 block
!
DO m = 1, 5
DO n = 1, 5
yl2 (m, n) = ylms (n, 4+m)
ENDDO
ENDDO
dy2 (:, :, isym) = matmul (yl2(:,:), yl2_inv(:,:))
DO m = 1, 5
DO n = 1, 5
DO m1 = 1, 2
DO n1 = 1, 2
dy212 (m+5*(m1-1), n+5*(n1-1), isym) = &
cmplx(dy2 (m, n, isym), 0.d0,kind=DP) * s_spin (m1, n1, isym)
ENDDO
ENDDO
ENDDO
ENDDO
!
! l = 3 block
!
DO m = 1, 7
DO n = 1, 7
yl3 (m, n) = ylms (n, 9+m)
ENDDO
ENDDO
dy3 (:, :, isym) = matmul (yl3(:,:), yl3_inv(:,:))
DO m = 1, 7
DO n = 1, 7
DO m1 = 1, 2
DO n1 = 1, 2
dy312 (m+7*(m1-1), n+7*(n1-1), isym) = &
cmplx(dy3 (m, n, isym), 0.d0,kind=DP) * s_spin (m1, n1, isym)
ENDDO
ENDDO
ENDDO
ENDDO
!
ENDDO
!
! check that D_S matrices are unitary as they should
!
delta (:,:) = (0.d0,0.d0)
DO m= 1, 14
delta(m,m) = (1.d0,0.d0)
ENDDO
DO isym =1,nsym
!
! l = 0 block
!
capel = 0.d0
dy012_con(:,:) = conjg( dy012(:,:,isym) )
DO m = 1, 2
DO n = 1, 2
capel = capel + &
abs(ZDOTU(2,dy012_con(1,m),1,dy012(1,n,isym),1)-delta(m,n))**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_nc', &
'D_S (l=0) for this symmetry operation is not unitary',isym)
!
! l = 1 block
!
capel = 0.d0
dy112_con(:,:) = conjg( dy112(:,:,isym) )
DO m = 1, 6
DO n = 1, 6
capel = capel + &
abs(ZDOTU(6, dy112_con(1,m), 1, dy112(1,n,isym), 1)-delta(m,n))**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_nc', &
'D_S (l=1) for this symmetry operation is not unitary',isym)
!
! l = 2 block
!
capel = 0.d0
dy212_con(:,:)=conjg(dy212(:,:,isym))
DO m = 1, 10
DO n = 1, 10
capel = capel + &
abs(ZDOTU(10, dy212_con(1,m), 1, dy212(1,n,isym), 1)-delta(m,n))**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_nc', &
'D_S (l=2) for this symmetry operation is not unitary',isym)
!
! l = 3 block
!
capel = 0.d0
dy312_con(:,:)=conjg(dy312(:,:,isym))
DO m = 1, 14
DO n = 1, 14
capel = capel + &
abs(ZDOTU(14, dy312_con(1,m), 1, dy312(1,n,isym), 1)-delta(m,n))**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_nc', &
'D_S (l=3) for this symmetry operation is not unitary',isym)
!
ENDDO
!
RETURN
!
END SUBROUTINE d_matrix_nc
espresso-5.1/PP/src/spinsym.f90 0000644 0001750 0001750 00000024732 12341372773 014453 0 ustar mba mba !
! Copyright (C) 2008-2011 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
SUBROUTINE spinsym(d_spin)
!-----------------------------------------------------------------------
!
! Provides symmetry operations in the spin space for all bravais lattices
!
USE kinds
USE symm_base, ONLY : nsym, sname
!
IMPLICIT NONE
!
! first the input/output variables
!
COMPLEX(DP) :: d_spin(2,2,64)
! output: the symmetries of the system in the j=1/2 subspace
!
! here the local parameters
!
! sin3 = sin(pi/3), cos3 = cos(pi/3), m* = -*
REAL(DP), PARAMETER :: sin3 = 0.866025403784438597d0, cos3 = 0.5d0, &
msin3 =-0.866025403784438597d0, mcos3 = -0.5d0
! cost1 = cos(pi/2), cost2= cos(pi/3), m* = -*
REAL(DP), PARAMETER :: cost1=0.707106781186547d0, cost2=0.5d0, &
mcost1=-0.707106781186547d0, mcost2=-0.5d0
!
! and the local variables
!
COMPLEX(DP) :: id_spin(2,2,64)
!
! symmetry matrices in the j=1/2 subspace
!
INTEGER :: i,j
!
! counters
!
CHARACTER :: isname (64) * 45
!
! full name of the rotational part of each symmetry operation
!
data isname/&
& 'identity ',&
& '180 deg rotation - cart. axis [0,0,1] ',&
& '180 deg rotation - cart. axis [0,1,0] ',&
& '180 deg rotation - cart. axis [1,0,0] ',&
& '180 deg rotation - cart. axis [1,1,0] ',&
& '180 deg rotation - cart. axis [1,-1,0] ',&
& ' 90 deg rotation - cart. axis [0,0,-1] ',&
& ' 90 deg rotation - cart. axis [0,0,1] ',&
& '180 deg rotation - cart. axis [1,0,1] ',&
& '180 deg rotation - cart. axis [-1,0,1] ',&
& ' 90 deg rotation - cart. axis [0,1,0] ',&
& ' 90 deg rotation - cart. axis [0,-1,0] ',&
& '180 deg rotation - cart. axis [0,1,1] ',&
& '180 deg rotation - cart. axis [0,1,-1] ',&
& ' 90 deg rotation - cart. axis [-1,0,0] ',&
& ' 90 deg rotation - cart. axis [1,0,0] ',&
& '120 deg rotation - cart. axis [-1,-1,-1] ',&
& '120 deg rotation - cart. axis [-1,1,1] ',&
& '120 deg rotation - cart. axis [1,1,-1] ',&
& '120 deg rotation - cart. axis [1,-1,1] ',&
& '120 deg rotation - cart. axis [1,1,1] ',&
& '120 deg rotation - cart. axis [-1,1,-1] ',&
& '120 deg rotation - cart. axis [1,-1,-1] ',&
& '120 deg rotation - cart. axis [-1,-1,1] ',&
& ' 60 deg rotation - cryst. axis [0,0,1] ',&
& ' 60 deg rotation - cryst. axis [0,0,-1] ',&
& '120 deg rotation - cryst. axis [0,0,1] ',&
& '120 deg rotation - cryst. axis [0,0,-1] ',&
& '180 deg rotation - cryst. axis [1,-1,0] ',&
& '180 deg rotation - cryst. axis [2,1,0] ',&
& '180 deg rotation - cryst. axis [0,1,0] ',&
& '180 deg rotation - cryst. axis [1,1,0] ',&
& 'inversion ',&
& 'inv. 180 deg rotation - cart. axis [0,0,1] ',&
& 'inv. 180 deg rotation - cart. axis [0,1,0] ',&
& 'inv. 180 deg rotation - cart. axis [1,0,0] ',&
& 'inv. 180 deg rotation - cart. axis [1,1,0] ',&
& 'inv. 180 deg rotation - cart. axis [1,-1,0] ',&
& 'inv. 90 deg rotation - cart. axis [0,0,-1] ',&
& 'inv. 90 deg rotation - cart. axis [0,0,1] ',&
& 'inv. 180 deg rotation - cart. axis [1,0,1] ',&
& 'inv. 180 deg rotation - cart. axis [-1,0,1] ',&
& 'inv. 90 deg rotation - cart. axis [0,1,0] ',&
& 'inv. 90 deg rotation - cart. axis [0,-1,0] ',&
& 'inv. 180 deg rotation - cart. axis [0,1,1] ',&
& 'inv. 180 deg rotation - cart. axis [0,1,-1] ',&
& 'inv. 90 deg rotation - cart. axis [-1,0,0] ',&
& 'inv. 90 deg rotation - cart. axis [1,0,0] ',&
& 'inv. 120 deg rotation - cart. axis [-1,-1,-1]',&
& 'inv. 120 deg rotation - cart. axis [-1,1,1] ',&
& 'inv. 120 deg rotation - cart. axis [1,1,-1]' ,&
& 'inv. 120 deg rotation - cart. axis [1,-1,1] ',&
& 'inv. 120 deg rotation - cart. axis [1,1,1] ',&
& 'inv. 120 deg rotation - cart. axis [-1,1,-1] ',&
& 'inv. 120 deg rotation - cart. axis [1,-1,-1]',&
& 'inv. 120 deg rotation - cart. axis [-1,-1,1] ',&
& 'inv. 60 deg rotation - cryst. axis [0,0,1] ',&
& 'inv. 60 deg rotation - cryst. axis [0,0,-1] ',&
& 'inv. 120 deg rotation - cryst. axis [0,0,1] ',&
& 'inv. 120 deg rotation - cryst. axis [0,0,-1] ',&
& 'inv. 180 deg rotation - cryst. axis [1,-1,0] ',&
& 'inv. 180 deg rotation - cryst. axis [2,1,0] ',&
& 'inv. 180 deg rotation - cryst. axis [0,1,0] ',&
& 'inv. 180 deg rotation - cryst. axis [1,1,0] ' /
data id_spin / (-1.d0,0.d0), (0.d0,0.d0), (0.d0,0.d0), (-1.d0,0.d0), &
(0.d0,-1.d0), (0.d0,0.d0), (0.d0,0.d0), (0.d0,1.d0), &
(0.d0,0.d0), (1.d0,0.d0), (-1.d0,0.d0), (0.d0,0.d0), &
(0.d0,0.d0), (0.d0,-1.d0), (0.d0,-1.d0), (0.d0,0.d0), &
(0.d0,0.d0), (mcost1,mcost1), (cost1,mcost1),(0.d0,0.d0), &
(0.d0,0.d0), (cost1,mcost1), (mcost1,mcost1), (0.d0,0.d0), &
(cost1,mcost1), (0.d0,0.d0), (0.d0,0.d0), (cost1,cost1), &
(mcost1,mcost1),(0.d0,0.d0), (0.d0,0.d0), (mcost1,cost1), &
(0.d0,mcost1), (0.d0,mcost1), (0.d0,mcost1), (0.d0,cost1), &
(0.d0,mcost1), (0.d0,cost1), (0.d0,cost1), (0.d0,cost1), &
(mcost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (mcost1,0.d0), &
(cost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (cost1,0.d0), &
(0.d0,mcost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,cost1), &
(0.d0,cost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,mcost1), &
(mcost1,0.d0), (0.d0,cost1), (0.d0,cost1), (mcost1,0.d0), &
(mcost1,0.d0), (0.d0,mcost1), (0.d0,mcost1), (mcost1,0.d0), &
(cost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(cost2,cost2), &
(mcost2,mcost2),(mcost2,cost2),(cost2,cost2),(mcost2,cost2), &
(mcost2,cost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),&
(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),(mcost2,cost2),&
(mcost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,cost2),&
(mcost2,cost2),(mcost2,cost2),(cost2,cost2),(mcost2,mcost2),&
(cost2,mcost2),(mcost2,cost2),(cost2,cost2),(cost2,cost2), &
(mcost2,mcost2),(cost2,cost2),(mcost2,cost2),(mcost2,cost2), &
(msin3,mcos3), (0.d0,0.d0), (0.d0,0.d0), (msin3,cos3), &
(sin3,mcos3), (0.d0,0.d0), (0.d0,0.d0), (sin3,cos3), &
(mcos3,msin3), (0.d0,0.d0), (0.d0,0.d0), (mcos3,sin3), &
(cos3,msin3), (0.d0,0.d0), (0.d0,0.d0), (cos3,sin3), &
(0.d0,0.d0), (cos3,msin3), (mcos3,msin3), (0.d0,0.d0), &
(0.d0,0.d0), (mcos3,msin3), (cos3,msin3), (0.d0,0.d0), &
(0.d0,0.d0), (sin3,mcos3), (msin3,mcos3), (0.d0,0.d0), &
(0.d0,0.d0), (msin3,mcos3), (sin3,mcos3), (0.d0,0.d0), &
(-1.d0,0.d0), (0.d0,0.d0), (0.d0,0.d0), (-1.d0,0.d0), &
(0.d0,-1.d0), (0.d0,0.d0), (0.d0,0.d0), (0.d0,1.d0), &
(0.d0,0.d0), (1.d0,0.d0), (-1.d0,0.d0), (0.d0,0.d0), &
(0.d0,0.d0), (0.d0,-1.d0), (0.d0,-1.d0), (0.d0,0.d0), &
(0.d0,0.d0), (mcost1,mcost1), (cost1,mcost1),(0.d0,0.d0), &
(0.d0,0.d0), (cost1,mcost1), (mcost1,mcost1), (0.d0,0.d0), &
(cost1,mcost1), (0.d0,0.d0), (0.d0,0.d0), (cost1,cost1), &
(mcost1,mcost1),(0.d0,0.d0), (0.d0,0.d0), (mcost1,cost1), &
(0.d0,mcost1), (0.d0,mcost1), (0.d0,mcost1), (0.d0,cost1), &
(0.d0,mcost1), (0.d0,cost1), (0.d0,cost1), (0.d0,cost1), &
(mcost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (mcost1,0.d0), &
(cost1,0.d0), (mcost1,0.d0), (cost1,0.d0), (cost1,0.d0), &
(0.d0,mcost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,cost1), &
(0.d0,cost1), (mcost1,0.d0), (cost1,0.d0), (0.d0,mcost1), &
(mcost1,0.d0), (0.d0,cost1), (0.d0,cost1), (mcost1,0.d0), &
(mcost1,0.d0), (0.d0,mcost1), (0.d0,mcost1), (mcost1,0.d0), &
(cost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(cost2,cost2), &
(mcost2,mcost2),(mcost2,cost2),(cost2,cost2),(mcost2,cost2), &
(mcost2,cost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),&
(mcost2,mcost2),(cost2,mcost2),(mcost2,mcost2),(mcost2,cost2),&
(mcost2,mcost2),(mcost2,mcost2),(cost2,mcost2),(mcost2,cost2),&
(mcost2,cost2),(mcost2,cost2),(cost2,cost2),(mcost2,mcost2), &
(cost2,mcost2),(mcost2,cost2),(cost2,cost2),(cost2,cost2), &
(mcost2,mcost2),(cost2,cost2), (mcost2,cost2), (mcost2,cost2), &
(msin3,mcos3), (0.d0,0.d0), (0.d0,0.d0), (msin3,cos3), &
(sin3,mcos3), (0.d0,0.d0), (0.d0,0.d0), (sin3,cos3), &
(mcos3,msin3), (0.d0,0.d0), (0.d0,0.d0), (mcos3,sin3), &
(cos3,msin3), (0.d0,0.d0), (0.d0,0.d0), (cos3,sin3), &
(0.d0,0.d0), (cos3,msin3), (mcos3,msin3), (0.d0,0.d0), &
(0.d0,0.d0), (mcos3,msin3), (cos3,msin3), (0.d0,0.d0), &
(0.d0,0.d0), (sin3,mcos3), (msin3,mcos3), (0.d0,0.d0), &
(0.d0,0.d0), (msin3,mcos3), (sin3,mcos3), (0.d0,0.d0) /
d_spin = (0.d0,0.d0)
DO i=1,nsym
DO j=1,64
IF ( TRIM ( sname(i) ) == TRIM ( isname(j) ) ) THEN
d_spin(1,1,i)=id_spin(1,1,j)
d_spin(2,1,i)=id_spin(2,1,j)
d_spin(1,2,i)=id_spin(1,2,j)
d_spin(2,2,i)=id_spin(2,2,j)
ENDIF
ENDDO
ENDDO
RETURN
!
END SUBROUTINE spinsym
espresso-5.1/PP/src/plotproj.f90 0000644 0001750 0001750 00000012054 12341372773 014614 0 ustar mba mba !
! Copyright (C) 2006 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
PROGRAM plotproj
!
! This small program is used to select the band eigenvalues whose
! wavefunctions projected on atomic wavefunctions have projections larger
! than a given threshold. It requires two input files. The first is a
! file with the band eigenvalues, written in the output of pw.x.
! The input file with the bands has the following format:
! nbnd, nks ! number of bands, number of k points
! --- blank line
! kvector coordinates
! --- blank line
! bands eigenvalues
! ...
! --- blank line
! kvector coordinates
! --- blank line
! bands eigenvalues
! ...
!
! The second file is written by the projwfc.x program with the option
! lsym=.false.
!
! The input of this program is:
! filename ! name of the file with the band eigenvalues
! filename1 ! name of the file with the projections
! fileout ! name of the output file where the bands are written
! threshold ! see below
! ncri ! number of criterions for selecting the bands
! for each criterion
! first_atomic_wfc, last_atomic_wfc ! the band is selected if the
! sum of the projections on
! the atomic wavefunctions between
! first_atomic_wfc and
! last_atomic_wfc is larger than
! threshold. The sum is done on
! all criterions.
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
REAL(DP), ALLOCATABLE :: e(:,:), k(:,:), kx(:)
INTEGER :: nks = 0, nbnd = 0, ios, n, i, ibnd, na, idum, nat, &
natomwfc, nwfc, ntyp, ncri, icri
LOGICAL, ALLOCATABLE :: toplot(:,:)
CHARACTER(len=256) :: filename, filename1
REAL(DP) :: psum, threshold
REAL(DP), ALLOCATABLE :: proj(:,:,:)
INTEGER, ALLOCATABLE :: first_atomic_wfc(:), last_atomic_wfc(:)
CALL get_file ( filename )
OPEN(UNIT=1,FILE=filename,FORM='formatted',status='old',iostat=ios)
IF (ios/=0) STOP 'Error opening band file '
READ(1,*, err=20, iostat=ios) nbnd, nks
IF (nks <= 0 .or. nbnd <= 0 ) THEN
STOP 'Error reading file header'
ELSE
PRINT '("Reading ",i4," bands at ",i4," k-points")', nbnd, nks
ENDIF
ALLOCATE (e(nbnd,nks))
ALLOCATE (k(3,nks))
ALLOCATE (kx(nks))
ALLOCATE (toplot(nbnd,nks))
DO n=1,nks
READ(1, *, ERR=20, IOSTAT=ios)
READ(1, '(13x,3f7.4)', ERR=20, IOSTAT=ios) (k(i,n), i=1,3)
READ(1, *, ERR=20, IOSTAT=ios)
READ(1, '(2x,8f9.4)', END=20, ERR=20) (e(i,n),i=1,nbnd)
IF (n==1) THEN
kx(n) = sqrt (k(1,1)**2 + k(2,1)**2 + k(3,1)**2)
ELSE
kx(n) = kx(n-1) + sqrt ( (k(1,n)-k(1,n-1))**2 + &
(k(2,n)-k(2,n-1))**2 + &
(k(3,n)-k(3,n-1))**2 )
ENDIF
ENDDO
20 IF (ios/=0) STOP "problem reading files"
CLOSE(UNIT=1)
CALL get_file ( filename1 )
OPEN(UNIT=1, FILE=filename1, FORM='formatted', STATUS='old', IOSTAT=ios)
IF (ios/=0) STOP 'Error opening projection file '
READ(1, *, ERR=20, IOSTAT=ios)
READ (1, '(8i8)', ERR=20, IOSTAT=ios) idum, idum, idum, idum, idum, &
idum, nat, ntyp
DO i=1,2+nat+ntyp
READ(1, *, ERR=20, IOSTAT=ios)
ENDDO
READ (1, '(3i8)',ERR=20, IOSTAT=ios) natomwfc, nks, nbnd
READ (1, *, ERR=20, IOSTAT=ios)
ALLOCATE( proj(natomwfc,nbnd,nks) )
DO nwfc = 1, natomwfc
READ(1, *, ERR=20, IOSTAT=ios)
DO n=1,nks
DO ibnd=1,nbnd
READ(1, '(2i8,f20.10)', ERR=20, IOSTAT=ios) idum,idum,proj(nwfc,ibnd,n)
ENDDO
ENDDO
ENDDO
CLOSE(1)
PRINT '("output file > ",$)'
READ(5,'(a)', END=25, ERR=25) filename
IF (filename == ' ' ) THEN
PRINT '("skipping ...")'
GOTO 25
ENDIF
OPEN (UNIT=2,FILE=filename,FORM='formatted',STATUS='unknown',IOSTAT=ios)
IF (ios/=0) STOP "Error opening output file "
READ(5, *, ERR=20, IOSTAT=ios) threshold
READ(5, *, ERR=20, IOSTAT=ios) ncri
IF (ncri<1) STOP '("no orbital given ...")'
ALLOCATE(first_atomic_wfc(ncri))
ALLOCATE(last_atomic_wfc(ncri))
DO icri=1,ncri
READ(5, *, ERR=20, IOSTAT=ios) first_atomic_wfc(icri), &
last_atomic_wfc(icri)
IF (first_atomic_wfc(icri)>natomwfc.or.last_atomic_wfc(icri)>natomwfc .or. &
first_atomic_wfc(icri)<1 .or. &
last_atomic_wfc(icri) threshold)
ENDDO
ENDDO
DO i=1,nbnd
DO n=1,nks
IF (toplot(i,n)) WRITE (2,'(2f10.4)') kx(n), e(i,n)
ENDDO
ENDDO
CLOSE (UNIT = 2)
25 CONTINUE
END PROGRAM plotproj
espresso-5.1/PP/src/d_matrix_so.f90 0000644 0001750 0001750 00000022122 12341372773 015250 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---------------------------------------------------------------
SUBROUTINE d_matrix_so (dyj12, dyj32, dyj52, dyj72)
!---------------------------------------------------------------
!
! Provides symmetry operations in the j=1/2, j=3/2, j=5/2 and j=7/2
! subspaces
!
USE kinds, ONLY: DP
USE symm_base, ONLY: nsym, sr
USE spin_orb, ONLY : rot_ylm
USE random_numbers, ONLY : randy
!
IMPLICIT NONE
!
! first the input/output variables
!
COMPLEX(DP) :: dyj12 (2, 2, 48), dyj32 (4, 4, 48), dyj52 (6, 6, 48), &
dyj72 (8, 8, 48)
!
! output: symmetry matrices in the j=1/2, j=3/2, j=5/2 and j=7/2 subspace
! respectively
!
! here the local parameters
!
INTEGER, PARAMETER :: maxl = 3, maxm = 2*maxl+1, &
maxlm = (maxl+1)*(maxl+1)
INTEGER, PARAMETER :: maxmj = 2*maxl+2
!
! maxl = max value of l allowed
! maxm = number of m components for l=maxl
! maxlm= number of l,m spherical harmonics for l <= maxl
! maxmj = number of mj components
!
REAL(DP), PARAMETER :: eps = 1.0d-9
!
! and the local variables
!
INTEGER :: m, n, m1, n1, ipol, isym
INTEGER :: l, n2, ind, ind1, ind2
REAL(DP) :: j, ylm(maxm, maxlm), ylms(maxm, maxlm), &
rl(3,maxm), rrl (maxm), srl(3,maxm), capel
REAL(DP) :: Ulall(maxl,maxmj+(maxmj-1),maxmj+(maxmj-1)), spinor, &
Ul1(6,6), Ul1_inv(6,6), Ul3(14,14), Ul3_inv(14,14)
COMPLEX(DP) :: dy1 (3, 3, 48), dy2 (5, 5, 48), &
dy3 (7, 7, 48), dy112 (6, 6, 48), &
dy212 (10, 10, 48), dy312 (14, 14, 48), &
d12_con(2,2), d32_con(4,4), d52_con(6,6), d72_con(8,8), &
s_spin(2,2,48), delta(8,8)
COMPLEX(DP) :: ylm_compl(maxm, maxlm), ylms_compl(maxm, maxlm), &
yl1 (3, 3), yl2(5, 5), yl3(7,7), &
yl1_inv (3, 3), yl2_inv(5, 5), yl3_inv(7, 7), &
Ul1C(6,6), Ul1C_inv(6,6), Ul3C(14,14), Ul3C_inv(14,14)
COMPLEX(DP), EXTERNAL :: ZDOTU
!
! Here we find the true symmetries of the crystal
!
CALL spinsym( s_spin )
!
! Transformation matrices from the | l m s s_z > basis to the
! | j mj l s > basis in the l-subspace
!
Ulall (:,:,:) = 0.d0
DO l = 1, 3
j = dble(l) - 0.5d0
DO m1= 1, 2*l
m= m1 - l
Ulall (l,m1,2*(m1-1)+1) = spinor (l,j,m,1)
Ulall (l,m1,2*(m1-1)+4) = spinor (l,j,m,2)
ENDDO
j = dble(l) + 0.5d0
DO m1= 1, 2*l + 2
m = m1 - l - 2
IF (m1 == 1) THEN
Ulall (l,m1+2*l,2*(m1-1)+2) = spinor (l,j,m,2)
ELSEIF (m1==2*l+2) THEN
Ulall (l,m1+2*l,2*(m1-1)-1) = spinor (l,j,m,1)
ELSE
Ulall (l,m1+2*l,2*(m1-1)-1) = spinor (l,j,m,1)
Ulall (l,m1+2*l,2*(m1-1)+2) = spinor (l,j,m,2)
ENDIF
ENDDO
ENDDO
!
! invert Ulall for l = 1 and l = 3 blocks
! (we don't need to invert l = 2 block, see below)
!
! l = 1 block
!
DO m = 1, 6
DO n = 1, 6
Ul1 (m, n) = Ulall (1, m, n)
ENDDO
ENDDO
CALL invmat (6, Ul1, Ul1_inv, capel)
Ul1C (:,:) = cmplx(Ul1 (:,:), 0.d0,kind=DP)
Ul1C_inv (:,:) = cmplx(Ul1_inv (:,:), 0.d0,kind=DP)
!
! l = 3 block
!
DO m = 1, 14
DO n = 1, 14
Ul3 (m, n) = Ulall (3, m, n)
ENDDO
ENDDO
CALL invmat (14, Ul3, Ul3_inv, capel)
Ul3C (:,:) = cmplx(Ul3 (:,:), 0.d0,kind=DP)
Ul3C_inv (:,:) = cmplx(Ul3_inv (:,:), 0.d0,kind=DP)
!
! randomly distributed points on a sphere
!
DO m = 1, maxm
rl (1, m) = randy () - 0.5d0
rl (2, m) = randy () - 0.5d0
rl (3, m) = randy () - 0.5d0
rrl (m) = rl (1,m)**2 + rl (2,m)**2 + rl (3,m)**2
ENDDO
CALL ylmr2 ( maxlm, 2*maxl+1, rl, rrl, ylm )
!
! calculate complex spherical harmonics
!
ylm_compl = (0.d0,0.d0)
DO l = 1, maxl
DO m = -l, l
ind = maxl + 1 + m
ind1 = l**2 + l + 1 + m
DO n2 = 1, 2*l+1
ind2 = l**2 + n2
IF (abs(rot_ylm(ind,n2))>1.d-8) &
ylm_compl(:,ind1) = ylm_compl(:,ind1) + rot_ylm(ind,n2)*ylm(:,ind2)
ENDDO
ENDDO
ENDDO
!
! invert Yl for each block of definite l (note the transpose operation)
!
! l = 1 block
!
DO m = 1, 3
DO n = 1, 3
yl1 (m, n) = ylm_compl (n, 1+m)
ENDDO
ENDDO
CALL invmat_complex (3, yl1, yl1_inv, capel)
!
! l = 2 block
!
DO m = 1, 5
DO n = 1, 5
yl2 (m, n) = ylm_compl (n, 4+m)
ENDDO
ENDDO
CALL invmat_complex (5, yl2, yl2_inv, capel)
!
! l = 3 block
!
DO m = 1, 7
DO n = 1, 7
yl3 (m, n) = ylm_compl (n, 9+m)
ENDDO
ENDDO
CALL invmat_complex (7, yl3, yl3_inv, capel)
!
! now for each symmetry operation of the point-group ...
!
DO isym = 1, nsym
!
! srl(:,m) = rotated rl(:,m) vectors
!
srl = matmul (sr(:,:,isym), rl)
!
CALL ylmr2 ( maxlm, maxm, srl, rrl, ylms )
!
! find D_S = Yl_S * Yl_inv (again, beware the transpose)
! and the rotation matrices for the | j mj l s > basis
!
ylms_compl = (0.d0,0.d0)
DO l = 1, maxl
DO m = -l, l
ind = maxl + 1 + m
ind1 = l**2 + l + 1 + m
DO n2 = 1, 2*l+1
ind2 = l**2 + n2
IF (abs(rot_ylm(ind,n2))>1.d-8) &
ylms_compl (:,ind1) = ylms_compl (:,ind1) &
+ rot_ylm (ind,n2) * ylms (:,ind2)
ENDDO
ENDDO
ENDDO
!
! l = 1 block => j=1/2 and j=3/2
!
DO m = 1, 3
DO n = 1, 3
yl1 (m, n) = ylms_compl (n, 1+m)
ENDDO
ENDDO
dy1 (:, :, isym) = matmul (yl1 (:,:), yl1_inv (:,:))
DO m = 1, 3
DO n = 1, 3
DO m1 = 1, 2
DO n1 = 1, 2
dy112 (2*(m-1)+m1, 2*(n-1)+n1, isym) = dy1 (m, n, isym) &
* s_spin (m1, n1, isym)
ENDDO
ENDDO
ENDDO
ENDDO
dy112 (:, :, isym) = matmul (dy112 (:,:,isym), Ul1C_inv (:,:))
dy112 (:, :, isym) = matmul (Ul1C (:,:), dy112 (:,:,isym))
DO m = 1, 2
DO n = 1, 2
dyj12 (m, n, isym) = conjg(dy112 (n, m, isym))
ENDDO
ENDDO
DO m = 1, 4
DO n = 1, 4
dyj32 (m ,n, isym) = conjg(dy112 (2+n, 2+m, isym))
ENDDO
ENDDO
!
! l = 3 block => j=5/2 and j=7/2
!
DO m = 1, 7
DO n = 1, 7
yl3 (m, n) = ylms_compl (n, 9+m)
ENDDO
ENDDO
dy3 (:, :, isym) = matmul (yl3 (:,:), yl3_inv (:,:))
DO m = 1, 7
DO n = 1, 7
DO m1 = 1, 2
DO n1 = 1, 2
dy312 (2*(m-1)+m1, 2*(n-1)+n1, isym) = dy3 (m, n, isym) &
* s_spin (m1, n1, isym)
ENDDO
ENDDO
ENDDO
ENDDO
dy312 (:, :, isym) = matmul (dy312 (:,:,isym), Ul3C_inv (:,:))
dy312 (:, :, isym) = matmul (Ul3C (:,:), dy312 (:,:,isym))
DO m = 1, 6
DO n = 1, 6
dyj52 (m, n, isym) = conjg(dy312 (n, m, isym))
ENDDO
ENDDO
DO m = 1, 8
DO n = 1, 8
dyj72 (m ,n, isym) = conjg(dy312 (6+n, 6+m, isym))
ENDDO
ENDDO
!
ENDDO
!
! check that D_S matrices are unitary as they should
!
delta (:,:) = (0.d0,0.d0)
DO m= 1, 8
delta(m,m) = (1.d0,0.d0)
ENDDO
DO isym =1,nsym
!
! j = 1/2 block
!
capel = 0.d0
d12_con(:,:) = conjg(dyj12 (:,:,isym))
DO m = 1, 2
DO n = 1, 2
capel = capel + &
abs( ZDOTU(2, d12_con(1,m), 1, dyj12(1,n,isym), 1) - delta(m,n) )**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_so', &
'D_S (j=1/2) for this symmetry operation is not unitary',isym)
!
! j = 3/2 block
!
capel = 0.d0
d32_con(:,:) = conjg(dyj32 (:,:,isym))
DO m = 1, 4
DO n = 1, 4
capel = capel + &
abs( ZDOTU(4, d32_con(1,m), 1, dyj32(1,n,isym), 1) - delta(m,n) )**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_so', &
'D_S (j=3/2) for this symmetry operation is not unitary',isym)
!
! j = 5/2 block
!
capel = 0.d0
d52_con(:,:) = conjg(dyj52 (:,:,isym))
DO m = 1, 6
DO n = 1, 6
capel = capel + &
abs( ZDOTU(6, d52_con(1,m), 1, dyj52(1,n,isym), 1) - delta(m,n) )**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_so', &
'D_S (j=5/2) for this symmetry operation is not unitary',isym)
!
! j = 7/2 block
!
capel = 0.d0
d72_con(:,:) = conjg(dyj72 (:,:,isym))
DO m = 1, 8
DO n = 1, 8
capel = capel + &
abs( ZDOTU(8, d72_con(1,m), 1, dyj72(1,n,isym), 1) - delta(m,n) )**2
ENDDO
ENDDO
IF (capel>eps) CALL errore ('d_matrix_so', &
'D_S (j=7/2) for this symmetry operation is not unitary',isym)
!
ENDDO
!
RETURN
!
END SUBROUTINE d_matrix_so
espresso-5.1/PP/src/poormanwannier.f90 0000644 0001750 0001750 00000024167 12341372773 016012 0 ustar mba mba !
! Copyright (C) 2001-2005 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#define ONE (1.D0,0.D0)
#define ZERO (0.D0,0.D0)
!
!-----------------------------------------------------------------------
PROGRAM pmw
!-----------------------------------------------------------------------
!
! projects wavefunctions onto atomic wavefunctions,
!
! input: namelist "&inputpp", with variables
! prefix prefix of input files saved by program pwscf
! outdir temporary directory where files resides
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : prefix, tmp_dir
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE environment,ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256) :: outdir
INTEGER :: ios
INTEGER :: first_band, last_band
NAMELIST / inputpp / outdir, prefix, first_band, last_band
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'PMW' )
IF ( ionode ) CALL input_from_file ( )
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
first_band=-1
last_band=-1
!
ios = 0
!
IF ( ionode ) THEN
!
READ (5, inputpp, iostat = ios)
!
tmp_dir = trimcheck (outdir)
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF ( ios/=0 ) CALL errore ('pmwannier', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( first_band, ionode_id, world_comm )
CALL mp_bcast( last_band, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file ( )
!
CALL openfil_pp ( )
!
CALL projection( first_band, last_band)
!
CALL stop_pp
!
END PROGRAM pmw
!-----------------------------------------------------------------------
SUBROUTINE projection (first_band, last_band)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE uspp_param, ONLY : upf
USE ions_base, ONLY : nat, ityp
USE basis, ONLY : natomwfc, swfcatom
USE cell_base
USE constants, ONLY: rytoev
USE gvect
USE klist
USE ldaU, ONLY : lda_plus_u, &
Hubbard_lmax, Hubbard_l, Hubbard_alpha, Hubbard_U
USE lsda_mod
USE symm_base, ONLY: nsym, irt, d1, d2, d3
USE wvfct
USE control_flags, ONLY: gamma_only
USE uspp, ONLY: nkb, vkb
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc, &
iunsat, nwordatwfc, diropn
USE wavefunctions_module, ONLY: evc
IMPLICIT NONE
!
! I/O variables
!
INTEGER :: first_band, last_band
!
! local variables
!
INTEGER :: ik, na, nt, n, m, l, nwfc, lmax_wfc, &
ldim1, ldim2, lwork, i, j, info, counter, counter_ldau
LOGICAL :: exst
COMPLEX(DP), ALLOCATABLE :: proj (:,:,:)
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
!
COMPLEX(DP), ALLOCATABLE :: proj0(:,:)
! Some workspace for k-point calculation ...
REAL (DP), ALLOCATABLE :: rproj0(:,:)
! ... or for gamma-point.
COMPLEX(DP), ALLOCATABLE :: pp(:,:), u_m(:,:), w_m(:,:), work(:)
! the overlap matrix pp
! left unitary matrix in the SVD of sp_m
! right unitary matrix in the SVD of sp_m
! workspace for ZGESVD
REAL(DP), ALLOCATABLE :: ew(:), rwork(:)
! the eigenvalues of pp
! workspace for ZGESVD
REAL (DP) :: capel
!
WRITE( stdout, '(/5x,"Calling projection .... ")')
IF ( gamma_only ) WRITE( stdout, '(5x,"gamma-point specific algorithms are used")')
!
nwordatwfc = npwx * natomwfc
CALL diropn( iunsat, 'hub', 2*nwordatwfc, exst )
!
ALLOCATE(proj (natomwfc, nbnd, nkstot) )
ALLOCATE(wfcatom (npwx, natomwfc) )
ALLOCATE(swfcatom (npwx , natomwfc ) )
! Allocate the array containing
CALL allocate_bec_type ( nkb, natomwfc, becp)
IF (first_band == -1) first_band = 1
IF (last_band == -1) last_band = nbnd
IF (first_band > last_band ) CALL errore ('pmw',' first_band > last_band',1)
IF (first_band < 0 ) CALL errore ('pmw',' first_band < 0 ', 1)
IF (last_band > nbnd ) CALL errore ('pmw',' last_band > nbnd ', 1)
counter = 0
counter_ldaU = 0
DO na = 1, nat
nt = ityp (na)
DO n = 1, upf(nt)%nwfc
IF (upf(nt)%oc (n) >= 0.d0) THEN
l = upf(nt)%lchi (n)
IF ( (Hubbard_U(nt)/=0.d0 .or. Hubbard_alpha(nt)/=0.d0) .and. &
l==Hubbard_l(nt) )THEN
counter_ldaU = counter_ldaU + 2 * l + 1
ENDIF
counter = counter + 2 * l + 1
ENDIF
ENDDO
ENDDO
WRITE( stdout, *) " NBND = ", nbnd
WRITE( stdout, *) " NATOMWFC =", natomwfc
WRITE( stdout, *) " NKSTOT =", nkstot
ldim1 = counter_ldaU
ldim2 = last_band + 1 - first_band
WRITE( stdout, *) ldim1, ldim2
IF (ldim1 > ldim2 ) CALL errore( 'projection','too few bands',ldim1-ldim2)
lwork = 5 * max(ldim1,ldim2)
ALLOCATE (pp(ldim1,ldim2), u_m(ldim1,ldim1), w_m(ldim2,ldim2), &
work(lwork), ew(ldim1), rwork(lwork))
proj = 0.d0
!
! initialize D_Sl for l=1, l=2 and l=3, for l=0 D_S0 is 1
!
CALL d_matrix (d1, d2, d3)
WRITE (stdout,*) " Hubbard_lmax = ", Hubbard_lmax, lda_plus_u
nwfc=0
lmax_wfc = 0
DO na = 1, nat
nt = ityp (na)
DO n = 1, upf(nt)%nwfc
IF (upf(nt)%oc (n) >= 0.d0) THEN
l = upf(nt)%lchi (n)
lmax_wfc = max (lmax_wfc, l )
DO m = 1, 2 * l + 1
nwfc=nwfc+1
WRITE(stdout,*) " ATOMIC WFC #", nwfc,":", na,n,l,m
ENDDO
ENDIF
ENDDO
ENDDO
IF (lmax_wfc > 3) CALL errore ('projection', 'l > 3 not yet implemented', 1)
IF (nwfc /= natomwfc) CALL errore ('projection', 'wrong # of atomic wfcs?', 1)
!
! loop on k points
!
CALL init_us_1
CALL init_at_1
!
DO ik = 1, nks
WRITE ( stdout, * ) "KPOINT =", ik
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
CALL atomic_wfc (ik, wfcatom)
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL calbec ( npw, vkb, wfcatom, becp )
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
!
! wfcatom = |phi_i> , swfcatom = \hat S |phi_i>
!
! make the projection
!
IF ( gamma_only ) THEN
ALLOCATE(rproj0(natomwfc,nbnd) )
CALL calbec ( npw, swfcatom, evc, rproj0 )
proj(:,:,ik) = cmplx(rproj0(:,:),0.d0,kind=DP)
DEALLOCATE (rproj0)
ELSE
ALLOCATE(proj0(natomwfc,nbnd) )
CALL calbec ( npw, swfcatom, evc, proj0 )
proj(:,:,ik) = proj0(:,:)
DEALLOCATE (proj0)
ENDIF
counter = 0
counter_ldaU = 0
DO na = 1, nat
nt = ityp (na)
DO n = 1, upf(nt)%nwfc
IF (upf(nt)%oc (n) >= 0.d0) THEN
l = upf(nt)%lchi (n)
IF ( (Hubbard_U(nt)/=0.d0.or.Hubbard_alpha(nt)/=0.d0) .and. &
l==Hubbard_l(nt) )THEN
pp(counter_ldaU+1:counter_ldaU+2*l+1, 1:ldim2) = &
proj(counter+1:counter+2*l+1,first_band:last_band,ik)
counter_ldaU = counter_ldaU + 2 * l + 1
ENDIF
counter = counter + 2 * l + 1
ENDIF
ENDDO
ENDDO
IF (counter_ldaU /= ldim1) CALL errore ('projection','wrong counter',1)
CALL ZGESVD( 'A', 'A', ldim1, ldim2, pp, ldim1, ew, u_m, ldim1, &
w_m, ldim2, work, lwork, rwork, info )
CALL errore ('projection','Singular Value Decomposition failed', abs(info))
DO i = 1, ldim1
WRITE ( stdout, * ) ew(i)
WRITE ( stdout, '(8(2f5.2,2x))') u_m(:,i)
WRITE ( stdout, '(8(2f5.2,2x))') w_m(i,:)
ENDDO
!
! ... use sp_m to store u_m * w_m
!
CALL zgemm( 'N', 'N', ldim1, ldim2, ldim1, ONE, u_m, ldim1, w_m, &
ldim2, ZERO, pp, ldim1 )
! ... check orthogonality
CALL zgemm( 'N', 'C', ldim1, ldim1, ldim2, ONE, pp, ldim1, pp, &
ldim1, ZERO, u_m, ldim1 )
capel = 0.d0
DO i=1,ldim1
u_m(i,i) = u_m(i,i) -1.d0
DO j=1,ldim1
capel = capel + abs( u_m(i,j) )
ENDDO
u_m(i,i) = u_m(i,i) +1.d0
ENDDO
IF (capel < 1.d-10) THEN
WRITE ( stdout, *) " ORTHOGONALITY CHECK PASSED "
ELSE
WRITE ( stdout, *) " ORTHOGONALITY CHECK FAILED"
WRITE ( stdout, *) " CAPEL = ", capel
DO i=1,ldim1
WRITE ( stdout, '(8(2f5.2,2x))') u_m(:,i)
ENDDO
ENDIF
counter = 0
counter_ldaU = 0
DO na = 1, nat
nt = ityp (na)
DO n = 1, upf(nt)%nwfc
IF (upf(nt)%oc (n) >= 0.d0) THEN
l = upf(nt)%lchi (n)
IF ( (Hubbard_U(nt)/=0.d0.or.Hubbard_alpha(nt)/=0.d0) .and. &
l==Hubbard_l(nt) )THEN
CALL zgemm( 'N', 'C', npw, 2*l+1, ldim2, ONE, &
evc(1,first_band), npwx, &
pp(counter_ldaU+1,1), ldim1, ZERO, &
wfcatom(1,counter+1), npwx )
counter_ldaU = counter_ldaU + 2 * l + 1
ENDIF
counter = counter + 2 * l + 1
ENDIF
ENDDO
ENDDO
CALL calbec ( npw, vkb, wfcatom, becp )
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
CALL davcio (swfcatom, 2*nwordatwfc, iunsat, ik, 1)
! on k-points
ENDDO
!
CALL deallocate_bec_type (becp)
!
DEALLOCATE (pp, u_m, w_m, work, ew, rwork)
DEALLOCATE (swfcatom)
DEALLOCATE (wfcatom)
DEALLOCATE (proj)
RETURN
END SUBROUTINE projection
espresso-5.1/PP/src/plotrho.f90 0000644 0001750 0001750 00000112443 12341372773 014435 0 ustar mba mba !
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
PROGRAM plotrho
!-----------------------------------------------------------------------
! 2D contour plot - logarithmically or linearly spaced levels
! - Postscript printable output
! if " cplot" is called:
! - contour lines plus gray levels
! - negative values are shaded
! if "psplot" is called:
! - contour lines of various kinds (solid, dashed, etc)
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER, PARAMETER :: stdout=6
! for spline interpolation using essl toutines
INTEGER, PARAMETER :: nwrk = 10000
real(DP) :: wrk (nwrk)
INTEGER, ALLOCATABLE :: ityp (:)
INTEGER :: nxi, nyi, nx, ny, i, j, k, nlevels, na, nat
real(DP), ALLOCATABLE :: rhoi(:,:), xi(:), yi(:)
real(DP), ALLOCATABLE :: rhoo(:,:), x (:), y (:)
real(DP), ALLOCATABLE :: z (:)
real(DP) :: xmin, xmax, ymin, ymax, rhomin, rhomax, rhoomin, rhoomax
real(DP) :: xdim, ydim, xs, ys, r0 (3), tau1 (3), tau2 (3)
real(DP), ALLOCATABLE :: tau (:,:)
real(DP) :: at (3, 3), a0
CHARACTER (len=256) :: filename, fileout, ans * 1
LOGICAL :: logarithmic_scale
CALL get_file ( filename )
OPEN (unit = 1, file = filename, form = 'formatted', status = 'old')
READ (1, * ) nxi, nyi
ALLOCATE ( xi(0:nxi), yi(0:nyi), rhoi(0:nxi,0:nyi) )
READ (1, * ) (xi (i), i = 0, nxi)
READ (1, * ) (yi (j), j = 0, nyi)
READ (1, * ) ( (rhoi (i, j), i = 0, nxi), j = 0, nyi)
READ (1, * ) r0
READ (1, * ) tau1
READ (1, * ) tau2
READ (1, * ) nat
IF (nat < 0 .or. nat > 1000000) THEN
WRITE( stdout, '("Error: unlikely number of atoms ",i4)') nat
STOP
ENDIF
ALLOCATE (tau (3,nat), ityp(nat) )
READ (1, * ) ( (tau (j, na), j = 1, 3), ityp (na), na = 1, nat)
READ (1, * ) a0
READ (1, * ) at
CLOSE (unit = 1)
!
WRITE( stdout, '("r0 : ",3f8.4)') r0
WRITE( stdout, '("tau1 : ",3f8.4)') tau1
WRITE( stdout, '("tau2 : ",3f8.4)') tau2
!
WRITE( stdout, '("read",i4," atomic positions")') nat
! WRITE( stdout,'("Atomic positions:")')
! WRITE( stdout,'(3f8.4)') ( (tau(j,na),j=1,3),na=1,nat)
WRITE( stdout, '("output file > ",$)')
READ (5, '(a)') fileout
WRITE( stdout, '("Read ",i3," *",i3," grid")') nxi+1, nyi+1
#ifdef __ESSL
!
! interpolation implemented only for ESSL routines ...
!
WRITE( stdout, '("nx, ny (output) > ",$)')
READ (5, * ) nx, ny
#else
nx = nxi
ny = nyi
#endif
ALLOCATE ( x(0:nx), y(0:ny), rhoo(0:nx,0:ny) )
xmin = xi (0)
xmax = xi (nxi)
DO i = 0, nx
x (i) = (xi (nxi) - xi (0) ) * dble (i) / dble (nx)
ENDDO
ymin = yi (0)
ymax = yi (nyi)
DO i = 0, ny
y (i) = (yi (nyi) - yi (0) ) * dble (i) / dble (ny)
ENDDO
#ifdef __ESSL
CALL dcsin2 (xi, yi, rhoi, nxi + 1, nyi + 1, nxi + 1, x, y, &
nx + 1, ny + 1, rhoo, nx + 1, wrk, nwrk)
#else
rhoo (0:nx, 0:ny) = rhoi (0:nx, 0:ny)
#endif
rhomin = minval (rhoo(0:nx, 0:ny))
rhomax = maxval (rhoo(0:nx, 0:ny))
IF (rhomin > 0.d0) THEN
WRITE( stdout,'("Logarithmic scale (y/n)? > ",$)')
READ (5, '(a)') ans
logarithmic_scale = ans/='n'.and.ans/='N'
ELSE
logarithmic_scale = .false.
ENDIF
10 CONTINUE
WRITE( stdout, '("Bounds: ",2f12.6)') rhomin, rhomax
WRITE( stdout, '("min, max, # of levels > ",$)')
READ (5, * ) rhoomin, rhoomax, nlevels
IF ( rhoomax <= rhoomin .or. &
rhoomin >= rhomax .or. rhoomax <= rhomin ) THEN
WRITE( stdout, '("Out of Bounds! try again")')
GOTO 10
ENDIF
IF (nlevels > 1000) THEN
WRITE( stdout, '("Are you sure you really need ",i8," levels?")') &
nlevels
ELSEIF (nlevels < 1) THEN
WRITE( stdout, '("Too few levels! assuming 1 level")')
nlevels = 1
ENDIF
ALLOCATE (z(0:nlevels))
IF (logarithmic_scale) THEN
DO k = 0, nlevels - 1
z (k) = exp (log (rhoomin) + (log (rhoomax) - log (rhoomin) ) &
* dble (k) / (nlevels - 1) )
ENDDO
ELSE
DO k = 0, nlevels - 1
z (k) = rhoomin + (rhoomax - rhoomin) * dble (k) / (nlevels - 1)
ENDDO
ENDIF
z (nlevels) = z (nlevels - 1)
xdim = 15.0d0 * (xmax - xmin) / sqrt ( (xmax - xmin) **2 + (ymax - ymin) **2)
ydim = 15.0d0 * (ymax - ymin) / sqrt ( (xmax - xmin) **2 + (ymax - ymin) **2)
xs = 4.0d0
ys = 3.0d0
! uncomment the call to "cplot" if you want contour lines,
! plus gray levels and shading for negative values
CALL cplot (rhoo, nx, ny, x, xmin, xmax, nx, y, ymin, ymax, &
ny, nlevels, z, xdim, ydim, xs, ys, filename, fileout)
! uncomment the call to "psplot" if you want contour lines
! of various kinds: solid, dashed, etc
! call psplot ( rhoo, nx, x, nx, y, ny, nlevels, z, xdim, ydim, &
! xs, ys, fileout)
CALL atomi (nat, tau, ityp, at, a0, r0, tau1, tau2, xdim, ydim)
20 STOP
DEALLOCATE (z)
DEALLOCATE (rhoo, x , y )
DEALLOCATE (tau, ityp, z)
DEALLOCATE (rhoi, xi, yi)
END PROGRAM plotrho
!
!-----------------------------------------------------------------------
SUBROUTINE cplot (d, imax, jmax, x, xmin, xmax, iub, y, ymin, &
ymax, jub, nc, z, xdim, ydim, xs, ys, str, filename)
!-----------------------------------------------------------------------
!
! draws a contour plot of d(i,j). PostScript output on unit 1
! F.Gygi Dec.15 1987 - P. Giannozzi Oct.6 1989 and later
! Algorithm by Paul D. Bourke, Byte magazine, june 1987, p. 143
! d(0:imax,0:jmax) contains the function to plot
! x(0:imax) workspace
! xmin,xmax determines the range of the variable x
! iub is the number of intervals along the x axis (<=imax)
! y(0:jmax) workspace
! idem for ymin,ymax and jub (<=jmax)
! nc is the number of levels wanted ( <=ncmax),
! z(0:nc) are the levels,
! xdim and ydim are the physical dimensions of the figure in cm
! xs and ys determine a shift of the origin in cm
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER :: imax, jmax, iub, jub, nc
real(DP) :: d (0:imax, 0:jmax), x (0:imax), y (0:jmax), z (0:nc)
real(DP) :: xmin, xmax, ymin, ymax, xdim, ydim, xs, ys
CHARACTER (len=*) :: filename, str
INTEGER, PARAMETER :: ncmax = 19
INTEGER :: i, j, k
real(DP) :: gray (0:ncmax), dim
real(DP) :: cm = 28.453d0, width=0.5d0, gray0=1.0d0, deltagray=0.7d0
! cm : number of points per cm
! width: linewidth of the contour plot for PostScript printer
OPEN (unit = 1, file = filename, status = 'unknown', form = &
'formatted')
IF (nc > ncmax .or. nc < 1) STOP ' nc too big or wrong'
IF (iub > imax .or.iub < 1) STOP ' iub too big or wrong'
IF (jub > jmax .or.jub < 1) STOP ' jub too big or wrong'
IF (xdim < 3.0d0 .or. ydim < 3.0d0) STOP ' really too small!'
IF (xdim > 20.0.or. ydim > 30.0) STOP ' really too big!'
IF (abs (xs) > 20.or. abs (ys) > 30) STOP ' xs or ys are weird'
! initializations for PostScript output
WRITE (1, '(a)') '%! PS-Adobe-1.0'
WRITE (1, '("%%BoundingBox:",4f6.1)') xs * cm, ys * cm, (xs + &
xdim) * cm, (ys + ydim) * cm
WRITE (1, '(a)') '/localdict 100 dict def'
WRITE (1, '(a)') 'localdict begin'
WRITE (1, '(a)') '/cm {28.453 mul} def'
WRITE (1, '(a)') '/title {('//str//')} def'
WRITE (1, '(a)') '/Times-Roman findfont 12 scalefont setfont'
WRITE (1, '(a)') '% cshow prints a centered string at current position'
WRITE (1, '(a)') '/cshow {gsave dup stringwidth pop 2 div neg 0'
WRITE (1, '(a)') ' rmoveto show grestore} def'
WRITE (1, '(a)') '% x1 y1 x2 y2 p : draws a segment from point 1 to point 2'
WRITE (1, '(a)') '/p {0 setgray newpath moveto lineto stroke} def'
WRITE (1, '(a)') '% x1 y1 x2 y2 x3 y3 x4 y4 sn :'
WRITE (1, '(a)') '% fills the region bounded by points 1 to 4'
WRITE (1, '(a)') '% with greyscale n'
! type of gray for shaded areas
DO k = 0, nc
gray (k) = gray0 - k * deltagray / nc
IF (k<10) THEN
WRITE (1, '("/s",i1," {",f4.2," setgray newpath ", &
& "moveto lineto lineto lineto fill} def")') k, gray (k)
WRITE (1, '("/t",i1," {",f4.2," setgray newpath ", &
& "moveto lineto lineto fill} def")') k, gray (k)
ELSE
WRITE (1, '("/u",i1," {",f4.2," setgray newpath ", &
& "moveto lineto lineto lineto fill} def")') mod (k, 10) , &
&gray (k)
WRITE (1, '("/v",i1," {",f4.2," setgray newpath ", &
& "moveto lineto lineto fill} def")') mod (k, 10) , gray (k &
&)
ENDIF
ENDDO
WRITE (1, '(a)') '%%EndPreamble'
WRITE (1, '(a)') 'gsave'
WRITE (1, '(1x,f6.2," cm ",f6.2," cm translate")') xs, ys
WRITE (1, '(a)') '% Uncomment next line if you want a big picture'
WRITE (1, '(a)') '% 1.8 1.8 scale'
WRITE (1, '(f7.3," setlinewidth")') width
WRITE (1, '(a)') '% Comment the next line to remove the title'
WRITE (1, '(1x,f6.2," cm ",f6.2," cm moveto title cshow")') &
xdim / 2, ydim + 1.5d0
CALL hatch (0.d0, xdim, 0.d0, ydim)
DO i = 0, iub
x (i) = xdim * dble (i) / iub
ENDDO
DO j = 0, jub
y (j) = ydim * dble (j) / jub
ENDDO
CALL conrec (imax, iub, jmax, jub, x, y, d, nc, z)
! draw frame of size xdim by ydim
WRITE (1, '(a)') '1 setlinewidth 0 setgray newpath'
WRITE (1, '(2f6.1," moveto")') 0.0d0, 0.0d0
WRITE (1, '(2f6.1," lineto")') xdim * cm, 0.0d0
WRITE (1, '(2f6.1," lineto")') xdim * cm, ydim * cm
WRITE (1, '(2f6.1," lineto")') 0.0d0, ydim * cm
WRITE (1, '(a)') 'closepath stroke'
! write (1,'(a)') 'grestore'
! write (1,'(a)') '%%Trailer'
! write (1,'(a)') 'showpage'
! close(1)
RETURN
END SUBROUTINE cplot
SUBROUTINE conrec (imax, iub, jmax, jub, x, y, d, nc, z)
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER :: imax, iub, jmax, jub, nc
real(DP) :: d (0:imax, 0:jmax), x (0:imax), y (0:jmax), z (0:nc)
INTEGER, PARAMETER :: ncmax = 19
CHARACTER (len=4) :: triangle (0:ncmax), trapez (0:ncmax)
real(DP) :: h (0:4), xh (0:4), yh (0:4)
real(DP) :: x1, y1, x2, y2, x3, y3, x4, y4, dx, dy, xx, yy, dmin, dmax
real(DP) :: cm = 28.453d0
! cm : conversion factor from cm to points for PostScript
INTEGER :: ish (0:4), im (0:3), jm (0:3), castab (0:2, 0:2, 0:2)
INTEGER :: i, j, k, m, m1, m2, m3, npoint, icase, levelin, nolevel
data (im (i), i = 0, 3) / 0, 1, 1, 0 /
data (jm (i), i = 0, 3) / 0, 0, 1, 1 /
data ( ( (castab (i, j, k), k = 0, 2), j = 0, 2), i = 0, 2) &
/ 0, 0, 8, 0, 2, 5, 7, 6, 9, 0, 3, 4, 1, 3, 1, 4, 3, 0, 9, 6, 7, &
5, 2, 0, 8, 0, 0 /
dy = (y (jub) - y (0) ) / (nc + 1)
xx = x (iub) + 1.0d0
dx = 0.5d0
WRITE (1, '(a)') '% Start of Color Code'
CALL hatch (xx, xx + dx, y (0), y (jub) )
DO k = 0, nc
yy = y (jub) - k * dy
WRITE (1, '(8f6.1,$)') xx * cm, yy * cm, (xx + dx) * cm, yy * cm, &
(xx + dx) * cm, (yy - dy) * cm, xx * cm, (yy - dy) * cm
IF (k < 10) THEN
WRITE (triangle (k) , '(" t",i1,1x)') k
WRITE (trapez (k) , '(" s",i1,1x)') k
ELSE
WRITE (triangle (k) , '(" v",i1)') mod (k, 10)
WRITE (trapez (k) , '(" u",i1)') mod (k, 10)
ENDIF
WRITE (1, '(a4)') trapez (k)
WRITE (1, * ) '0 setgray newpath'
WRITE (1, '(2f6.1," moveto")') xx * cm, yy * cm
WRITE (1, '(2f6.1," lineto")') (xx + dx) * cm, yy * cm
WRITE (1, '(2f6.1," lineto")') (xx + dx) * cm, (yy - dy) &
* cm
WRITE (1, '(2f6.1," lineto")') xx * cm, (yy - dy) * cm
WRITE (1, * ) 'closepath stroke'
WRITE (1, '(2f6.1," moveto")') (x (iub) + 2.0d0) * cm, (yy - dy / &
2) * cm
IF (k == 0) THEN
WRITE (1, '("(z<",f7.5,") show")') z (0)
ELSEIF (k==nc) THEN
WRITE (1, '("(z>",f7.5,") show")') z (nc - 1)
ELSE
WRITE (1, '("(",f7.5,"= dmin .and. z (k) <= dmax) THEN
levelin = k
GOTO 10
ENDIF
ENDDO
! no level in this box: paint the whole box and pass to another box
WRITE (1, '(8f6.1,a4)') x (i) * cm, y (j) * cm, x (i + 1) * cm, y &
(j) * cm, x (i + 1) * cm, y (j + 1) * cm, x (i) * cm, y (j + 1) &
* cm, trapez (nolevel)
GOTO 100
! there is at least a level in this box: paint the whole box
10 CONTINUE
WRITE (1, '(8f6.1,a4)') x (i) * cm, y (j) * cm, x (i + 1) * cm, y &
(j) * cm, x (i + 1) * cm, y (j + 1) * cm, x (i) * cm, y (j + 1) &
* cm, trapez (levelin)
DO k = levelin, nc - 1
! if no more levels in this box, move to another box
IF (z (k) >dmax) GOTO 100
! find contour of zero levels in this box
DO m = 1, 4
h (m) = d (i + im (m - 1), j + jm (m - 1) ) - z (k)
xh (m) = x (i + im (m - 1) )
yh (m) = y (j + jm (m - 1) )
ENDDO
h (0) = (h (1) + h (2) + h (3) + h (4) ) / 4
xh (0) = (x (i) + x (i + 1) ) / 2
yh (0) = (y (j) + y (j + 1) ) / 2
DO m = 0, 4
IF (h (m) >0) THEN
ish (m) = 2
ELSEIF (h (m) <0) THEN
ish (m) = 0
ELSE
ish (m) = 1
ENDIF
ENDDO
! scan each triangle in the box to paint shaded areas
DO m = 1, 4
m1 = m
m2 = 0
m3 = mod (m, 4) + 1
npoint = 0
icase = castab (ish (m1), ish (m2), ish (m3) )
IF (icase == 0) THEN
IF (ish (m1) ==2) THEN
! paint this triangle if positive
x1 = xh (m1)
y1 = yh (m1)
x2 = xh (m2)
y2 = yh (m2)
x3 = xh (m3)
y3 = yh (m3)
npoint = 3
ENDIF
ELSEIF (icase == 1) THEN
! line between vertices m1 and m2
x1 = xh (m1)
y1 = yh (m1)
x2 = xh (m2)
y2 = yh (m2)
IF (ish (m3) ==2) THEN
x3 = xh (m3)
y3 = yh (m3)
npoint = 3
ENDIF
ELSEIF (icase == 2) THEN
! line between vertices m2 and m3
x1 = xh (m2)
y1 = yh (m2)
x2 = xh (m3)
y2 = yh (m3)
IF (ish (m1) == 2) THEN
x3 = xh (m1)
y3 = yh (m1)
npoint = 3
ENDIF
ELSEIF (icase == 3) THEN
! line between vertices m3 and m1
x1 = xh (m3)
y1 = yh (m3)
x2 = xh (m1)
y2 = yh (m1)
IF (ish (m2) == 2) THEN
x3 = xh (m2)
y3 = yh (m2)
npoint = 3
ENDIF
ELSEIF (icase == 4) THEN
! line between vertex m1 and side m2-m3
x1 = xh (m1)
y1 = yh (m1)
x2 = (h (m3) * xh (m2) - h (m2) * xh (m3) ) / (h (m3) - h (m2) &
)
y2 = (h (m3) * yh (m2) - h (m2) * yh (m3) ) / (h (m3) - h (m2) &
)
IF (ish (m3) == 2) THEN
x3 = xh (m3)
y3 = yh (m3)
ELSE
x3 = xh (m2)
y3 = yh (m2)
ENDIF
npoint = 3
ELSEIF (icase == 5) THEN
! line between vertex m2 and side m3-m1
x1 = xh (m2)
y1 = yh (m2)
x2 = (h (m1) * xh (m3) - h (m3) * xh (m1) ) / (h (m1) - h (m3) &
)
y2 = (h (m1) * yh (m3) - h (m3) * yh (m1) ) / (h (m1) - h (m3) &
)
IF (ish (m1) == 2) THEN
x3 = xh (m1)
y3 = yh (m1)
ELSE
x3 = xh (m3)
y3 = yh (m3)
ENDIF
npoint = 3
ELSEIF (icase == 6) THEN
! line between vertex m3 and line m1-m2
x1 = xh (m3)
y1 = yh (m3)
x2 = (h (m2) * xh (m1) - h (m1) * xh (m2) ) / (h (m2) - h (m1) &
)
y2 = (h (m2) * yh (m1) - h (m1) * yh (m2) ) / (h (m2) - h (m1) &
)
IF (ish (m2) == 2) THEN
x3 = xh (m2)
y3 = yh (m2)
ELSE
x3 = xh (m1)
y3 = yh (m1)
ENDIF
npoint = 3
ELSEIF (icase == 7) THEN
! line between sides m1-m2 and m2-m3
x1 = (h (m2) * xh (m1) - h (m1) * xh (m2) ) / (h (m2) - h (m1) &
)
y1 = (h (m2) * yh (m1) - h (m1) * yh (m2) ) / (h (m2) - h (m1) &
)
x2 = (h (m3) * xh (m2) - h (m2) * xh (m3) ) / (h (m3) - h (m2) &
)
y2 = (h (m3) * yh (m2) - h (m2) * yh (m3) ) / (h (m3) - h (m2) &
)
IF (ish (m2) == 2) THEN
x3 = xh (m2)
y3 = yh (m2)
npoint = 3
ELSE
x3 = xh (m3)
y3 = yh (m3)
x4 = xh (m1)
y4 = yh (m1)
npoint = 4
ENDIF
ELSEIF (icase == 8) THEN
! line between sides m2-m3 and m3-m1
x1 = (h (m3) * xh (m2) - h (m2) * xh (m3) ) / (h (m3) - h (m2) &
)
y1 = (h (m3) * yh (m2) - h (m2) * yh (m3) ) / (h (m3) - h (m2) &
)
x2 = (h (m1) * xh (m3) - h (m3) * xh (m1) ) / (h (m1) - h (m3) &
)
y2 = (h (m1) * yh (m3) - h (m3) * yh (m1) ) / (h (m1) - h (m3) &
)
IF (ish (m3) == 2) THEN
x3 = xh (m3)
y3 = yh (m3)
npoint = 3
ELSE
x3 = xh (m1)
y3 = yh (m1)
x4 = xh (m2)
y4 = yh (m2)
npoint = 4
ENDIF
ELSEIF (icase == 9) THEN
! line between sides m3-m1 and m1-m2
x1 = (h (m1) * xh (m3) - h (m3) * xh (m1) ) / (h (m1) - h (m3) &
)
y1 = (h (m1) * yh (m3) - h (m3) * yh (m1) ) / (h (m1) - h (m3) &
)
x2 = (h (m2) * xh (m1) - h (m1) * xh (m2) ) / (h (m2) - h (m1) &
)
y2 = (h (m2) * yh (m1) - h (m1) * yh (m2) ) / (h (m2) - h (m1) &
)
IF (ish (m1) == 2) THEN
x3 = xh (m1)
y3 = yh (m1)
npoint = 3
ELSE
x3 = xh (m2)
y3 = yh (m2)
x4 = xh (m3)
y4 = yh (m3)
npoint = 4
ENDIF
ENDIF
IF (npoint == 3) THEN
WRITE (1, '(6f6.1,a4)') x1 * cm, y1 * cm, x2 * cm, y2 * cm, x3 &
* cm, y3 * cm, triangle (k + 1)
ELSEIF (npoint == 4) THEN
WRITE (1, '(8f6.1,a4)') x1 * cm, y1 * cm, x2 * cm, y2 * cm, x3 &
* cm, y3 * cm, x4 * cm, y4 * cm, trapez (k + 1)
ENDIF
IF (icase/=0) WRITE (1, '(4f6.1," p")') x1 * cm, y1 * cm, x2 * &
cm, y2 * cm
ENDDO
ENDDO
100 CONTINUE
ENDDO
ENDDO
!
RETURN
END SUBROUTINE conrec
!
!-----------------------------------------------------------------------
SUBROUTINE atomi (nat, tau, ityp, at, a0, r0, tau1, tau2, xdim, ydim)
!-----------------------------------------------------------------------
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER :: nat, ityp (nat)
real(DP) :: tau (3, nat), at (3, 3), r0 (3), tau1 (3), tau2 (3), a0
real(DP) :: xdim, ydim
INTEGER :: n1, n2, n3, i, n
real(DP) :: r (3), ri (3), tau1n, tau2n, delta0, r1, r2, r3
real(DP) :: delta = 1.0d0, cm = 28.453d0
!
delta0 = delta / a0
tau1n = sqrt (tau1 (1) **2 + tau1 (2) **2 + tau1 (3) **2)
tau2n = sqrt (tau2 (1) **2 + tau2 (2) **2 + tau2 (3) **2)
! clip the rectangle
WRITE (1, '(a)') 'gsave newpath'
WRITE (1, '(2f6.1," moveto")') 0.0d0, 0.0d0
WRITE (1, '(2f6.1," lineto")') xdim * cm, 0.0d0
WRITE (1, '(2f6.1," lineto")') xdim * cm, ydim * cm
WRITE (1, '(2f6.1," lineto")') 0.0d0, ydim * cm
WRITE (1, '(a)') 'closepath clip stroke'
! really bad algorithm to generate (hopefully) all atoms
! that are inside the contour plane or at |z| < delta (a.u.)
DO n1 = - 3, + 3
DO n2 = - 3, + 3
DO n3 = - 3, + 3
DO i = 1, 3
r (i) = n1 * at (i, 1) + n2 * at (i, 2) + n3 * at (i, 3)
ENDDO
DO n = 1, nat
DO i = 1, 3
ri (i) = tau (i, n) + r (i) - r0 (i)
ENDDO
! this is the component along direction 1 ...
r1 = (ri (1) * tau1 (1) + ri (2) * tau1 (2) + ri (3) * tau1 (3))&
/ tau1n
IF (r1 > - delta0 .and. r1 < tau1n + delta0) THEN
! and this is along direction 2 ...
r2 = (ri (1) * tau2(1) + ri (2) * tau2(2) + ri (3) * tau2(3))&
/ tau2n
IF (r2 > - delta0 .and. r2 < tau2n + delta0) THEN
DO i = 1, 3
ri (i) = ri (i) - r1 * tau1 (i) / tau1n &
- r2 * tau2 (i) / tau2n
ENDDO
r3 = sqrt (ri (1) **2 + ri (2) **2 + ri (3) **2)
! and this is along the direction orthogonal to plane
IF (abs (r3) < delta0) THEN
WRITE (1, '(3f6.1," 0 360 arc gsave ",f4.2, &
& " setgray fill grestore stroke")') &
r1 / tau1n * xdim * cm, r2 / tau2n * ydim * cm,&
delta0 / tau1n * xdim * cm, abs (r3) / delta0
ENDIF
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO
ENDDO
!
WRITE (1, '(a)') 'grestore'
WRITE (1, '(a)') 'grestore'
WRITE (1, '(a)') '%%Trailer'
WRITE (1, '(a)') 'showpage'
CLOSE (1)
RETURN
END SUBROUTINE atomi
SUBROUTINE hatch (x1, x2, y1, y2)
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
real(DP) :: x1, x2, y1, y2
real(DP) :: cm = 28.453d0, delta = 0.2d0, dim
INTEGER :: nhach, n
WRITE (1, '(a)') '% Beginning of hatching'
WRITE (1, '(a)') 'gsave newpath'
WRITE (1, '(2f6.1," moveto")') x1 * cm, y1 * cm
WRITE (1, '(2f6.1," lineto")') x2 * cm, y1 * cm
WRITE (1, '(2f6.1," lineto")') x2 * cm, y2 * cm
WRITE (1, '(2f6.1," lineto")') x1 * cm, y2 * cm
WRITE (1, '(a)') 'closepath clip'
dim = max (x2 - x1, y2 - y1)
nhach = dim / delta
! delta=dim/nhach
DO n = 1, nhach
WRITE (1, '(4f6.1," p")') (x1 + (n - 1) * delta) * cm, y1 * cm, &
(x1 + dim) * cm, (y1 + dim - (n - 1) * delta) * cm
WRITE (1, '(4f6.1," p")') x1 * cm, (y1 + (n - 1) * delta) &
* cm, (x1 + dim - (n - 1) * delta) * cm, (y1 + dim) * cm
ENDDO
WRITE (1, '(a)') 'grestore'
WRITE (1, '(a)') '% End of hatching'
RETURN
END SUBROUTINE hatch
!
!-----------------------------------------------------------------------
SUBROUTINE psplot ( d, imax, x, iub, y, jub, nlevels, z, &
xdim, ydim, xs, ys, filename)
!-----------------------------------------------------------------------
!
! draws a contour plot of d(i,j). PostScript output on unit 1
!
! d(0:imax,0:jub) contains the function to plot on a uniform 2d grid
! x(0:iub) workspace
! iub is the number of intervals along the x axis (<=imax)
! y(0:jub) workspace
! jub is the number of intervals along the y axis
! nlevels is the number of levels wanted
! z(0:nlevels) are the levels
! xdim and ydim are the physical dimensions of the figure in cm
! xs and ys determine a shift of the origin in cm
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER, PARAMETER :: ncontourmax=100, npointmax=500, nmaxtypes=8
INTEGER :: imax, iub, jub, nlevels
real(DP) :: d(0:imax,0:jub), x(0:imax), y(0:jub), z(0:nlevels), &
xdim, ydim, xs, ys
!
real(DP) :: line(2,npointmax,ncontourmax), work(2,npointmax), &
segments(2,2,npointmax*ncontourmax), yy, dy
INTEGER :: npoints(ncontourmax), ncontours, i, j, k, l, npts
real(DP), PARAMETER :: cm = 28.453d0
LOGICAL :: lwork(npointmax*ncontourmax)
CHARACTER (len=256) :: filename, linetype(nmaxtypes)
data linetype &
/ '[1 2 ] 0 setdash 0.5 setlinewidth', &
'[1 2 4 2] 0 setdash', &
'[4 2 ] 0 setdash', &
'[ ] 0 setdash', &
'[1 2 ] 0 setdash 1.0 setlinewidth', &
'[1 2 4 2] 0 setdash', &
'[4 2 ] 0 setdash', &
'[ ] 0 setdash'/
OPEN (unit = 1, file = filename, status = 'unknown', form = &
'formatted')
IF(nlevels < 1) STOP ' nunmber of levels is wrong'
IF(iub > imax .or. iub < 1) STOP ' iub too big or wrong'
IF(jub < 1) STOP ' jub or wrong'
IF(xdim < 3.0d0 .or. ydim < 3.0d0 ) STOP ' really too small!'
IF(xdim > 20.0.or. ydim > 30.0) STOP ' really too big!'
IF(abs(xs) > 20 .or. abs(ys) > 30) STOP ' xs or ys are weird'
! initializations for PostScript output
WRITE (1,'(a)') '%! PS-Adobe-1.0'
WRITE (1,'(''%%BoundingBox:'',4f6.1)') &
xs*cm, ys*cm,(xs+xdim)*cm,(ys+ydim)*cm
WRITE (1,'(a)') '/localdict 100 dict def'
WRITE (1,'(a)') 'localdict begin'
WRITE (1,'(a)') '/cm {28.453 mul} def'
WRITE (1,'(a)') '/title {('//filename//')} def'
WRITE (1,'(a)') '/Times-Roman findfont 12 scalefont setfont'
WRITE (1,'(a)') '% cshow prints a centered string at current position'
WRITE (1,'(a)') '/cshow {gsave dup stringwidth pop 2 div neg 0'
WRITE (1,'(a)') ' rmoveto show grestore} def'
WRITE (1,'(a)') '% x1 y1 nm x2 y2 ...xn yn n-1 lrs :'
WRITE (1,'(a)') '% draws a line from point 1 to point n'
WRITE (1,'(a)') '/nm {newpath moveto} def'
WRITE (1,'(a)') '/lrs {{lineto} repeat stroke} def'
WRITE (1,'(a)') '%%EndPreamble'
WRITE (1,'(a)') 'gsave'
WRITE (1,'(a)') '0 setgray'
WRITE (1,'(1x,f6.2,'' cm '',f6.2,'' cm translate'')') xs, ys
WRITE (1,'(1x,f6.2,'' cm '',f6.2,'' cm moveto title cshow'')') &
xdim/2, ydim+1.5d0
!
DO i=0,iub
x(i)=xdim*dble(i)/iub
ENDDO
DO j=0,jub
y(j)=ydim*dble(j)/jub
ENDDO
DO k=1,nlevels-1
IF (z(k)<=z(k-1)) STOP ' order of levels'
ENDDO
yy=y(jub)*0.75d0
dy=(y(jub)-y(0))/(nlevels-1)/2
DO k=0,nlevels-1
! type of line
WRITE (1,'(''%% This is level '',i3)') k
WRITE (1,'(50a)') linetype(mod(k,nmaxtypes)+1)
WRITE (1,*) ' newpath '
WRITE (1,'(2f6.1,'' moveto'')') (x(iub)+1.0d0)*cm, yy*cm
WRITE (1,'(2f6.1,'' lineto'')') (x(iub)+1.8d0)*cm, yy*cm
WRITE (1,*) 'closepath stroke'
WRITE (1,'(2f6.1,'' moveto'')') (x(iub)+2.0d0)*cm, yy*cm
WRITE (1,'(''( z = '',f6.3,'') show'')') z(k)
yy=yy-dy
CALL findcontours ( d, imax, iub, jub, x, y, z(k), segments, work, &
lwork, npointmax, ncontourmax, line, npoints, ncontours)
DO l=1,ncontours
WRITE (1,'(12f6.1)') &
( line(1,npts,l)*cm, line(2,npts,l)*cm, npts=npoints(l),1,-1 )
WRITE (1,'(''nm'',i4,'' lrs'')') npoints(l)-1
ENDDO
ENDDO
! draw frame of size xdim by ydim
WRITE (1,*) '[] 0 setdash 1 setlinewidth 0 setgray newpath'
WRITE (1,'(2f6.1,'' moveto'')') 0.0d0,0.0d0
WRITE (1,'(2f6.1,'' lineto'')') xdim*cm,0.0d0
WRITE (1,'(2f6.1,'' lineto'')') xdim*cm,ydim*cm
WRITE (1,'(2f6.1,'' lineto'')') 0.0d0,ydim*cm
WRITE (1,*) 'closepath stroke'
! write (1,*) 'grestore'
! write (1,'(a)') '%%Trailer'
! write (1,*) 'showpage'
RETURN
END SUBROUTINE psplot
!
SUBROUTINE findcontours (d, imax, iub, jub, x, y, z, segments, work, &
done, npointmax, ncontourmax, line, npoints, ncontours)
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER :: imax, iub, jub, npointmax, ncontourmax, ncontours, &
npoints(ncontourmax)
real(DP) :: d(0:imax,0:jub),x(0:iub), y(0:jub), z, &
line(2,npointmax,ncontourmax), segments(2,2,npointmax*ncontourmax)
LOGICAL :: done(npointmax*ncontourmax)
!
INTEGER :: i, j, m, i0, j0, m0, nsegments, nsegmax, nseg, nnext, npts, &
isame, inext, nleft
real(DP) :: epsx, epsy, work(2,npointmax)
LOGICAL :: found, start_from_boundary, hit_boundary, loop_closed
nsegmax=npointmax*ncontourmax
nsegments=0
DO j0=jub-1,0,-1
DO i0=0,iub-1
DO m0=1,4
! scan boxes and triangles until a contour is found
CALL triangle ( d, x, y, z, imax, iub, jub, &
i0, j0, m0, found, segments(1,1,nsegments+1) )
IF (found) THEN
nsegments=nsegments+1
IF (nsegments > nsegmax) THEN
PRINT '('' Erore: nsegments, nsegmax '',2i5)', &
nsegments, nsegmax
STOP
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO
DO nseg=1,nsegments
done(nseg)=.false.
ENDDO
ncontours=0
nleft=nsegments
epsx = 0.0001d0 * (x(1)-x(0))
epsy = 0.0001d0 * (y(1)-y(0))
DO nseg=1,nsegments
IF (.not.done(nseg)) THEN
ncontours=ncontours+1
IF (ncontours>ncontourmax) THEN
PRINT '('' too many ('',i4,'') contours'')', ncontours
STOP
ENDIF
line(1,1,ncontours)=segments(1,1,nseg)
line(2,1,ncontours)=segments(2,1,nseg)
start_from_boundary = &
abs(segments(1,1,nseg)-x( 0)) < epsx .or. &
abs(segments(1,1,nseg)-x(iub)) < epsx .or. &
abs(segments(2,1,nseg)-y( 0)) < epsy .or. &
abs(segments(2,1,nseg)-y(jub)) < epsy
! true if the starting point lies on a boundary
nnext=nseg
inext=2
npts=1
10 npts=npts+1
IF (npts > npointmax) THEN
PRINT '('' too many ('',i5,'') points'')', npts
STOP
ENDIF
line(1,npts,ncontours)=segments(1,inext,nnext)
line(2,npts,ncontours)=segments(2,inext,nnext)
nleft=nleft-1
done(nnext)=.true.
! check if the loop is closed
loop_closed = ( abs(segments(1,inext,nnext) - &
line(1,1,ncontours)) < epsx ) .and. &
( abs(segments(2,inext,nnext) - &
line(2,1,ncontours)) < epsy )
! check if the border has been reached
hit_boundary = &
abs(segments(1,inext,nnext)-x( 0)) < epsx .or. &
abs(segments(1,inext,nnext)-x(iub)) < epsx .or. &
abs(segments(2,inext,nnext)-y( 0)) < epsy .or. &
abs(segments(2,inext,nnext)-y(jub)) < epsy
IF (nleft == 0) THEN
IF (.not.hit_boundary .and. .not.loop_closed) &
PRINT '('' Warning: no more points'')'
npoints(ncontours)=npts
RETURN
ENDIF
IF (start_from_boundary) THEN
IF (hit_boundary) THEN
npoints(ncontours)=npts
GOTO 20
ELSEIF (loop_closed) THEN
PRINT '('' Warning: loop closed on the boundary ?'')'
GOTO 20
ENDIF
ELSE
IF (loop_closed) THEN
npoints(ncontours)=npts
GOTO 20
ELSEIF (hit_boundary) THEN
DO nnext=1,npts
work(1,nnext)=line(1,npts-nnext+1,ncontours)
work(2,nnext)=line(2,npts-nnext+1,ncontours)
ENDDO
DO nnext=1,npts
line(1,nnext,ncontours)=work(1,nnext)
line(2,nnext,ncontours)=work(2,nnext)
ENDDO
start_from_boundary=.true.
ENDIF
ENDIF
DO nnext=1,nsegments
IF (.not.done(nnext)) THEN
DO isame=1,2
found= ( abs(segments(1,isame,nnext) - &
line(1,npts,ncontours)) < epsx ) .and. &
( abs(segments(2,isame,nnext) - &
line(2,npts,ncontours)) < epsy )
IF (found) THEN
inext=mod(isame,2)+1
!inext =1 if isame=2 and vice versa
GOTO 10
ENDIF
ENDDO
ENDIF
ENDDO
npoints(ncontours)=npts-1
PRINT '('' Warning: next point not found'',i5)', nseg
ENDIF
20 CONTINUE
ENDDO
RETURN
END SUBROUTINE findcontours
!
SUBROUTINE triangle ( d, x, y, z, imax, iub, jub, i0, j0, m0, found, line )
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER :: imax, iub, jub, i0, j0, m0
real(DP) :: d(0:imax,0:jub), x(0:iub), y(0:jub), z, line(2,2)
LOGICAL :: found
!
real(DP) :: h(0:4), xh(0:4), yh(0:4), dmin, dmax
INTEGER :: m, icase, m1, m2, m3, i, j, k, ish(0:4), castab(-1:1,-1:1,-1:1)
data (((castab(i,j,k),k=-1,1),j=-1,1),i=-1,1) / &
0 , 0 , 8 , 0 , 2 , 5 , 7 , 6 , 9 , 0 , 3 , 4 , &
1 , 3 , 1 , 4 , 3 , 0 , 9 , 6 , 7 , 5 , 2 , 0 , 8 , 0 , 0 /
! values of the function in the four corners...
h (1) = d(i0 ,j0 ) - z
h (2) = d(i0+1,j0 ) - z
h (3) = d(i0+1,j0+1) - z
h (4) = d(i0 ,j0+1) - z
dmin=min(h(1),h(2),h(3),h(4))
dmax=max(h(1),h(2),h(3),h(4))
! return if no contour is found in this box
IF ( dmin > 0.0d0 .or. dmax < 0.0d0 ) THEN
found=.false.
RETURN
ENDIF
! xy coordinates of the four corners...
xh(1) = x(i0 )
xh(2) = x(i0+1)
xh(3) = x(i0+1)
xh(4) = x(i0 )
yh(1) = y(j0 )
yh(2) = y(j0 )
yh(3) = y(j0+1)
yh(4) = y(j0+1)
! and this is the center of the box
h(0) =(h(1)+h(2)+h(3)+h(4))/4.0d0
xh(0)=(x(i0)+x(i0+1))/2.0d0
yh(0)=(y(j0)+y(j0+1))/2.0d0
! ish=+1 if h>0 ; ish=0 if h=0 ; ish=-1 if h<0
DO m=0,4
ish(m) = nint( sign(1.d0, h(m)) )
IF (h(m) == 0.0d0) ish(m) = 0
ENDDO
! starting triangle
m1=m0
m2=0
m3=mod(m0,4)+1
icase=castab(ish(m1),ish(m2),ish(m3))
IF (icase == 0) THEN
! no contour in this triangle
found=.false.
RETURN
! NOTA BENE: if there is a point on the boundary,
! this is always chosen to be the first point
ELSEIF (icase == 1) THEN
! line between vertices m1 and m2
line(1,1)=xh(m1)
line(2,1)=yh(m1)
line(1,2)=xh(m2)
line(2,2)=yh(m2)
ELSEIF (icase == 2) THEN
! line between vertices m2 and m3
line(1,1)=xh(m3)
line(2,1)=yh(m3)
line(1,2)=xh(m2)
line(2,2)=yh(m2)
ELSEIF (icase == 3) THEN
! line between vertices m3 and m1
line(1,1)=xh(m3)
line(2,1)=yh(m3)
line(1,2)=xh(m1)
line(2,2)=yh(m1)
ELSEIF (icase == 4) THEN
! line between vertex m1 and side m2-m3
line(1,1)=xh(m1)
line(2,1)=yh(m1)
line(1,2)=(h(m3)*xh(m2)-h(m2)*xh(m3))/(h(m3)-h(m2))
line(2,2)=(h(m3)*yh(m2)-h(m2)*yh(m3))/(h(m3)-h(m2))
ELSEIF (icase == 5) THEN
! line between vertex m2 and side m3-m1
line(1,1)=(h(m1)*xh(m3)-h(m3)*xh(m1))/(h(m1)-h(m3))
line(2,1)=(h(m1)*yh(m3)-h(m3)*yh(m1))/(h(m1)-h(m3))
line(1,2)=xh(m2)
line(2,2)=yh(m2)
ELSEIF (icase == 6) THEN
! line between vertex m3 and line m1-m2
line(1,1)=xh(m3)
line(2,1)=yh(m3)
line(1,2)=(h(m2)*xh(m1)-h(m1)*xh(m2))/(h(m2)-h(m1))
line(2,2)=(h(m2)*yh(m1)-h(m1)*yh(m2))/(h(m2)-h(m1))
ELSEIF (icase == 7) THEN
! line between sides m1-m2 and m2-m3
line(1,1)=(h(m2)*xh(m1)-h(m1)*xh(m2))/(h(m2)-h(m1))
line(2,1)=(h(m2)*yh(m1)-h(m1)*yh(m2))/(h(m2)-h(m1))
line(1,2)=(h(m3)*xh(m2)-h(m2)*xh(m3))/(h(m3)-h(m2))
line(2,2)=(h(m3)*yh(m2)-h(m2)*yh(m3))/(h(m3)-h(m2))
ELSEIF (icase == 8) THEN
! line between sides m2-m3 and m3-m1
line(1,1)=(h(m1)*xh(m3)-h(m3)*xh(m1))/(h(m1)-h(m3))
line(2,1)=(h(m1)*yh(m3)-h(m3)*yh(m1))/(h(m1)-h(m3))
line(1,2)=(h(m3)*xh(m2)-h(m2)*xh(m3))/(h(m3)-h(m2))
line(2,2)=(h(m3)*yh(m2)-h(m2)*yh(m3))/(h(m3)-h(m2))
ELSEIF (icase == 9) THEN
! line between sides m3-m1 and m1-m2
line(1,1)=(h(m1)*xh(m3)-h(m3)*xh(m1))/(h(m1)-h(m3))
line(2,1)=(h(m1)*yh(m3)-h(m3)*yh(m1))/(h(m1)-h(m3))
line(1,2)=(h(m2)*xh(m1)-h(m1)*xh(m2))/(h(m2)-h(m1))
line(2,2)=(h(m2)*yh(m1)-h(m1)*yh(m2))/(h(m2)-h(m1))
ENDIF
found=.true.
RETURN
END SUBROUTINE triangle
espresso-5.1/PP/src/punch_plot.f90 0000644 0001750 0001750 00000026720 12341372773 015123 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE punch_plot (filplot, plot_num, sample_bias, z, dz, &
emin, emax, kpoint, kband, spin_component, lsign, epsilon)
!-----------------------------------------------------------------------
!
! This subroutine writes on output several quantities
! in a real space 3D mesh for subsequent processing or plotting
! The integer variable plot_num is used to choose the output quantity
! See file Doc/INPUT_PP.* for a description of plotted quantities
!
! The output quantity is written (formatted) on file filplot.
!
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE cell_base, ONLY : at, bg, omega, alat, celldm, ibrav
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv, atm
USE run_info, ONLY : title
USE extfield, ONLY : tefield, dipfield
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvect, ONLY : gcutm
USE gvecs, ONLY : dual
USE klist, ONLY : nks, nkstot, xk
USE lsda_mod, ONLY : nspin, current_spin
USE ener, ONLY : ehart
USE io_global, ONLY : stdout, ionode
USE scf, ONLY : rho, vltot, v
USE wvfct, ONLY : npw, nbnd, wg, igk, ecutwfc
USE noncollin_module, ONLY : noncolin
USE fft_base, ONLY : grid_gather
USE paw_postproc, ONLY : PAW_make_ae_charge
IMPLICIT NONE
CHARACTER(len=*) :: filplot
INTEGER :: kpoint, kband, spin_component, plot_num
LOGICAL :: lsign
REAL(DP) :: sample_bias, dummy
REAL(DP) :: emin, emax, z, dz, charge, epsilon
INTEGER :: is, ipol, istates
#ifdef __MPI
! auxiliary vector (parallel case)
REAL(DP), ALLOCATABLE :: raux1 (:)
#endif
! auxiliary vector
REAL(DP), ALLOCATABLE :: raux (:), raux2(:,:)
IF (filplot == ' ') RETURN
#ifdef __MPI
ALLOCATE (raux1( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x))
#endif
WRITE( stdout, '(/5x,"Calling punch_plot, plot_num = ",i3)') plot_num
IF (plot_num == 7 ) &
WRITE( stdout, '(/5x,"Plotting k_point = ",i3," band =", i3 )') &
kpoint, kband
IF (plot_num == 7 .and. noncolin .and. spin_component /= 0 ) &
WRITE( stdout, '(/5x,"Plotting spin magnetization ipol = ",i3)') &
spin_component
!
ALLOCATE (raux(dfftp%nnr))
!
! Here we decide which quantity to plot
!
IF (plot_num == 0) THEN
!
! plot of the charge density
!
IF (noncolin) THEN
CALL dcopy (dfftp%nnr, rho%of_r, 1, raux, 1)
ELSE
IF (spin_component == 0) THEN
CALL dcopy (dfftp%nnr, rho%of_r (1, 1), 1, raux, 1)
DO is = 2, nspin
CALL daxpy (dfftp%nnr, 1.d0, rho%of_r (1, is), 1, raux, 1)
ENDDO
ELSE
IF (nspin == 2) current_spin = spin_component
CALL dcopy (dfftp%nnr, rho%of_r (1, current_spin), 1, raux, 1)
CALL dscal (dfftp%nnr, 0.5d0 * nspin, raux, 1)
ENDIF
ENDIF
ELSEIF (plot_num == 1) THEN
!
! The total self-consistent potential V_H+V_xc on output
!
IF (noncolin) THEN
CALL dcopy (dfftp%nnr, v%of_r, 1, raux, 1)
ELSE
IF (spin_component == 0) THEN
CALL dcopy (dfftp%nnr, v%of_r, 1, raux, 1)
DO is = 2, nspin
CALL daxpy (dfftp%nnr, 1.0d0, v%of_r (1, is), 1, raux, 1)
ENDDO
CALL dscal (dfftp%nnr, 1.d0 / nspin, raux, 1)
ELSE
IF (nspin == 2) current_spin = spin_component
CALL dcopy (dfftp%nnr, v%of_r (1, current_spin), 1, raux, 1)
ENDIF
ENDIF
CALL daxpy (dfftp%nnr, 1.0d0, vltot, 1, raux, 1)
ELSEIF (plot_num == 2) THEN
!
! The local pseudopotential on output
!
CALL dcopy (dfftp%nnr, vltot, 1, raux, 1)
ELSEIF (plot_num == 3) THEN
!
! The local density of states at e_fermi on output
!
IF (noncolin) CALL errore('punch_plot','not implemented yet',1)
CALL local_dos (1, lsign, kpoint, kband, spin_component, emin, emax, raux)
ELSEIF (plot_num == 4) THEN
!
! The local density of electronic entropy on output
!
IF (noncolin) CALL errore('punch_plot','not implemented yet',1)
CALL local_dos (2, lsign, kpoint, kband, spin_component, emin, emax, raux)
ELSEIF (plot_num == 5) THEN
IF (noncolin) CALL errore('punch_plot','not implemented yet',1)
#ifdef __MPI
CALL stm (sample_bias, raux1, istates)
#else
CALL stm (sample_bias, raux, istates)
#endif
WRITE (title, '(" Bias in eV = ",f10.4," # states",i4)') &
sample_bias * rytoev, istates
ELSEIF (plot_num == 6) THEN
!
! plot of the spin polarisation
!
IF (nspin == 2) THEN
CALL dcopy (dfftp%nnr, rho%of_r (1, 1), 1, raux, 1)
CALL daxpy (dfftp%nnr, - 1.d0, rho%of_r (1, 2), 1, raux, 1)
ELSE
raux(:) = 0.d0
ENDIF
ELSEIF (plot_num == 7) THEN
IF (noncolin) THEN
IF (spin_component==0) THEN
CALL local_dos (0, lsign, kpoint, kband, spin_component, emin, emax, raux)
ELSE
CALL local_dos_mag (spin_component, kpoint, kband, raux)
ENDIF
ELSE
CALL local_dos (0, lsign, kpoint, kband, spin_component, emin, emax, raux)
ENDIF
ELSEIF (plot_num == 8) THEN
IF (noncolin) &
CALL errore('punch_plot','elf+noncolin not yet implemented',1)
CALL do_elf (raux)
ELSEIF (plot_num == 9) THEN
!
! plot of the charge density minus the atomic rho
!
allocate (raux2(dfftp%nnr,nspin))
raux2 = 0.d0
call atomic_rho(raux2, nspin)
rho%of_r(:,:) = rho%of_r(:,:) - raux2
deallocate (raux2)
IF (noncolin) THEN
CALL dcopy (dfftp%nnr, rho%of_r, 1, raux, 1)
ELSE
IF (spin_component == 0) THEN
CALL dcopy (dfftp%nnr, rho%of_r (1, 1), 1, raux, 1)
DO is = 2, nspin
CALL daxpy (dfftp%nnr, 1.d0, rho%of_r (1, is), 1, raux, 1)
ENDDO
ELSE
IF (nspin == 2) current_spin = spin_component
CALL dcopy (dfftp%nnr, rho%of_r (1, current_spin), 1, raux, 1)
CALL dscal (dfftp%nnr, 0.5d0 * nspin, raux, 1)
ENDIF
ENDIF
ELSEIF (plot_num == 10) THEN
CALL local_dos (3, lsign, kpoint, kband, spin_component, emin, emax, raux)
ELSEIF (plot_num == 11) THEN
raux(:) = vltot(:)
IF (nspin == 2) THEN
rho%of_g(:,1) = rho%of_g(:,1) + rho%of_g(:,2)
rho%of_r (:,1) = rho%of_r (:,1) + rho%of_r (:,2)
nspin = 1
ENDIF
CALL v_h (rho%of_g, ehart, charge, raux)
IF (tefield.and.dipfield) CALL add_efield(raux,dummy,rho%of_r,.true.)
ELSEIF (plot_num == 12) THEN
raux=0.d0
IF (tefield) THEN
CALL add_efield(raux,dummy,rho%of_r,.true.)
ELSE
CALL infomsg ('punch_plot','e_field is not calculated')
ENDIF
ELSEIF (plot_num == 13) THEN
IF (noncolin) THEN
IF (spin_component==0) THEN
raux(:) = sqrt(rho%of_r(:,2)**2 + rho%of_r(:,3)**2 + rho%of_r(:,4)**2 )
ELSEIF (spin_component >= 1 .or. spin_component <=3) THEN
raux(:) = rho%of_r(:,spin_component+1)
ELSE
CALL errore('punch_plot','spin_component not allowed',1)
ENDIF
ELSE
CALL errore('punch_plot','noncollinear spin required',1)
ENDIF
ELSEIF (plot_num == 14 .or. plot_num == 15 .or. plot_num == 16 ) THEN
ipol = plot_num - 13
CALL polarization ( spin_component, ipol, epsilon, raux )
ELSEIF (plot_num == 17) THEN
WRITE(stdout, '(7x,a)') "Reconstructing all-electron valence charge."
! code partially duplicate from plot_num=0, should be unified
CALL init_us_1()
CALL PAW_make_ae_charge(rho)
!
IF (spin_component == 0) THEN
CALL dcopy (dfftp%nnr, rho%of_r (1, 1), 1, raux, 1)
DO is = 2, nspin
CALL daxpy (dfftp%nnr, 1.d0, rho%of_r (1, is), 1, raux, 1)
ENDDO
ELSE
IF (nspin == 2) current_spin = spin_component
CALL dcopy (dfftp%nnr, rho%of_r (1, current_spin), 1, raux, 1)
CALL dscal (dfftp%nnr, 0.5d0 * nspin, raux, 1)
ENDIF
ELSEIF (plot_num == 18) THEN
IF (noncolin) THEN
IF (spin_component==0) THEN
raux(:) = sqrt(v%of_r(:,2)**2 + v%of_r(:,3)**2 + v%of_r(:,4)**2 )
ELSEIF (spin_component >= 1 .or. spin_component <=3) THEN
raux(:) = v%of_r(:,spin_component+1)
ELSE
CALL errore('punch_plot','spin_component not allowed',1)
ENDIF
ELSE
CALL errore('punch_plot','B_xc available only when noncolin=.true.',1)
ENDIF
ELSEIF (plot_num == 19) THEN
!
! Reduced density gradient
!
IF (noncolin) CALL errore('punch_plot','rdg+noncolin not yet implemented',1)
CALL do_rdg (raux) ! in elf.f90
ELSEIF (plot_num == 20) THEN
!
! Density * second eigenvalue of Hessian of density (for coloring RDG plots)
!
IF (noncolin) CALL errore('punch_plot','rdg+noncolin not yet implemented',1)
CALL do_sl2rho (raux) ! in elf.f90
ELSE
CALL infomsg ('punch_plot', 'plot_num not implemented')
ENDIF
#ifdef __MPI
IF (.not. (plot_num == 5 ) ) CALL grid_gather (raux, raux1)
IF ( ionode ) &
CALL plot_io (filplot, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, celldm, at, &
gcutm, dual, ecutwfc, plot_num, atm, ityp, zv, tau, raux1, + 1)
DEALLOCATE (raux1)
#else
CALL plot_io (filplot, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, celldm, at,&
gcutm, dual, ecutwfc, plot_num, atm, ityp, zv, tau, raux, + 1)
#endif
DEALLOCATE (raux)
RETURN
END SUBROUTINE punch_plot
SUBROUTINE polarization ( spin_component, ipol, epsilon, raux )
!
USE kinds, ONLY : DP
USE constants, ONLY : fpi
USE fft_base, ONLY: dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE lsda_mod, ONLY : nspin
USE gvect, ONLY : gstart, ngm, nl, nlm, g, gg
USE scf, ONLY: rho
USE control_flags, ONLY : gamma_only
USE wavefunctions_module, ONLY: psic
!
IMPLICIT NONE
INTEGER :: spin_component, ipol, ig
REAL(DP) :: epsilon, raux ( dfftp%nnr)
!
IF (ipol < 1 .or. ipol > 3) CALL errore('polarization', &
'wrong component',1)
!
IF (spin_component == 0) THEN
IF (nspin == 1 .or. nspin == 4 ) THEN
psic(:) = cmplx(rho%of_r(:,1), 0.d0,kind=DP)
ELSEIF (nspin == 2) THEN
psic(:) = cmplx(rho%of_r(:,1) + rho%of_r(:,2), 0.d0,kind=DP)
ENDIF
ELSE
IF (spin_component > nspin .or. spin_component < 1) &
CALL errore('polarization', 'wrong spin component',1)
psic(:) = cmplx(rho%of_r(:,spin_component), 0.d0,kind=DP)
ENDIF
!
! transform to G space
!
CALL fwfft ('Dense', psic, dfftp)
!
IF (gstart == 2) psic (1) = (epsilon - 1.d0) / fpi
DO ig = gstart, ngm
psic (nl (ig) ) = psic (nl (ig) ) * g (ipol, ig) / gg (ig) &
/ (0.d0, 1.d0)
IF (gamma_only) psic (nlm(ig) ) = conjg ( psic (nl (ig) ) )
ENDDO
!
CALL invfft ('Dense', psic, dfftp)
!
raux (:) = dble (psic (:) )
!
RETURN
!
END SUBROUTINE polarization
espresso-5.1/PP/src/projwfc_box.f90 0000644 0001750 0001750 00000034471 12341372773 015274 0 ustar mba mba !
! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! real-space local DOS code courtesy of Guido Fratesi
!
MODULE projections_ldos
USE kinds, ONLY : DP
REAL (DP), ALLOCATABLE :: proj (:,:,:)
END MODULE projections_ldos
!
!-----------------------------------------------------------------------
SUBROUTINE projwave_boxes( filpdos, filproj, n_proj_boxes, irmin, irmax, plotboxes )
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode
USE run_info, ONLY: title
USE atom
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc
USE cell_base
USE constants, ONLY: rytoev
USE gvect
USE gvecs, ONLY: dual
USE klist, ONLY: xk, nks, nkstot
USE lsda_mod, ONLY: nspin, isk, current_spin, lsda
USE wvfct
USE control_flags, ONLY: gamma_only
USE uspp, ONLY: okvan
USE noncollin_module, ONLY: noncolin, npol
USE wavefunctions_module, ONLY: evc, psic
USE wavefunctions_module, ONLY: psic_nc
USE io_files, ONLY : iunwfc, nwordwfc
USE scf, ONLY : rho
USE projections_ldos, ONLY : proj
USE fft_base, ONLY : grid_scatter, dfftp
USE fft_interfaces, ONLY : invfft
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
!
!
IMPLICIT NONE
!
INTEGER, PARAMETER :: N_MAX_BOXES = 999
CHARACTER (len=256) :: filpdos
CHARACTER (len=*) :: filproj
INTEGER :: n_proj_boxes, irmin(3,*), irmax(3,*)
LOGICAL :: plotboxes
!
INTEGER :: ik, ibnd, i, ir, ig, ipol, ibox, ir1, ir2, ir3, c_tab, is, iunproj
INTEGER :: nri(3)
CHARACTER (len=33) :: filextension
CHARACTER (len=256):: fileout
COMPLEX(DP), ALLOCATABLE :: caux(:)
REAL(DP), ALLOCATABLE :: thetabox(:), raux(:), thetathisproc(:,:), union(:), intersection(:)
LOGICAL, ALLOCATABLE :: isInside(:,:)
REAL(DP), EXTERNAL :: DDOT
REAL(DP), ALLOCATABLE :: boxvolume(:), boxcharge(:)
!
WRITE( stdout, '(/5x,"Calling projwave_boxes .... ")')
IF ( gamma_only ) THEN
WRITE( stdout, '(5x,"gamma-point specific algorithms are used")')
ENDIF
!
IF (noncolin) THEN
WRITE( stdout, '(/5x,"Non spin-resolved DOS will be computed")')
ENDIF
!
IF (okvan) THEN
CALL errore( 'projwave_boxes', 'Augmentation contributions are currently not included to the DOS in boxes',-1)
ENDIF
!
IF ( ( n_proj_boxes > N_MAX_BOXES ) .or. ( n_proj_boxes < 1 ) ) &
CALL errore ('projwave_boxes', 'n_proj_boxes not correct', abs (n_proj_boxes) )
!
! ... Define functions with values 1.0
! ... on the specified boxes and 0.0 elsewhere.
!
ALLOCATE( thetabox (dfftp%nr1x*dfftp%nr2x*dfftp%nr3x) )
!
ALLOCATE( thetathisproc(dfftp%nnr,1:n_proj_boxes) )
!
ALLOCATE ( isInside ( max(dfftp%nr1,dfftp%nr2,dfftp%nr3), 3 ) )
!
DO ibox = 1, n_proj_boxes
!
! A. Do the three directions independently:
nri(1)=dfftp%nr1
nri(2)=dfftp%nr2
nri(3)=dfftp%nr3
DO i = 1, 3
! boxes include the points in [irmin,irmax] if irmin<=irmax
! and the points in [1,irmax] and [irmin,nr] if irmin > irmax
irmin(i,ibox)=mod(irmin(i,ibox),nri(i))
IF (irmin(i,ibox)<=0) irmin(i,ibox)=irmin(i,ibox)+nri(i)
irmax(i,ibox)=mod(irmax(i,ibox),nri(i))
IF (irmax(i,ibox)<=0) irmax(i,ibox)=irmax(i,ibox)+nri(i)
DO ir = 1, nri(i)
IF (irmin(i,ibox)<=irmax(i,ibox)) THEN
isInside(ir,i)=(ir>=irmin(i,ibox)).and.(ir<=irmax(i,ibox))
ELSE
isInside(ir,i)=(ir>=irmin(i,ibox)).or. (ir<=irmax(i,ibox))
ENDIF
ENDDO
ENDDO
!
! B. Combine the conditions for the three directions to form a box
ir=0
DO ir3 = 1, dfftp%nr3
DO ir2 = 1, dfftp%nr2
DO ir1 = 1, dfftp%nr1
ir=ir+1
IF ( isInside(ir1,1) .and. &
isInside(ir2,2) .and. &
isInside(ir3,3) ) THEN
thetabox(ir)=1._DP
ELSE
thetabox(ir)=0._DP
ENDIF
ENDDO
ENDDO
!
ENDDO
!
! C. Output the functions thetabox in the XCrySDen format,
! so that the projection boxes can be visualised.
IF ( ionode .and. plotboxes ) THEN
filextension='.box#'
! 123456
c_tab = 6
IF (ibox < 10) THEN
WRITE (filextension( c_tab : c_tab ),'(i1)') ibox
c_tab = c_tab + 1
ELSEIF (ibox < 100) THEN
WRITE (filextension( c_tab : c_tab+1 ),'(i2)') ibox
c_tab = c_tab + 2
ELSEIF (ibox < 1000) THEN
WRITE (filextension( c_tab : c_tab+2 ),'(i3)') ibox
c_tab = c_tab + 3
ELSE
CALL errore('projwave_boxes',&
'file extension not supporting so many boxes', n_proj_boxes)
ENDIF
!
fileout = trim(filpdos)//trim(filextension)//'.xsf'
OPEN (4,file=fileout,form='formatted', status='unknown')
CALL xsf_struct (alat, at, nat, tau, atm, ityp, 4)
CALL xsf_fast_datagrid_3d(thetabox(1:dfftp%nr1x*dfftp%nr2x*dfftp%nr3x),&
dfftp%nr1, dfftp%nr2, dfftp%nr3, &
dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, at, alat, 4)
CLOSE (4)
!
ENDIF
!
#ifdef __MPI
CALL grid_scatter ( thetabox(:), thetathisproc(:,ibox) )
#else
thetathisproc(:,ibox) = thetabox(1:dfftp%nnr)
#endif
!
ENDDO
!
DEALLOCATE ( isInside )
DEALLOCATE ( thetabox )
!
!
! ... For each box output the volume and the electronic charge contained
!
ALLOCATE ( boxvolume (1:n_proj_boxes) )
ALLOCATE ( boxcharge (1:n_proj_boxes) )
ALLOCATE ( raux (dfftp%nnr) )
!
! A. Integrate the volume
DO ibox = 1, n_proj_boxes
boxvolume(ibox) = sum(thetathisproc(1:dfftp%nnr,ibox))
CALL mp_sum ( boxvolume(ibox) , intra_pool_comm )
ENDDO
!
! B1. Copy the total charge density to raux
IF (noncolin) THEN
CALL DCOPY (dfftp%nnr, rho%of_r, 1, raux, 1)
ELSE
CALL DCOPY (dfftp%nnr, rho%of_r (1, 1), 1, raux, 1)
DO is = 2, nspin
CALL DAXPY (dfftp%nnr, 1.d0, rho%of_r (1, is), 1, raux, 1)
ENDDO
ENDIF
!
! B2. Integrate the charge
! the correct integral has dv = omega/(nr1*nr2*nr3)
! not omega/(nr1x*nr2x*nr3x) . PG 24 Oct 2010
DO ibox = 1, n_proj_boxes
boxcharge(ibox) = DDOT(dfftp%nnr,raux(:),1,thetathisproc(:,ibox),1) &
& * omega / (dfftp%nr1*dfftp%nr2*dfftp%nr3)
CALL mp_sum ( boxcharge(ibox) , intra_pool_comm )
ENDDO
!
! C. Write the result
IF (ionode) THEN
WRITE (stdout,*)
DO ibox = 1, n_proj_boxes
WRITE (stdout, &
'(5x,"Box #",i3," : vol ",f10.6," % = ",f14.6," (a.u.)^3; ",e13.6," elec")') &
ibox, 100* boxvolume(ibox) /(dfftp%nr1*dfftp%nr2*dfftp%nr3), &
omega* boxvolume(ibox)/(dfftp%nr1*dfftp%nr2*dfftp%nr3), boxcharge(ibox)
ENDDO
ENDIF
!
DEALLOCATE ( boxvolume , boxcharge )
!
! ... Here we sum for each k point the contribution
! ... of the wavefunctions to the charge in the specified box
!
ALLOCATE( proj(1:n_proj_boxes,nbnd,nkstot) )
proj(:,:,:)=0._DP
!
ALLOCATE( caux(dfftp%nnr) )
!
k_loop: DO ik = 1, nks
!
IF ( lsda ) current_spin = isk(ik)
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
bnd_loop: DO ibnd = 1, nbnd
!
IF (noncolin) THEN
!
psic_nc = (0.d0,0.d0)
DO ig = 1, npw
psic_nc(nl(igk(ig)),1)=evc(ig ,ibnd)
psic_nc(nl(igk(ig)),2)=evc(ig+npwx,ibnd)
ENDDO
raux=0._DP
DO ipol=1,npol
CALL invfft ('Dense', psic_nc(:,ipol), dfftp)
raux(:) = raux(:)+dble( psic_nc(:,ipol) )**2 &
+ aimag( psic_nc(:,ipol) )**2
ENDDO
!
ELSE
!
caux(1:dfftp%nnr) = (0._DP,0._DP)
DO ig = 1, npw
caux (nl (igk (ig) ) ) = evc (ig, ibnd)
ENDDO
IF (gamma_only) THEN
DO ig = 1, npw
caux (nlm(igk (ig) ) ) = conjg(evc (ig, ibnd))
ENDDO
ENDIF
CALL invfft ('Dense', caux, dfftp)
!
raux(:) = dble( caux(:) )**2 + aimag( caux(:) )**2
!
ENDIF
!
! The contribution of this wavefunction to the LDOS
! integrated in the volume is the projection of the
! squared wfc on a function =1 in the volume itself:
!
DO ibox = 1, n_proj_boxes
proj(ibox,ibnd,ik) = DDOT(dfftp%nnr,raux(:),1,thetathisproc(:,ibox),1) &
& / (dfftp%nr1*dfftp%nr2*dfftp%nr3)
ENDDO
!
ENDDO bnd_loop
!
CALL mp_sum ( proj(:,:,ik) , intra_pool_comm )
!
ENDDO k_loop
!
DEALLOCATE ( caux )
DEALLOCATE ( raux )
DEALLOCATE ( thetathisproc )
!
! vector proj is distributed across the pools
! collect data for all k-points to the first pool
!
CALL poolrecover (proj, n_proj_boxes*nbnd, nkstot, nks)
!
! Output the projections
IF ( ionode ) THEN
IF (filproj/=' ') THEN
iunproj=33
CALL write_io_header(filproj, iunproj, title, dfftp%nr1x, dfftp%nr2x, &
dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, &
celldm, at, gcutm, dual, ecutwfc, nkstot,nbnd,natomwfc)
DO ibox = 1, n_proj_boxes
WRITE (iunproj,'(3i6)') ibox, n_proj_boxes
WRITE (iunproj,'(i6,i6,f9.4,e13.6)') &
((ik,ibnd,et(ibnd,ik)*rytoev,proj(ibox,ibnd,ik),ibnd=1,nbnd),ik=1,nkstot)
ENDDO
CLOSE (iunproj)
ENDIF
ENDIF
!
RETURN
!
END SUBROUTINE projwave_boxes
!
!-----------------------------------------------------------------------
SUBROUTINE partialdos_boxes(Emin, Emax, DeltaE, kresolveddos, filpdos, n_proj_boxes)
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE klist, ONLY: wk, nkstot, degauss, ngauss, lgauss
USE lsda_mod, ONLY: nspin, isk, current_spin
USE wvfct, ONLY: et, nbnd
USE constants, ONLY: rytoev
USE projections_ldos, ONLY: proj
!
IMPLICIT NONE
CHARACTER (len=256) :: filpdos
REAL(DP) :: Emin, Emax, DeltaE
LOGICAL :: kresolveddos
INTEGER :: n_proj_boxes
!
CHARACTER (len=33) :: filextension
CHARACTER (len=256):: fileout
!
INTEGER :: ik, ibnd, ne, ie_mid, ie_delta, ie, is, nkseff, ikeff, ibox, nspin0
REAL(DP) :: etev, delta, Elw, Eup, wkeff
REAL(DP), ALLOCATABLE :: dostot(:,:,:), dosbox(:,:,:,:), dosboxtot(:,:,:)
REAL(DP), EXTERNAL :: w0gauss
!
! find band extrema
!
Elw = et (1, 1)
Eup = et (nbnd, 1)
DO ik = 2, nkstot
Elw = min (Elw, et (1, ik) )
Eup = max (Eup, et (nbnd, ik) )
ENDDO
IF (degauss/=0.d0) THEN
Eup = Eup + 3d0 * degauss
Elw = Elw - 3d0 * degauss
ENDIF
Emin = max (Emin/rytoev, Elw)
Emax = min (Emax/rytoev, Eup)
DeltaE = DeltaE/rytoev
ne = nint ( (Emax - Emin) / DeltaE+0.500001d0)
!
IF (nspin==2) THEN
nspin0 = 2
ELSE
nspin0 = 1
ENDIF
!
IF (kresolveddos) THEN
IF ( nspin==2 ) THEN
nkseff=nkstot/2
ELSE
nkseff=nkstot
ENDIF
ELSE
nkseff=1
ENDIF
!
ALLOCATE (dosbox(0:ne,1:n_proj_boxes,nspin0,nkseff))
ALLOCATE (dostot(0:ne,nspin0,nkseff), dosboxtot(0:ne,nspin0,nkseff) )
dosbox(:,:,:,:) = 0.d0
dostot(:,:,:) = 0.d0
dosboxtot(:,:,:)= 0.d0
current_spin = 1
ie_delta = 5 * degauss / DeltaE + 1
!
DO ik = 1,nkstot
!
IF (kresolveddos) THEN
! set equal weight to all k-points
wkeff=1.D0
!
IF (( nspin==2 ).AND.( isk(ik)==2 )) THEN
ikeff=ik-nkstot/2
ELSE
ikeff=ik
ENDIF
ELSE
! use true weights
wkeff=wk(ik)
! contributions from all k-points are summed in pdos(:,:,:,ikeff)
ikeff=1
ENDIF
!
IF ( nspin == 2 ) current_spin = isk ( ik )
DO ibnd = 1, nbnd
etev = et(ibnd,ik)
ie_mid = nint( (etev-Emin)/DeltaE )
DO ie = max(ie_mid-ie_delta, 0), min(ie_mid+ie_delta, ne)
delta = w0gauss((Emin+DeltaE*ie-etev)/degauss,ngauss) &
/ degauss / rytoev
!
DO ibox = 1, n_proj_boxes
dosbox(ie,ibox,current_spin,ikeff) = &
dosbox(ie,ibox,current_spin,ikeff) + &
wkeff * delta * proj (ibox, ibnd, ik)
ENDDO
!
! dostot(:,ns,ik) = total DOS (states/eV) for spin "ns"
! for k-point "ik" (or summed over all kp)
!
dostot(ie,current_spin,ikeff) = dostot(ie,current_spin,ikeff) + &
wkeff * delta
ENDDO
ENDDO
ENDDO
!
! dosboxtot(:,ns,ik) = sum of all projected DOS
!
DO ik=1,nkseff
DO is=1,nspin0
DO ie=0,ne
dosboxtot(ie,is,ik) = sum(dosbox(ie,1:n_proj_boxes,is,ik))
ENDDO
ENDDO
ENDDO
!
fileout = trim(filpdos)//'.ldos_boxes'
!
OPEN (4,file=fileout,form='formatted', &
status='unknown')
IF (kresolveddos) THEN
WRITE (4,'("# ik ",$)')
ELSE
WRITE (4,'("#",$)')
ENDIF
IF (nspin0 == 2) THEN
WRITE (4,'(" E (eV) tot_up(E) tot_dw(E) totldos_up totldos_dw ",$)')
ELSE
WRITE (4,'(" E (eV) tot(E) totldos ",$)')
ENDIF
DO ibox=1, n_proj_boxes
IF (nspin0 == 2) THEN
WRITE(4,'("#",i3," up(E) ",$)') ibox
WRITE(4,'("#",i3," dw(E) ",$)') ibox
ELSE
WRITE(4,'("#",i3," (E) ",$)') ibox
ENDIF
ENDDO
WRITE (4,*)
DO ik=1,nkseff
DO ie= 0, ne
IF (kresolveddos) THEN
WRITE (4,'(i5," ",$)') ik
ENDIF
etev = Emin + ie * DeltaE
WRITE (4,'(f7.3,4(2e11.3),999(2e11.3))') etev*rytoev, &
dostot(ie,1:nspin0,ik), dosboxtot(ie,1:nspin0,ik), &
( dosbox(ie,ibox,1:nspin0,ik), ibox = 1, n_proj_boxes )
ENDDO
IF (kresolveddos) WRITE (4,*)
ENDDO
CLOSE (4)
DEALLOCATE (dostot, dosboxtot)
DEALLOCATE (dosbox)
!
DEALLOCATE (proj)
!
RETURN
END SUBROUTINE partialdos_boxes
espresso-5.1/PP/src/compute_ppsi.f90 0000644 0001750 0001750 00000027506 12341372773 015462 0 ustar mba mba
!
! Copyright (C) 2006 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
SUBROUTINE compute_ppsi (ppsi, ppsi_us, ik, ipol, nbnd_occ, current_spin)
!----------------------------------------------------------------------
!
! On output: ppsi contains P_c^+ p | psi_ik > for the ipol cartesian
! coordinate
! ppsi_us contains the additional term required for US PP.
! See J. Chem. Phys. 120, 9935 (2004) Eq. 10.
!
! (vkb,evc,igk must be set)
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE cell_base, ONLY : tpiba
USE io_global, ONLY : stdout
USE wavefunctions_module, ONLY : evc
USE wvfct, ONLY : et, nbnd, npwx, npw, igk, g2kin
USE uspp, ONLY : nkb, vkb, deeq, qq, qq_so, deeq_nc, okvan
USE spin_orb, ONLY : lspinorb
USE lsda_mod, ONLY : nspin
USE gvect, ONLY : g
USE klist, ONLY : xk, nks
USE noncollin_module, ONLY : noncolin, npol
USE becmod, ONLY : bec_type, becp, calbec
USE uspp_param, ONLY : nh, nhm
IMPLICIT NONE
!
INTEGER, INTENT(in) :: ipol, ik, nbnd_occ, current_spin
!
COMPLEX(DP) :: ppsi(npwx,npol,nbnd_occ), ppsi_us(npwx,npol,nbnd_occ)
! Local variables
!
INTEGER :: ig, na, ibnd, ikb, jkb, nt, ih, jh, ip, ijkb0
! counters
REAL(DP), ALLOCATABLE :: gk (:,:)
! the derivative of |k+G|
REAL(DP) :: vers(3)
COMPLEX(DP), ALLOCATABLE :: ps2(:,:,:), dvkb (:,:), dvkb1 (:,:), &
work (:,:), becp2(:,:), becp2_nc(:,:,:), psc(:,:,:,:), ps(:), &
ps_nc(:,:), dpqq_so(:,:,:,:,:)
REAL(DP), ALLOCATABLE :: dpqq(:,:,:,:)
COMPLEX(DP), EXTERNAL :: zdotc
!
ALLOCATE (work ( npwx, max(nkb,1)))
ALLOCATE (gk ( 3, npwx))
IF (nkb > 0) THEN
IF (noncolin) THEN
ALLOCATE (becp2_nc (nkb, npol, nbnd))
ELSE
ALLOCATE (becp2 (nkb, nbnd))
ENDIF
ALLOCATE (dvkb (npwx, nkb))
ALLOCATE (dvkb1(npwx, nkb))
dvkb (:,:) = (0.d0, 0.d0)
dvkb1(:,:) = (0.d0, 0.d0)
ENDIF
DO ig = 1, npw
gk (1, ig) = (xk (1, ik) + g (1, igk (ig) ) ) * tpiba
gk (2, ig) = (xk (2, ik) + g (2, igk (ig) ) ) * tpiba
gk (3, ig) = (xk (3, ik) + g (3, igk (ig) ) ) * tpiba
g2kin (ig) = gk (1, ig) **2 + gk (2, ig) **2 + gk (3, ig) **2
ENDDO
!
! this is the kinetic contribution to p : (k+G)_ipol * psi
!
DO ip=1,npol
DO ibnd = 1, nbnd_occ
DO ig = 1, npw
ppsi(ig,ip,ibnd)=gk(ipol,ig)*evc(ig+npwx*(ip-1),ibnd)
ENDDO
ENDDO
ENDDO
!
! and this is the contribution from nonlocal pseudopotentials
!
CALL gen_us_dj (ik, dvkb)
vers=0.d0
vers(ipol)=1.d0
CALL gen_us_dy (ik, vers, dvkb1)
DO ig = 1, npw
IF (g2kin (ig) < 1.0d-10) THEN
gk (1, ig) = 0.d0
gk (2, ig) = 0.d0
gk (3, ig) = 0.d0
ELSE
gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) )
gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) )
gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) )
ENDIF
ENDDO
jkb = 0
DO nt = 1, ntyp
DO na = 1, nat
IF (nt == ityp (na)) THEN
DO ikb = 1, nh (nt)
jkb = jkb + 1
DO ig = 1, npw
work (ig,jkb)=dvkb1(ig,jkb)+dvkb(ig,jkb)*gk(ipol,ig)
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
DEALLOCATE (gk)
IF (noncolin) THEN
CALL calbec ( npw, work, evc, becp2_nc )
ELSE
CALL calbec ( npw, work, evc, becp2 )
ENDIF
ijkb0 = 0
IF (noncolin) THEN
ALLOCATE (psc( nkb, 2, nbnd_occ, 2))
psc=(0.d0,0.d0)
ELSE
ALLOCATE (ps2( nkb, nbnd_occ, 2))
ps2=(0.d0,0.d0)
ENDIF
DO nt = 1, ntyp
DO na = 1, nat
IF (nt == ityp (na)) THEN
DO ih = 1, nh (nt)
ikb = ijkb0 + ih
DO jh = 1, nh (nt)
jkb = ijkb0 + jh
DO ibnd = 1, nbnd_occ
IF (noncolin) THEN
IF (lspinorb) THEN
psc(ikb,1,ibnd,1)=psc(ikb,1,ibnd,1)+(0.d0,-1.d0)* &
(becp2_nc(jkb,1,ibnd)*(deeq_nc(ih,jh,na,1) &
-et(ibnd,ik)*qq_so(ih,jh,1,nt) )+ &
becp2_nc(jkb,2,ibnd)*(deeq_nc(ih,jh,na,2)- &
et(ibnd,ik)* qq_so(ih,jh,2,nt) ) )
psc(ikb,2,ibnd,1)=psc(ikb,2,ibnd,1)+(0.d0,-1.d0)* &
(becp2_nc(jkb,1,ibnd)*(deeq_nc(ih,jh,na,3) &
-et(ibnd,ik)*qq_so(ih,jh,3,nt) )+ &
becp2_nc(jkb,2,ibnd)*(deeq_nc(ih,jh,na,4)- &
et(ibnd,ik)* qq_so(ih,jh,4,nt) ) )
psc(ikb,1,ibnd,2)=psc(ikb,1,ibnd,2)+(0.d0,-1.d0)* &
(becp%nc(jkb,1,ibnd)*(deeq_nc(ih,jh,na,1) &
-et(ibnd,ik)*qq_so(ih,jh,1,nt) )+ &
becp%nc(jkb,2,ibnd)*(deeq_nc(ih,jh,na,2)- &
et(ibnd,ik)* qq_so(ih,jh,2,nt) ) )
psc(ikb,2,ibnd,2)=psc(ikb,2,ibnd,2)+(0.d0,-1.d0)* &
(becp%nc(jkb,1,ibnd)*(deeq_nc(ih,jh,na,3) &
-et(ibnd,ik)*qq_so(ih,jh,3,nt) )+ &
becp%nc(jkb,2,ibnd)*(deeq_nc(ih,jh,na,4)- &
et(ibnd,ik)* qq_so(ih,jh,4,nt) ) )
ELSE
psc(ikb,1,ibnd,1)=psc(ikb,1,ibnd,1)+ (0.d0,-1.d0)* &
( becp2_nc(jkb,1,ibnd)*(deeq_nc(ih,jh,na,1) &
-et(ibnd,ik)*qq(ih,jh,nt)) + &
becp2_nc(jkb,2,ibnd)*deeq_nc(ih,jh,na,2) )
psc(ikb,2,ibnd,1)=psc(ikb,2,ibnd,1)+ (0.d0,-1.d0)* &
( becp2_nc(jkb,2,ibnd)*(deeq_nc(ih,jh,na,4) &
-et(ibnd,ik)*qq(ih,jh,nt))+ &
becp2_nc(jkb,1,ibnd)*deeq_nc(ih,jh,na,3) )
psc(ikb,1,ibnd,2)=psc(ikb,1,ibnd,2)+ (0.d0,-1.d0)* &
( becp%nc(jkb,1,ibnd)*(deeq_nc(ih,jh,na,1) &
-et(ibnd,ik)*qq(ih,jh,nt))+ &
becp%nc(jkb,2,ibnd)*deeq_nc(ih,jh,na,2) )
psc(ikb,2,ibnd,2)=psc(ikb,2,ibnd,2)+ (0.d0,-1.d0)* &
( becp%nc(jkb,2,ibnd)*(deeq_nc(ih,jh,na,4) &
-et(ibnd,ik)*qq(ih,jh,nt))+ &
becp%nc(jkb,1,ibnd)*deeq_nc(ih,jh,na,3) )
ENDIF
ELSE
ps2(ikb,ibnd,1) = ps2(ikb,ibnd,1)+ becp2(jkb,ibnd)* &
(0.d0,-1.d0)*(deeq(ih,jh,na,current_spin) &
-et(ibnd,ik)*qq(ih,jh,nt))
ps2(ikb,ibnd,2) = ps2(ikb,ibnd,2) +becp%k(jkb,ibnd) * &
(0.d0,-1.d0)*(deeq(ih,jh,na,current_spin)&
-et(ibnd,ik)*qq(ih,jh,nt))
ENDIF
ENDDO
ENDDO
ENDDO
ijkb0=ijkb0+nh(nt)
ENDIF
ENDDO
ENDDO
IF (ikb /= nkb .or. jkb /= nkb) CALL errore ('compute_ppsi', &
'unexpected error',1)
IF (nkb>0) THEN
IF (noncolin) THEN
CALL zgemm( 'N', 'N', npwx, nbnd_occ*npol, nkb, &
(0.d0,0.5d0), vkb, npwx, psc(1,1,1,1), nkb, (1.d0,0.d0), &
ppsi, npwx )
CALL zgemm( 'N', 'N', npwx, nbnd_occ*npol, nkb, &
(0.d0,0.5d0), work, npwx, psc(1,1,1,2), nkb, (1.d0,0.d0), &
ppsi, npwx )
ELSE
CALL zgemm( 'N', 'N', npw, nbnd_occ, nkb, &
(0.d0,0.5d0), vkb(1,1), npwx, ps2(1,1,1), nkb, (1.d0,0.0d0), &
ppsi, npwx )
CALL zgemm( 'N', 'N', npw, nbnd_occ, nkb, &
(0.d0,0.5d0), work(1,1), npwx, ps2(1,1,2), nkb, (1.d0,0.0d0), &
ppsi, npwx )
ENDIF
ENDIF
IF (noncolin) THEN
DEALLOCATE (psc)
ELSE
DEALLOCATE (ps2)
ENDIF
!
! ppsi contains p - i/2 [x, V_{nl}-eS] psi_v for the ipol polarization
!
! In the US case there is another term in the matrix element.
! This term has to be multiplied by the difference of the eigenvalues,
! so it is calculated separately here and multiplied in the calling
! routine.
IF (okvan) THEN
ppsi_us=(0.d0,0.d0)
ALLOCATE (dpqq( nhm, nhm, 3, ntyp))
CALL compute_qdipol(dpqq,ipol)
IF (noncolin) THEN
ALLOCATE (ps_nc(nbnd_occ,npol))
IF (lspinorb) THEN
ALLOCATE (dpqq_so( nhm, nhm, nspin, 3, ntyp))
CALL compute_qdipol_so(dpqq, dpqq_so,ipol)
ENDIF
ELSE
ALLOCATE (ps(nbnd_occ))
ENDIF
ijkb0 = 0
DO nt = 1, ntyp
DO na = 1, nat
IF (ityp(na)==nt) THEN
DO ih = 1, nh (nt)
ikb = ijkb0 + ih
IF (noncolin) THEN
ps_nc = (0.d0,0.d0)
ELSE
ps = (0.d0,0.d0)
ENDIF
DO jh = 1, nh (nt)
jkb = ijkb0 + jh
DO ibnd=1, nbnd_occ
IF (noncolin) THEN
DO ip=1,npol
IF (lspinorb) THEN
ps_nc(ibnd,ip)=ps_nc(ibnd,ip) + &
(0.d0,1.d0)*(becp2_nc(jkb,1,ibnd)* &
qq_so(ih,jh,1+(ip-1)*2,nt) + &
becp2_nc(jkb,2,ibnd) * &
qq_so(ih,jh,2+(ip-1)*2,nt) ) &
+ becp%nc(jkb,1,ibnd)* &
dpqq_so(ih,jh,1+(ip-1)*2,ipol,nt) &
+ becp%nc(jkb,2,ibnd)* &
dpqq_so(ih,jh,2+(ip-1)*2,ipol,nt)
ELSE
ps_nc(ibnd,ip)=ps_nc(ibnd,ip)+ &
becp2_nc(jkb,ip,ibnd)*(0.d0,1.d0)* &
qq(ih,jh,nt)+becp%nc(jkb,ip,ibnd) &
*dpqq(ih,jh,ipol,nt)
ENDIF
ENDDO
ELSE
ps(ibnd) = ps(ibnd) + becp2(jkb,ibnd) * &
(0.d0,1.d0) * qq(ih,jh,nt) + &
becp%k(jkb,ibnd) * dpqq(ih,jh,ipol,nt)
ENDIF
ENDDO
ENDDO
DO ibnd = 1, nbnd_occ
IF (noncolin) THEN
DO ip=1,npol
CALL zaxpy(npw,ps_nc(ibnd,ip),vkb(1,ikb),1,&
ppsi_us(1,ip,ibnd),1)
ENDDO
ELSE
CALL zaxpy(npw,ps(ibnd),vkb(1,ikb),1,ppsi_us(1,1,ibnd),1)
ENDIF
ENDDO
ENDDO
ijkb0=ijkb0+nh(nt)
ENDIF
ENDDO
ENDDO
IF (jkb/=nkb) CALL errore ('compute_ppsi', 'unexpected error', 1)
IF (noncolin) THEN
DEALLOCATE(ps_nc)
ELSE
DEALLOCATE(ps)
ENDIF
ENDIF
IF (nkb > 0) THEN
DEALLOCATE (dvkb1, dvkb)
IF (noncolin) THEN
DEALLOCATE(becp2_nc)
ELSE
DEALLOCATE(becp2)
ENDIF
ENDIF
DEALLOCATE (work)
RETURN
END SUBROUTINE compute_ppsi
espresso-5.1/PP/src/local_dos1d.f90 0000644 0001750 0001750 00000016453 12341372773 015136 0 ustar mba mba
!
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!--------------------------------------------------------------------
SUBROUTINE local_dos1d (ik, kband, plan)
!--------------------------------------------------------------------
!
! calculates |psi|^2 for band kband at point ik
!
USE kinds, ONLY: dp
USE cell_base, ONLY: omega
USE ions_base, ONLY: nat, ntyp=>nsp, ityp
USE fft_base, ONLY: dffts, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvecs, ONLY : nls, doublegrid
USE lsda_mod, ONLY: current_spin
USE uspp, ONLY: becsum, indv, nhtol, nhtoj
USE uspp_param, ONLY: upf, nh, nhm
USE wvfct, ONLY: npw, npwx, wg, igk
USE noncollin_module, ONLY: noncolin, npol
USE spin_orb, ONLY: lspinorb, fcoef
USE wavefunctions_module, ONLY: evc, psic, psic_nc
USE becmod, ONLY: bec_type, becp
IMPLICIT NONE
!
! input variables
!
INTEGER :: ik, kband
! input: the k point
! input: the band
real(DP) :: plan (dfftp%nr3)
! output: the planar average of this state
!
! Additional local variables for Ultrasoft PP's
!
INTEGER :: ikb, jkb, ijkb0, ih, jh, na, ijh, ipol, np
! counter on beta functions
! counter on beta functions
! auxiliary variable for ijkb0
! counter on solid beta functions
! counter on solid beta functions
! counter on atoms
! counter on composite beta functions
! the pseudopotential
!
! And here the local variables
!
INTEGER :: ir, ig, ibnd, is1, is2, kkb, kh
! counter on 3D r points
! counter on spin polarizations
! counter on g vectors
! counter on bands
real(DP) :: w1
! the weight of one k point
real(DP), ALLOCATABLE :: aux (:)
! auxiliary for rho
COMPLEX(DP), ALLOCATABLE :: prho (:), be1(:,:), be2(:,:)
! complex charge for fft
ALLOCATE (prho(dfftp%nnr))
ALLOCATE (aux(dfftp%nnr))
IF (lspinorb) THEN
ALLOCATE(be1(nhm,2))
ALLOCATE(be2(nhm,2))
ENDIF
aux(:) = 0.d0
becsum(:,:,:) = 0.d0
wg (kband, ik) = 1.d0
!
!
! First compute the square modulus of the state kband,ik on the smooth
! mesh
!
IF (noncolin) THEN
psic_nc = (0.d0,0.d0)
DO ig = 1, npw
psic_nc (nls (igk (ig) ), 1 ) = evc (ig , kband)
psic_nc (nls (igk (ig) ), 2 ) = evc (ig+npwx, kband)
ENDDO
DO ipol=1,npol
CALL invfft ('Wave', psic_nc(:,ipol), dffts)
ENDDO
w1 = wg (kband, ik) / omega
DO ipol=1,npol
DO ir = 1, dffts%nnr
aux(ir) = aux(ir) + w1 * ( dble(psic_nc(ir,ipol))**2 + &
aimag(psic_nc(ir,ipol))**2 )
ENDDO
ENDDO
ELSE
psic(1:dffts%nnr) = (0.d0,0.d0)
DO ig = 1, npw
psic (nls (igk (ig) ) ) = evc (ig, kband)
ENDDO
CALL invfft ('Wave', psic, dffts)
w1 = wg (kband, ik) / omega
DO ir = 1, dffts%nnr
aux(ir) = aux(ir) + w1 * (dble(psic(ir))**2 + aimag(psic(ir))**2)
ENDDO
ENDIF
!
! If we have a US pseudopotential we compute here the becsum term
!
ibnd = kband
w1 = wg (ibnd, ik)
ijkb0 = 0
DO np = 1, ntyp
IF (upf(np)%tvanp) THEN
DO na = 1, nat
IF (ityp (na) == np) THEN
IF (noncolin) THEN
IF (upf(np)%has_so) THEN
be1=(0.d0,0.d0)
be2=(0.d0,0.d0)
DO ih = 1, nh(np)
ikb = ijkb0 + ih
DO kh = 1, nh(np)
IF ((nhtol(kh,np)==nhtol(ih,np)).and. &
(nhtoj(kh,np)==nhtoj(ih,np)).and. &
(indv(kh,np)==indv(ih,np))) THEN
kkb=ijkb0 + kh
DO is1=1,2
DO is2=1,2
be1(ih,is1)=be1(ih,is1)+ &
fcoef(ih,kh,is1,is2,np)* &
becp%nc(kkb,is2,ibnd)
be2(ih,is1)=be2(ih,is1)+ &
fcoef(kh,ih,is2,is1,np)* &
conjg(becp%nc(kkb,is2,ibnd))
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
ENDIF
ENDIF
ijh = 1
DO ih = 1, nh (np)
ikb = ijkb0 + ih
IF (noncolin) THEN
IF (upf(np)%has_so) THEN
becsum(ijh,na,1)=becsum(ijh,na,1)+ w1* &
(be1(ih,1)*be2(ih,1)+be1(ih,2)*be2(ih,2))
ELSE
DO ipol=1,npol
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + w1 * &
dble( conjg(becp%nc(ikb,ipol,ibnd)) * &
becp%nc(ikb,ipol,ibnd) )
ENDDO
ENDIF
ELSE
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + w1 * &
dble( conjg(becp%k(ikb,ibnd)) * becp%k(ikb,ibnd) )
ENDIF
ijh = ijh + 1
DO jh = ih + 1, nh (np)
jkb = ijkb0 + jh
IF (noncolin) THEN
IF (upf(np)%has_so) THEN
becsum(ijh,na,1)=becsum(ijh,na,1) &
+ w1*((be1(jh,1)*be2(ih,1)+ &
be1(jh,2)*be2(ih,2))+ &
(be1(ih,1)*be2(jh,1)+ &
be1(ih,2)*be2(jh,2)) )
ELSE
DO ipol=1,npol
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + w1 * 2.d0 * &
dble( conjg(becp%nc(ikb,ipol,ibnd)) &
* becp%nc(jkb,ipol,ibnd) )
ENDDO
ENDIF
ELSE
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + w1 * 2.d0 * &
dble( conjg(becp%k(ikb,ibnd)) * becp%k(jkb,ibnd) )
ENDIF
ijh = ijh + 1
ENDDO
ENDDO
ijkb0 = ijkb0 + nh (np)
ENDIF
ENDDO
ELSE
DO na = 1, nat
IF (ityp (na) ==np) ijkb0 = ijkb0 + nh (np)
ENDDO
ENDIF
ENDDO
!
! Interpolate on the thick mesh and pass to reciprocal space
!
IF (doublegrid) THEN
CALL interpolate (aux, aux, 1)
ENDIF
DO ir = 1, dfftp%nnr
prho (ir) = cmplx(aux (ir), 0.d0,kind=DP)
ENDDO
CALL fwfft ('Dense', prho, dfftp)
!
! Here we add the US contribution to the charge for the atoms which n
! it. Or compute the planar average in the NC case.
!
CALL addusdens1d (plan, prho)
!
DEALLOCATE (aux)
DEALLOCATE (prho)
IF (lspinorb) THEN
DEALLOCATE(be1)
DEALLOCATE(be2)
ENDIF
!
RETURN
END SUBROUTINE local_dos1d
espresso-5.1/PP/src/write_p_avg.f90 0000644 0001750 0001750 00000012705 12341372773 015254 0 ustar mba mba !
! Copyright (C) 2006-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE write_p_avg(filp, spin_component, firstk, lastk)
!---------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE cell_base, ONLY : tpiba2, at, bg, ibrav
USE constants, ONLY : rytoev
USE gvect, ONLY : ngm, nl, g
USE lsda_mod, ONLY : nspin
USE ener, ONLY : ef
USE wvfct, ONLY : et, nbnd, npwx, npw, igk, g2kin, ecutwfc
USE klist, ONLY : xk, nks, nkstot
USE io_files, ONLY : nwordwfc, iunwfc
USE uspp, ONLY : nkb, vkb, okvan
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE noncollin_module, ONLY : noncolin, npol
USE ldaU, ONLY : lda_plus_u
USE wavefunctions_module, ONLY : evc
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : intra_bgrp_comm
USE mp_world, ONLY : world_comm
!
IMPLICIT NONE
!
INTEGER :: spin_component, nks1, nks2, firstk, lastk
INTEGER :: iunout, ios, ik, ibnd, jbnd, ipol, nbnd_occ
COMPLEX(DP) :: zdotc
COMPLEX(DP), ALLOCATABLE :: ppsi(:,:), ppsi_us(:,:), matp(:,:,:)
CHARACTER (len=256) :: filp, namefile
!
IF (lda_plus_u) CALL errore('write_p_avg', &
'write_p_avg not working with LDA+U',1)
ALLOCATE(matp(nbnd,nbnd,3))
CALL allocate_bec_type ( nkb, nbnd, becp)
IF (nspin==1.or.nspin==4) THEN
nks1=max(1,firstk)
nks2=min(nkstot, lastk)
IF (spin_component /= 1) &
CALL errore('write_p_avg','incorrect spin_component',1)
ELSEIF (nspin==2) THEN
IF (spin_component == 1) THEN
nks1=max(1,firstk)
nks2=min(nks/2,lastk)
ELSEIF (spin_component==2) THEN
nks1=nks/2 + max(1,firstk)
nks2=nks/2 + min(nks/2,lastk)
ELSE
CALL errore('write_p_avg','incorrect spin_component',1)
ENDIF
ENDIF
ios = 0
IF ( ionode ) THEN
iunout=58
namefile=trim(filp)
OPEN (unit = iunout, file = namefile, status = 'unknown', form = &
'formatted', iostat = ios)
REWIND (iunout)
ENDIF
CALL mp_bcast (ios, ionode_id, world_comm)
IF ( ios/=0 ) CALL errore ('write_p_avg', 'Opening filband file', abs (ios) )
DO ik = nks1, nks2
!
! Compute the number of occupated bands at this k point
!
DO ibnd = 1, nbnd
IF (et (ibnd, ik)<=ef) nbnd_occ = ibnd
ENDDO
IF (nbnd_occ==nbnd) WRITE( stdout, '(5x,/,&
&"No empty band at point ", i4,3f10.5)') &
ik, (xk (ipol, ik) , ipol = 1, 3)
!
ALLOCATE(ppsi(npwx*npol,nbnd_occ))
IF (okvan) ALLOCATE(ppsi_us(npwx*npol,nbnd_occ))
!
! prepare the indices of this k point
!
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, &
igk, g2kin)
!
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
!
! read eigenfunctions
!
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
IF (noncolin) THEN
CALL calbec ( npw, vkb, evc, becp, nbnd_occ )
ELSE
CALL calbec ( npw, vkb, evc, becp, nbnd_occ )
ENDIF
DO ipol=1,3
CALL compute_ppsi(ppsi, ppsi_us, ik, ipol, nbnd_occ, spin_component)
DO ibnd=nbnd_occ+1,nbnd
DO jbnd=1,nbnd_occ
IF (noncolin) THEN
matp(ibnd-nbnd_occ,jbnd,ipol)= &
zdotc(npwx*npol,evc(1,ibnd),1,ppsi(1,jbnd),1)
IF (okvan) THEN
matp(ibnd-nbnd_occ,jbnd,ipol)= &
matp(ibnd-nbnd_occ,jbnd,ipol)+ &
(0.d0,0.5d0)*(et(ibnd,ik)-et(jbnd,ik))* &
(zdotc(npwx*npol,evc(1,ibnd),1,ppsi_us(1,jbnd),1) )
ENDIF
ELSE
matp(ibnd-nbnd_occ,jbnd,ipol)= &
zdotc(npw,evc(1,ibnd),1,ppsi(1,jbnd),1)
IF (okvan) THEN
matp(ibnd-nbnd_occ,jbnd,ipol)= &
matp(ibnd-nbnd_occ,jbnd,ipol) + &
(0.d0,0.5d0)*zdotc(npw,evc(1,ibnd),1,ppsi_us(1,jbnd),1)* &
(et(ibnd,ik)-et(jbnd,ik))
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO
DEALLOCATE(ppsi)
IF (okvan) DEALLOCATE(ppsi_us)
CALL mp_sum(matp, intra_bgrp_comm)
IF (ionode) THEN
IF (ik == nks1) &
WRITE (iunout, '(" &p_mat nbnd=",i4,", nks=",i4," /")') &
nbnd, nks2-nks1+1
WRITE (iunout, '(10x,3f10.6,i7)') xk(1,ik),xk(2,ik),xk(3,ik), &
nbnd_occ
DO ipol=1,3
WRITE (iunout, '(i3)') ipol
DO ibnd=nbnd_occ+1,nbnd
WRITE (iunout, '(5f15.8)') &
(abs(matp(ibnd-nbnd_occ,jbnd,ipol))**2, jbnd=1,nbnd_occ)
ENDDO
ENDDO
ENDIF
ENDDO
IF (ionode) THEN
CLOSE(iunout)
ENDIF
DEALLOCATE(matp)
!
RETURN
END SUBROUTINE write_p_avg
espresso-5.1/PP/src/do_shift_ew.f90 0000644 0001750 0001750 00000012656 12341372773 015245 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE do_shift_ew (alat, nat, ntyp, ityp, zv, delta_zv, at, bg, tau, &
omega, g, gg, ngm, gcutm, gstart, gamma_only, shift_ion)
!-----------------------------------------------------------------------
!
! Calculates Ewald energy with both G- and R-space terms.
! Determines optimal alpha. Should hopefully work for any structure.
!
!
USE kinds, ONLY : DP
USE constants, ONLY : tpi, e2
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! first the dummy variables
!
INTEGER :: nat, ntyp, ityp (nat), ngm, gstart
! input: number of atoms in the unit cell
! input: number of different types of atoms
! input: the type of each atom
! input: number of plane waves for G sum
! input: first non-zero G vector
LOGICAL :: gamma_only
real(DP) :: tau (3, nat), g (3, ngm), gg (ngm), zv (ntyp), &
at (3, 3), bg (3, 3), omega, alat, gcutm, delta_zv(ntyp), &
shift_ion(nat)
! input: the positions of the atoms in the cell
! input: the coordinates of G vectors
! input: the square moduli of G vectors
! input: the charge of each type of atoms
! input: the direct lattice vectors
! input: the reciprocal lattice vectors
! input: the volume of the unit cell
! input: lattice parameter
! input: cut-off of g vectors
real(DP) :: ewald
! output: the ewald energy
!
! here the local variables
!
INTEGER, PARAMETER :: mxr = 50
! the maximum number of R vectors included in r
INTEGER :: ng, nr, na, nb, nt, nrm, ipol
! counter over reciprocal G vectors
! counter over direct vectors
! counter on atoms
! counter on atoms
! counter on atomic types
! number of R vectors included in r sum
! counter on polarization
real(DP) :: charge, tpiba2, ewaldg, ewaldr, dtau (3), alpha, &
r (3, mxr), r2 (mxr), rmax, rr, upperbound, fact, arg
! total ionic charge in the cell
! length in reciprocal space
! ewald energy computed in reciprocal space
! ewald energy computed in real space
! the difference tau_s - tau_s'
! alpha term in ewald sum
! input of the rgen routine ( not used here )
! the square modulus of R_j-tau_s-tau_s'
! the maximum radius to consider real space sum
! buffer variable
! used to optimize alpha
COMPLEX(DP), ALLOCATABLE :: rhon(:)
real(DP), EXTERNAL :: qe_erfc
ALLOCATE (rhon(ngm))
shift_ion(:) = 0.d0
tpiba2 = (tpi / alat) **2
charge = 0.d0
DO na = 1, nat
charge = charge+zv (ityp (na) )
ENDDO
alpha = 2.9d0
100 alpha = alpha - 0.1d0
!
! choose alpha in order to have convergence in the sum over G
! upperbound is a safe upper bound for the error in the sum over G
!
IF (alpha<=0.d0) CALL errore ('do_shift_ew', 'optimal alpha not found', 1)
upperbound = 2.d0 * charge**2 * sqrt (2.d0 * alpha / tpi) * qe_erfc ( &
sqrt (tpiba2 * gcutm / 4.d0 / alpha) )
IF (upperbound>1.0d-7) GOTO 100
!
! G-space sum here.
! Determine if this processor contains G=0 and set the constant term
!
IF (gstart==2) THEN
DO na =1,nat
shift_ion(na) = - charge * delta_zv(ityp(na)) /alpha/ 4.0d0
ENDDO
ENDIF
IF (gamma_only) THEN
fact = 2.d0
ELSE
fact = 1.d0
ENDIF
DO ng = gstart, ngm
rhon(ng) = (0.d0, 0.d0)
DO na =1, nat
arg = (g (1, ng) * tau (1, na) + &
g (2, ng) * tau (2, na) + &
g (3, ng) * tau (3, na) ) * tpi
rhon(ng) = rhon(ng) + zv (ityp(na)) * cmplx(cos (arg), -sin (arg),kind=DP)
ENDDO
ENDDO
DO na=1,nat
DO ng=gstart, ngm
arg = (g (1, ng) * tau (1, na) + g (2, ng) * tau (2, na) &
+ g (3, ng) * tau (3, na) ) * tpi
shift_ion(na) = shift_ion(na) + fact * delta_zv(ityp(na)) * &
conjg(rhon(ng)) * cmplx(cos (arg), -sin (arg),kind=DP) * &
exp ( -gg(ng)*tpiba2/alpha/4.d0) / gg(ng)/tpiba2
ENDDO
ENDDO
shift_ion(:) = 2.d0 * tpi / omega * shift_ion(:)
!
! Here add the other constant term
!
IF (gstart==2) THEN
DO na = 1, nat
shift_ion(na) = shift_ion(na) - &
zv (ityp (na) ) * delta_zv(ityp(na)) * &
sqrt (8.d0/tpi*alpha)
ENDDO
ENDIF
!
! R-space sum here (only for the processor that contains G=0)
!
IF (gstart==2) THEN
rmax = 4.d0 / sqrt (alpha) / alat
!
! with this choice terms up to ZiZj*erfc(4) are counted (erfc(4)=2x10^-8
!
DO na = 1, nat
DO nb = 1, nat
DO ipol = 1, 3
dtau (ipol) = tau (ipol, na) - tau (ipol, nb)
ENDDO
!
! generates nearest-neighbors shells
!
CALL rgen (dtau, rmax, mxr, at, bg, r, r2, nrm)
!
! and sum to the real space part
!
DO nr = 1, nrm
rr = sqrt (r2 (nr) ) * alat
shift_ion(na) = shift_ion(na) + &
delta_zv(ityp(na)) * zv (ityp (nb) ) * &
qe_erfc ( sqrt (alpha) * rr) / rr
ENDDO
ENDDO
ENDDO
ENDIF
shift_ion(:) = e2 * shift_ion(:)
CALL mp_sum ( shift_ion, intra_pool_comm )
DEALLOCATE (rhon)
RETURN
END SUBROUTINE do_shift_ew
espresso-5.1/PP/src/atomic_wfc_nc_proj.f90 0000644 0001750 0001750 00000017641 12341372773 016577 0 ustar mba mba !
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE atomic_wfc_nc_proj (ik, wfcatom)
!-----------------------------------------------------------------------
!
! This routine computes the superposition of atomic wavefunctions
! for k-point "ik" - output in "wfcatom" - noncolinear case only
! If lspinorb=.TRUE. it makes linear combinations of eigenstates of
! the atomic total angular momenta j and j_z; otherwise, of eigenstates of
! the orbital angular momenta l, l_z and of s_z (the z-component of the spin).
!
USE kinds, ONLY : DP
USE constants, ONLY : tpi, fpi, pi
USE cell_base, ONLY : omega, tpiba
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE basis, ONLY : natomwfc
USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g
USE klist, ONLY : xk
USE wvfct, ONLY : npwx, npw, nbnd, igk
USE us, ONLY : tab_at, dq
USE uspp_param, ONLY : upf
USE noncollin_module, ONLY : noncolin, npol, angle1, angle2
USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef, lmaxx
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: ik
COMPLEX(DP), INTENT(out) :: wfcatom (npwx, npol, natomwfc)
!
INTEGER :: n_starting_wfc, lmax_wfc, nt, l, nb, na, m, lm, ig, iig, &
i0, i1, i2, i3, nwfcm
real(DP), ALLOCATABLE :: qg(:), ylm (:,:), chiq (:,:,:), gk (:,:)
COMPLEX(DP), ALLOCATABLE :: sk (:), aux(:)
COMPLEX(DP) :: kphase, lphase
real(DP) :: arg, px, ux, vx, wx
CALL start_clock ('atomic_wfc')
! calculate max angular momentum required in wavefunctions
lmax_wfc = 0
DO nt = 1, ntyp
lmax_wfc = max ( lmax_wfc, maxval (upf(nt)%lchi(1:upf(nt)%nwfc) ) )
ENDDO
!
nwfcm = maxval ( upf(1:ntyp)%nwfc )
!
ALLOCATE ( ylm (npw,(lmax_wfc+1)**2), chiq(npw,nwfcm,ntyp), &
sk(npw), gk(3,npw), qg(npw) )
!
DO ig = 1, npw
gk (1,ig) = xk(1, ik) + g(1, igk(ig) )
gk (2,ig) = xk(2, ik) + g(2, igk(ig) )
gk (3,ig) = xk(3, ik) + g(3, igk(ig) )
qg(ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2
ENDDO
!
! ylm = spherical harmonics
!
CALL ylmr2 ((lmax_wfc+1)**2, npw, gk, qg, ylm)
!
! set now q=|k+G| in atomic units
!
DO ig = 1, npw
qg(ig) = sqrt(qg(ig))*tpiba
ENDDO
!
n_starting_wfc = 0
!
! chiq = radial fourier transform of atomic orbitals chi
!
DO nt = 1, ntyp
DO nb = 1, upf(nt)%nwfc
IF ( upf(nt)%oc (nb) >= 0.d0) THEN
DO ig = 1, npw
px = qg (ig) / dq - int (qg (ig) / dq)
ux = 1.d0 - px
vx = 2.d0 - px
wx = 3.d0 - px
i0 = int( qg (ig) / dq ) + 1
i1 = i0 + 1
i2 = i0 + 2
i3 = i0 + 3
chiq (ig, nb, nt) = &
tab_at (i0, nb, nt) * ux * vx * wx / 6.d0 + &
tab_at (i1, nb, nt) * px * vx * wx / 2.d0 - &
tab_at (i2, nb, nt) * px * ux * wx / 2.d0 + &
tab_at (i3, nb, nt) * px * ux * vx / 6.d0
ENDDO
ENDIF
ENDDO
ENDDO
DEALLOCATE (qg, gk)
ALLOCATE ( aux(npw) )
DO na = 1, nat
arg = (xk(1,ik)*tau(1,na) + xk(2,ik)*tau(2,na) + xk(3,ik)*tau(3,na)) * tpi
kphase = cmplx(cos (arg), - sin (arg) ,kind=DP)
!
! sk is the structure factor
!
DO ig = 1, npw
iig = igk (ig)
sk (ig) = kphase * eigts1 (mill(1,iig), na) * &
eigts2 (mill(2,iig), na) * &
eigts3 (mill(3,iig), na)
ENDDO
!
nt = ityp (na)
DO nb = 1, upf(nt)%nwfc
IF (upf(nt)%oc(nb) >= 0.d0) THEN
l = upf(nt)%lchi(nb)
lphase = (0.d0,1.d0)**l
!
! the factor i^l MUST BE PRESENT in order to produce
! wavefunctions for k=0 that are real in real space
!
IF ( lspinorb ) THEN
!
IF ( upf(nt)%has_so ) THEN
!
CALL atomic_wfc_so ( )
!
ELSE
!
CALL atomic_wfc_so2 ( )
!
ENDIF
!
ELSE
!
CALL atomic_wfc_nc_z ( )
!
ENDIF
!
ENDIF
!
ENDDO
!
ENDDO
IF (n_starting_wfc /= natomwfc) CALL errore ('atomic_wfc_nc_proj', &
'internal error: some wfcs were lost ', 1)
DEALLOCATE(aux, sk, chiq, ylm)
CALL stop_clock ('atomic_wfc')
RETURN
CONTAINS
SUBROUTINE atomic_wfc_so ( )
!
! ... spin-orbit case
!
real(DP) :: fact(2), j
real(DP), EXTERNAL :: spinor
INTEGER :: ind, ind1, n1, is, sph_ind
!
j = upf(nt)%jchi(nb)
DO m = -l-1, l
fact(1) = spinor(l,j,m,1)
fact(2) = spinor(l,j,m,2)
IF (abs(fact(1)) > 1.d-8 .or. abs(fact(2)) > 1.d-8) THEN
n_starting_wfc = n_starting_wfc + 1
IF (n_starting_wfc > natomwfc) CALL errore &
('atomic_wfc_so', 'internal error: too many wfcs', 1)
DO is=1,2
IF (abs(fact(is)) > 1.d-8) THEN
ind=lmaxx+1+sph_ind(l,j,m,is)
aux=(0.d0,0.d0)
DO n1=1,2*l+1
ind1=l**2+n1
IF (abs(rot_ylm(ind,n1)) > 1.d-8) &
aux(:)=aux(:)+rot_ylm(ind,n1)*ylm(:,ind1)
ENDDO
DO ig=1,npw
wfcatom (ig,is,n_starting_wfc) = lphase*fact(is)*&
sk(ig)*aux(ig)*chiq (ig, nb, nt)
ENDDO
ELSE
wfcatom (:,is,n_starting_wfc) = (0.d0,0.d0)
ENDIF
ENDDO
ENDIF
ENDDO
!
END SUBROUTINE atomic_wfc_so
!
SUBROUTINE atomic_wfc_so2 ( )
!
! ... spin-orbit case with no spin-orbit PP
!
real(DP) :: fact(2), j
real(DP), EXTERNAL :: spinor
INTEGER :: ind, ind1, n1, n2, is, sph_ind
!
DO n2 = l, l + 1
j = n2 - 0.5_dp
IF (j > 0.0_dp) THEN
DO m = -l-1, l
fact(1) = spinor(l,j,m,1)
fact(2) = spinor(l,j,m,2)
IF (abs(fact(1)) > 1.d-8 .or. abs(fact(2)) > 1.d-8) THEN
n_starting_wfc = n_starting_wfc + 1
IF (n_starting_wfc > natomwfc) CALL errore &
('atomic_wfc_so2', 'internal error: too many wfcs', 1)
DO is=1,2
IF (abs(fact(is)) > 1.d-8) THEN
ind=lmaxx+1+sph_ind(l,j,m,is)
aux=(0.0_dp,0.0_dp)
DO n1=1,2*l+1
ind1=l**2+n1
IF (abs(rot_ylm(ind,n1)) > 1.d-8) &
aux(:)=aux(:)+rot_ylm(ind,n1)*ylm(:,ind1)
ENDDO
DO ig=1,npw
wfcatom (ig,is,n_starting_wfc) = lphase * &
fact(is)*sk(ig)*aux(ig)*chiq(ig,nb,nt)
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
!
END SUBROUTINE atomic_wfc_so2
!
SUBROUTINE atomic_wfc_nc_z ( )
!
! ... noncolinear case, magnetization along z
!
DO m = 1, 2 * l + 1
lm = l**2 + m
n_starting_wfc = n_starting_wfc + 1
IF (n_starting_wfc + 2*l + 1 > natomwfc) CALL errore &
('atomic_wfc_nc_z', 'internal error: too many wfcs', 1)
DO ig=1,npw
aux(ig) = sk(ig)*ylm(ig,lm)*chiq(ig,nb,nt)
ENDDO
!
DO ig=1,npw
wfcatom(ig,1,n_starting_wfc) = aux(ig)
wfcatom(ig,2,n_starting_wfc) = (0.0_dp, 0.0_dp)
!
wfcatom(ig,1,n_starting_wfc+2*l+1) = (0.0_dp, 0.0_dp)
wfcatom(ig,2,n_starting_wfc+2*l+1) = aux(ig)
ENDDO
ENDDO
n_starting_wfc = n_starting_wfc + 2*l+1
!
END SUBROUTINE atomic_wfc_nc_z
END SUBROUTINE atomic_wfc_nc_proj
espresso-5.1/PP/src/plan_avg.f90 0000644 0001750 0001750 00000021363 12341372773 014535 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
PROGRAM plan_avg
!-----------------------------------------------------------------------
!
! calculate planar averages of each wavefunction
!
USE kinds, ONLY : DP
USE run_info, ONLY: title
USE cell_base, ONLY : ibrav, celldm, at
USE fft_base, ONLY : dfftp
USE gvect, ONLY : gcutm
USE gvecs, ONLY : dual
USE klist, ONLY : nkstot, xk
USE ions_base, ONLY : nat, ntyp=>nsp, ityp, tau, atm, zv
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : ionode, ionode_id
USE wvfct, ONLY : nbnd, ecutwfc
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE control_flags, ONLY : gamma_only
USE environment, ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
INTEGER :: ninter
CHARACTER(len=256) :: filplot, outdir
REAL(DP), ALLOCATABLE :: averag (:,:,:), plan (:,:,:)
!
INTEGER :: iunplot = 4, ios, ibnd, ik, ir, nt, na, i
!
NAMELIST / inputpp / outdir, prefix, filplot
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'plan-avg' )
!
IF ( ionode ) CALL input_from_file ( )
!
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
filplot = 'tmp.pp'
!
ios = 0
!
IF ( ionode ) THEN
!
! reading the namelist inputpp
!
READ (5, inputpp, iostat = ios)
tmp_dir = trimcheck (outdir)
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF ( ios /= 0 ) CALL errore ('plan_avg', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( filplot, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file ( )
!
IF (gamma_only) CALL errore ('plan_avg', &
' planar average with gamma tricks not yet implemented',2)
!
CALL openfil_pp ( )
!
ALLOCATE (averag( nat, nbnd, nkstot))
ALLOCATE (plan(dfftp%nr3, nbnd, nkstot))
!
CALL do_plan_avg (averag, plan, ninter)
!
IF ( ionode ) THEN
!
OPEN (UNIT = iunplot, FILE = filplot, FORM = 'formatted', &
STATUS = 'unknown', err = 100, IOSTAT = ios)
100 CALL errore ('plan_avg', 'opening file '//trim(filplot), abs (ios) )
WRITE (iunplot, '(a)') title
WRITE (iunplot, '(8i8)') dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp
WRITE (iunplot, '(i6,6f12.8)') ibrav, celldm
IF (ibrav == 0) THEN
WRITE ( iunplot, * ) at(:,1)
WRITE ( iunplot, * ) at(:,2)
WRITE ( iunplot, * ) at(:,3)
ENDIF
WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc, 9
WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &
(nt, atm (nt), zv (nt), nt=1, ntyp)
WRITE (iunplot, '(i4,3x,3f15.9,3x,i2)') (na, &
(tau (i, na), i = 1, 3), ityp (na), na = 1, nat)
!
WRITE (iunplot, '(3i8)') ninter, nkstot, nbnd
DO ik = 1, nkstot
DO ibnd = 1, nbnd
WRITE (iunplot, '(3f15.9,i5)') xk (1, ik) , xk (2, ik) , xk (3, &
ik) , ibnd
WRITE (iunplot, '(4(1pe17.9))') (averag (ir, ibnd, ik) , ir = 1, &
ninter)
DO ir = 1, dfftp%nr3
WRITE (iunplot, * ) ir, plan (ir, ibnd, ik)
ENDDO
ENDDO
ENDDO
!
CLOSE (UNIT = iunplot, STATUS = 'keep')
!
ENDIF
!
DEALLOCATE (plan)
DEALLOCATE (averag)
!
CALL stop_pp ( )
CONTAINS
!
SUBROUTINE do_plan_avg (averag, plan, ninter)
!
! This routine computes the planar average on the xy plane
! for the charge density of each state of the system.
! The routine should work on parallel machines.
! On these machines the results are collected for all
! k points and on exit each processor contains the
! planar average of all k points (even those of other pools).
! In the US case the augmentation part is added only in one
! dimension, so that no overload with respect to the NC case
! is expected.
!
! Furthermore the amount of charge contained in each plane is
! evaluated and given as output. The number of planes is
! computed starting from the atomic positions
!
USE cell_base, ONLY: celldm, omega, alat, tpiba2
USE ions_base, ONLY: nat, ntyp=>nsp, ityp, tau
USE gvect
USE klist, ONLY: nks, nkstot, xk
USE lsda_mod, ONLY: lsda, current_spin, isk
USE uspp, ONLY: vkb, nkb
USE wvfct, ONLY: npw, npwx, nbnd, wg, igk, g2kin
USE wavefunctions_module, ONLY: evc
USE noncollin_module, ONLY : noncolin, npol
USE io_files, ONLY: iunwfc, nwordwfc
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
IMPLICIT NONE
INTEGER :: ninter
! output: the number of planes
real(DP) :: averag (nat, nbnd, nkstot), plan (dfftp%nr3, nbnd, nkstot)
! output: the average charge on ea
! output: the planar average
!
! Local variables
!
INTEGER :: ik, ibnd, iin, na, ir, ij, ind, i1 (nat), ntau (nat + 1)
! counter on k points
! counter on bands
! counter on planes
! counter on atoms
! counter on points
! counter on coordinates and planes
! starting point of each plane
! the number of tau per plane
real(DP) :: sp_min, avg (nat), z1 (nat), sum, zdim
! minimum plane distance
! the average position of each plane
! auxiliary for coordinates
! length in a.u. of the cell along z
IF ( celldm(3) == 0.d0 ) celldm(3) = celldm(1)
zdim = alat * celldm (3)
sp_min = 2.d0 / alat
!
! Compute the number of planes and the coordinates on the mesh of th
! points which define each plane
!
avg(:) = 0.d0
ninter = 1
z1 (ninter) = tau (3, 1)
avg (ninter) = tau (3, 1)
ntau (ninter) = 1
DO na = 2, nat
DO iin = 1, ninter
IF (abs (mod (z1(iin)-tau(3,na), celldm(3)) ) < sp_min) THEN
avg (iin) = avg (iin) + tau (3, na)
ntau (iin) = ntau (iin) + 1
GOTO 100
ENDIF
ENDDO
ninter = ninter + 1
z1 (ninter) = tau (3, na)
avg (ninter) = tau (3, na)
ntau (ninter) = 1
100 CONTINUE
ENDDO
!
! for each plane compute the average position of the central plane
! and first point in the fft mesh
!
DO iin = 1, ninter
z1 (iin) = mod (avg (iin), celldm (3) ) / ntau (iin)
ind = (z1 (iin) / celldm (3) ) * dfftp%nr3 + 1
IF (ind<=0) ind = ind+dfftp%nr3
i1 (iin) = ind
ENDDO
!
! order the points
!
DO iin = 1, ninter
ntau (iin) = i1 (iin)
DO ik = iin + 1, ninter
IF (i1 (ik) rest ) nbase = nbase + rest * kunit
!
! copy the original points in the correct position of the list
!
xk_collect(:,nbase+1:nbase+nks) = xk(:,1:nks)
!
et_collect(:,nbase+1:nbase+nks)=et(:,1:nks)
!
CALL mp_sum( xk_collect, inter_pool_comm )
!
CALL mp_sum( et_collect, inter_pool_comm )
!
#else
xk_collect=xk
et_collect=et
#endif
!
RETURN
!
END SUBROUTINE xk_et_collect
!
espresso-5.1/PP/src/xctest.f90 0000644 0001750 0001750 00000012356 12341372773 014262 0 ustar mba mba !
! Copyright (C) 2005 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
PROGRAM xctest
USE mp_global, ONLY: mp_startup, mp_global_end
USE io_global, ONLY: ionode
USE kinds, ONLY: DP
USE funct, ONLY: set_dft_from_indices
IMPLICIT NONE
INTEGER :: nnr = 1000
INTEGER :: nspin = 2
real(DP), ALLOCATABLE :: rhor( :, : )
real(DP), ALLOCATABLE :: grhor( :, :, : )
INTEGER :: iexch,icorr,igcx,igcc,inlc
INTEGER :: nproc, mpime
CALL mp_startup( )
if ( ionode ) then
iexch=1
icorr=3
igcx=1
igcc=3
inlc=0
CALL set_dft_from_indices(iexch,icorr,igcx,igcc,inlc)
OPEN(unit=17,form='unformatted',status='old')
READ(17) nnr, nspin
ALLOCATE(rhor( nnr, nspin ))
ALLOCATE(grhor( nnr, 3, nspin ))
READ(17) rhor
READ(17) grhor
CLOSE(17)
!CALL test_gcxc( nnr, nspin, rhor, grhor )
CALL test_xc( nnr, nspin, rhor, grhor )
end if
CALL mp_global_end()
END PROGRAM xctest
SUBROUTINE test_gcxc( nnr, nspin, rhor, grhor )
USE kinds, ONLY: DP
! use funct, only: gcxc
IMPLICIT NONE
INTEGER, INTENT(in) :: nnr, nspin
real(DP) :: rhor( nnr, nspin )
real(DP) :: grhor( nnr, 3, nspin )
!
real(DP), PARAMETER :: epsr = 1.0d-10, epsg = 1.0d-10
real(DP), PARAMETER :: e2 = 1.0d0
real(DP) :: grho2( nspin )
real(DP) :: arho, segno
real(DP) :: sx_w, sc_w, v1x_w, v2x_w, v1c_w, v2c_w
real(DP) :: sx, sc, v1x, v2x, v1c, v2c
real(DP) :: sx_m, sc_m, v1x_m, v2x_m, v1c_m, v2c_m
real(DP) :: sx_d, sc_d, v1x_d, v2x_d, v1c_d, v2c_d
INTEGER :: k, is, ipol
DO k = 1, nnr
!
!
DO is = 1, nspin
grho2 (is) = grhor(k, 1, is)**2 + grhor(k, 2, is)**2 + grhor(k, 3, is)**2
ENDDO
!
!
IF (nspin == 1) THEN
!
! This is the spin-unpolarised case
!
arho = abs (rhor (k, 1) )
segno = sign (1.d0, rhor (k, 1) )
IF (arho > epsr .and. grho2 (1) > epsg) THEN
! call gcxc (arho, grho2(1), sx, sc, v1x, v2x, v1c, v2c)
CALL becke88 (arho, grho2(1), sx, v1x, v2x)
CALL wrap_b88 (arho, grho2(1), sx_w, v1x_w, v2x_w) ! DEBUG
CALL glyp (arho, grho2(1), sc, v1c, v2c)
CALL wrap_glyp (arho, grho2(1), sc_w, v1c_w, v2c_w) ! DEBUG
sx_d = (sx_w - sx) / (abs(sx) + abs(sx_w))
sc_d = (sc_w - sc) / (abs(sc) + abs(sc_w))
v1x_d = (v1x_w - v1x) / (abs(v1x) + abs(v1x_w))
v1c_d = (v1c_w - v1c) / (abs(v1c) + abs(v1c_w))
v2x_d = (v2x_w - v2x) / (abs(v2x) + abs(v2x_w))
v2c_d = (v2c_w - v2c) / (abs(v2c) + abs(v2c_w))
WRITE(18,*) arho,grho2(1), sx_d, sc_d
WRITE(19,*) arho,grho2(1), v1x_d, v1c_d
WRITE(20,*) arho,grho2(1), v2x_w, v2x, v2x_d
WRITE(21,*) arho,grho2(1), v2c_w, v2c, v2c_d
!
! first term of the gradient correction : D(rho*Exc)/D(rho)
! v (k, 1) = v (k, 1) + e2 * (v1x + v1c)
! HERE h contains D(rho*Exc)/D(|grad rho|) / |grad rho|
!
! h (k, 1, 1) = e2 * (v2x + v2c)
! etxc = etxc + e2 * (sx + sc) * segno
ELSE
! h (k, 1, 1) = 0.d0
sx = 0.0d0
sc = 0.0d0
ENDIF
!
ENDIF
!
ENDDO
RETURN
END SUBROUTINE test_gcxc
!
!
!
SUBROUTINE test_xc( nnr, nspin, rhor, grhor )
USE kinds, ONLY: DP
USE funct, ONLY: get_iexch, get_icorr, get_igcx, get_igcc
IMPLICIT NONE
INTEGER, INTENT(in) :: nnr, nspin
real(DP) :: rhor( nnr, nspin )
real(DP) :: grhor( nnr, 3, nspin )
!
real(DP) :: rhon( nnr, nspin )
real(DP) :: grhon( nnr, 3, nspin )
real(DP) :: exc, excn, rhod, grhod
INTEGER :: ir, is, ipol
INTEGER iexch,icorr,igcx,igcc
iexch = get_iexch()
icorr = get_icorr()
igcx = get_igcx()
igcc = get_igcc()
rhon = rhor
grhon = grhor
!
! original CP xc selection
!
IF (iexch==1.and.icorr==1.and.igcx==0.and.igcc==0) THEN
! LDA (Perdew-Zunger)
CALL expxc(nnr,nspin,rhor,exc)
ELSEIF (iexch==1.and.icorr==4.and.igcx==2.and.igcc==2) THEN
! PW91
CALL ggapwold(nnr,nspin,grhor,rhor,exc)
ELSEIF (iexch==1.and.icorr==3.and.igcx==1.and.igcc==3) THEN
! BLYP
CALL ggablyp4(nnr,nspin,grhor,rhor,exc)
ELSEIF (iexch==1.and.icorr==4.and.igcx==3.and.igcc==4) THEN
! PBE
CALL ggapbe(nnr,nspin,grhor,rhor,exc)
ELSE
CALL errore('exc-cor','no such exch-corr',1)
ENDIF
!
! Wrapper to PW xc selection
!
CALL exch_corr_cp(nnr,nspin,grhon,rhon,excn)
!
WRITE(6,*) 'EXC = ', exc, excn
DO is = 1, nspin
DO ir = 1, nnr
rhod = abs( rhor( ir, is ) - rhon( ir, is ) ) / ( abs( rhor( ir, is ) ) + abs( rhon( ir, is ) ) )
WRITE(18,100) ir,is,rhod
ENDDO
ENDDO
DO is = 1, nspin
DO ir = 1, nnr
DO ipol = 1, 3
grhod = abs( grhor( ir, ipol, is ) - grhon( ir, ipol, is ) ) / &
( abs( grhor( ir, ipol, is ) ) + abs( grhon( ir, ipol, is ) ) )
WRITE(19,100) ir,is,grhod
ENDDO
ENDDO
ENDDO
100 FORMAT( I5, I2, 1X, E15.8, 1X, E15.8 )
END SUBROUTINE test_xc
espresso-5.1/PP/src/epsilon.f90 0000644 0001750 0001750 00000123546 12341372773 014425 0 ustar mba mba
! Copyright (C) 2004-2009 Andrea Benassi and Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!------------------------------
MODULE grid_module
!------------------------------
USE kinds, ONLY : DP
IMPLICIT NONE
PRIVATE
!
! general purpose vars
!
REAL(DP), ALLOCATABLE :: focc(:,:), wgrid(:)
REAL(DP) :: alpha
!
!
PUBLIC :: grid_build, grid_destroy
PUBLIC :: focc, wgrid, alpha
!
CONTAINS
!---------------------------------------------
SUBROUTINE grid_build(nw, wmax, wmin)
!-------------------------------------------
!
USE kinds, ONLY : DP
USE wvfct, ONLY : nbnd, wg
USE klist, ONLY : nks, wk, nelec
USE lsda_mod, ONLY : nspin
USE uspp, ONLY : okvan
!
IMPLICIT NONE
!
! input vars
INTEGER, INTENT(in) :: nw
REAL(DP), INTENT(in) :: wmax ,wmin
!
! local vars
INTEGER :: iw,ik,i,ierr
!
! check on the number of bands: we need to include empty bands in order to allow
! to write the transitions
!
IF ( REAL(nbnd, DP) <= nelec / 2.0_DP ) CALL errore('epsilon', 'bad band number', 1)
!
! spin is not implemented
!
IF( nspin > 2 ) CALL errore('grid_build','Non collinear spin calculation not implemented',1)
!
! USPP are not implemented (dipole matrix elements are not trivial at all)
!
IF ( okvan ) CALL errore('grid_build','USPP are not implemented',1)
ALLOCATE ( focc( nbnd, nks), STAT=ierr )
IF (ierr/=0) CALL errore('grid_build','allocating focc', abs(ierr))
!
ALLOCATE( wgrid( nw ), STAT=ierr )
IF (ierr/=0) CALL errore('grid_build','allocating wgrid', abs(ierr))
!
! check on k point weights, no symmetry operations are allowed
!
DO ik = 2, nks
!
IF ( abs( wk(1) - wk(ik) ) > 1.0d-8 ) &
CALL errore('grid_build','non unifrom kpt grid', ik )
!
ENDDO
!
! occupation numbers, to be normalized differently
! whether we are spin resolved or not
!
IF(nspin==1) THEN
DO ik = 1,nks
DO i = 1,nbnd
focc(i,ik)= wg(i, ik ) * 2.0_DP / wk( ik )
ENDDO
ENDDO
ELSEIF(nspin==2) THEN
DO ik = 1,nks
DO i = 1,nbnd
focc(i,ik)= wg(i, ik ) * 1.0_DP / wk( ik )
ENDDO
ENDDO
ENDIF
!
! set the energy grid
!
alpha = (wmax - wmin) / REAL(nw, DP)
!
DO iw = 1, nw
wgrid(iw) = wmin + iw * alpha
ENDDO
!
END SUBROUTINE grid_build
!
!
!----------------------------------
SUBROUTINE grid_destroy
!----------------------------------
IMPLICIT NONE
INTEGER :: ierr
!
IF ( allocated( focc) ) THEN
!
DEALLOCATE ( focc, wgrid, STAT=ierr)
CALL errore('grid_destroy','deallocating grid stuff',abs(ierr))
!
ENDIF
!
END SUBROUTINE grid_destroy
END MODULE grid_module
!------------------------------
PROGRAM epsilon
!------------------------------
!
! Compute the complex macroscopic dielectric function,
! at the RPA level, neglecting local field effects.
! Eps is computed both on the real or immaginary axis
!
! Authors: Andrea Benassi, Andrea Ferretti, Carlo Cavazzoni
!
! NOTE: Part of the basic implementation is taken from pw2gw.f90;
!
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE iotk_module
USE xml_io_base
USE io_files, ONLY : tmp_dir, prefix, outdir
USE constants, ONLY : RYTOEV
USE ener, ONLY : ef
USE klist, ONLY : lgauss
USE ktetra, ONLY : ltetra
USE wvfct, ONLY : nbnd
USE lsda_mod, ONLY : nspin
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
! input variables
!
INTEGER :: nw,nbndmin,nbndmax
REAL(DP) :: intersmear,intrasmear,wmax,wmin,shift
CHARACTER(10) :: calculation,smeartype
LOGICAL :: metalcalc
!
NAMELIST / inputpp / prefix, outdir, calculation
NAMELIST / energy_grid / smeartype,intersmear,intrasmear,wmax,wmin,nbndmin,nbndmax,nw,shift
!
! local variables
!
INTEGER :: ios
!---------------------------------------------
! program body
!---------------------------------------------
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'epsilon' )
!
! Set default values for variables in namelist
!
calculation = 'eps'
prefix = 'pwscf'
shift = 0.0d0
outdir = './'
intersmear = 0.136
wmin = 0.0d0
wmax = 30.0d0
nbndmin = 1
nbndmax = 0
nw = 600
smeartype = 'gauss'
intrasmear = 0.0d0
metalcalc = .false.
!
! this routine allows the user to redirect the input using -input
! instead of <
!
CALL input_from_file( )
!
! read input file
!
IF (ionode) WRITE( stdout, "( 2/, 5x, 'Reading input file...' ) " )
ios = 0
!
IF ( ionode ) READ (5, inputpp, IOSTAT=ios)
!
CALL mp_bcast ( ios, ionode_id, world_comm )
IF (ios/=0) CALL errore('epsilon', 'reading namelist INPUTPP', abs(ios))
!
IF ( ionode ) THEN
!
READ (5, energy_grid, IOSTAT=ios)
!
tmp_dir = trimcheck(outdir)
!
ENDIF
!
CALL mp_bcast ( ios, ionode_id, world_comm )
IF (ios/=0) CALL errore('epsilon', 'reading namelist ENERGY_GRID', abs(ios))
!
! ... Broadcast variables
!
IF (ionode) WRITE( stdout, "( 5x, 'Broadcasting variables...' ) " )
CALL mp_bcast( smeartype, ionode_id, world_comm )
CALL mp_bcast( calculation, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( shift, ionode_id, world_comm )
CALL mp_bcast( outdir, ionode_id, world_comm )
CALL mp_bcast( intrasmear, ionode_id, world_comm )
CALL mp_bcast( intersmear, ionode_id, world_comm)
CALL mp_bcast( wmax, ionode_id, world_comm )
CALL mp_bcast( wmin, ionode_id, world_comm )
CALL mp_bcast( nw, ionode_id, world_comm )
CALL mp_bcast( nbndmin, ionode_id, world_comm )
CALL mp_bcast( nbndmax, ionode_id, world_comm )
!
! read PW simulation parameters from prefix.save/data-file.xml
!
IF (ionode) WRITE( stdout, "( 5x, 'Reading PW restart file...' ) " )
CALL read_file
CALL openfil_pp
!
! few conversions
!
IF (ionode) WRITE(stdout,"(2/, 5x, 'Fermi energy [eV] is: ',f8.5)") ef *RYTOEV
IF (lgauss .or. ltetra) THEN
metalcalc=.true.
IF (ionode) WRITE( stdout, "( 5x, 'The system is a metal...' ) " )
ELSE
IF (ionode) WRITE( stdout, "( 5x, 'The system is a dielectric...' ) " )
ENDIF
IF (nbndmax == 0) nbndmax = nbnd
!
! ... run the specific pp calculation
!
IF (ionode) WRITE(stdout,"(/, 5x, 'Performing ',a,' calculation...')") trim(calculation)
CALL start_clock( 'calculation' )
!
SELECT CASE ( trim(calculation) )
!
CASE ( 'eps' )
!
CALL eps_calc ( intersmear,intrasmear,nw,wmax,wmin,nbndmin,nbndmax,shift,metalcalc,nspin )
!
CASE ( 'jdos' )
!
CALL jdos_calc ( smeartype,intersmear,nw,wmax,wmin,nbndmin,nbndmax,shift,nspin )
!
CASE ( 'offdiag' )
!
CALL offdiag_calc ( intersmear,intrasmear,nw,wmax,wmin,nbndmin,nbndmax,shift,metalcalc,nspin )
!
CASE ( 'occ' )
!
CALL occ_calc ()
!
CASE DEFAULT
!
CALL errore('epsilon','invalid CALCULATION = '//trim(calculation),1)
!
END SELECT
!
CALL stop_clock( 'calculation' )
!
! few info about timing
!
CALL stop_clock( 'epsilon' )
!
IF ( ionode ) WRITE( stdout , "(/)" )
!
CALL print_clock( 'epsilon' )
CALL print_clock( 'calculation' )
CALL print_clock( 'dipole_calc' )
!
IF ( ionode ) WRITE( stdout, * )
!
!
CALL stop_pp ()
END PROGRAM epsilon
!-----------------------------------------------------------------------------
SUBROUTINE eps_calc ( intersmear,intrasmear, nw, wmax, wmin, nbndmin, nbndmax, shift, &
metalcalc , nspin)
!-----------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY : PI, RYTOEV
USE cell_base, ONLY : tpiba2, omega
USE wvfct, ONLY : nbnd, et
USE ener, ONLY : efermi => ef
USE klist, ONLY : nks, nkstot, degauss
USE io_global, ONLY : ionode, stdout
!
USE grid_module, ONLY : alpha, focc, wgrid, grid_build, grid_destroy
USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
! input variables
!
INTEGER, INTENT(in) :: nw,nbndmin,nbndmax,nspin
REAL(DP), INTENT(in) :: wmax, wmin, intersmear,intrasmear, shift
LOGICAL, INTENT(in) :: metalcalc
!
! local variables
!
INTEGER :: i, ik, iband1, iband2,is
INTEGER :: iw, iwp, ierr
REAL(DP) :: etrans, const, w, renorm(3)
!
REAL(DP), ALLOCATABLE :: epsr(:,:), epsi(:,:), epsrc(:,:,:), epsic(:,:,:)
REAL(DP), ALLOCATABLE :: ieps(:,:), eels(:,:), iepsc(:,:,:), eelsc(:,:,:)
REAL(DP), ALLOCATABLE :: dipole(:,:,:)
COMPLEX(DP),ALLOCATABLE :: dipole_aux(:,:,:)
!
!--------------------------
! main routine body
!--------------------------
!
!
! perform some consistency checks, calculate occupation numbers and setup w grid
!
CALL grid_build(nw, wmax, wmin)
!
! allocate main spectral and auxiliary quantities
!
ALLOCATE( dipole(3, nbnd, nbnd), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating dipole', abs(ierr) )
!
ALLOCATE( dipole_aux(3, nbnd, nbnd), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating dipole_aux', abs(ierr) )
!
! spin unresolved calculation
!
IF (nspin == 1) THEN
!
ALLOCATE( epsr( 3, nw), epsi( 3, nw), eels( 3, nw), ieps(3,nw ), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating eps', abs(ierr))
!
! initialize response functions
!
epsr(:,:) = 0.0_DP
epsi(:,:) = 0.0_DP
ieps(:,:) = 0.0_DP
!
! main kpt loop
!
kpt_loop: &
DO ik = 1, nks
!
! For every single k-point: order k+G for
! read and distribute wavefunctions
! compute dipole matrix 3 x nbnd x nbnd parallel over g
! recover g parallelism getting the total dipole matrix
!
CALL dipole_calc( ik, dipole_aux, metalcalc , nbndmin, nbndmax)
!
dipole(:,:,:)= tpiba2 * REAL( dipole_aux(:,:,:) * conjg(dipole_aux(:,:,:)), DP )
!
! Calculation of real and immaginary parts
! of the macroscopic dielettric function from dipole
! approximation.
! 'intersmear' is the brodening parameter
!
!Interband
!
DO iband2 = nbndmin,nbndmax
!
IF ( focc(iband2,ik) < 2.0d0) THEN
DO iband1 = nbndmin,nbndmax
!
IF (iband1==iband2) CYCLE
IF ( focc(iband1,ik) >= 1e-4 ) THEN
IF (abs(focc(iband2,ik)-focc(iband1,ik))< 1e-3) CYCLE
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
epsi(:,iw) = epsi(:,iw) + dipole(:,iband1,iband2) * intersmear * w* &
RYTOEV**3 * (focc(iband1,ik))/ &
(( (etrans**2 -w**2 )**2 + intersmear**2 * w**2 )* etrans )
epsr(:,iw) = epsr(:,iw) + dipole(:,iband1,iband2) * RYTOEV**3 * &
(focc(iband1,ik)) * &
(etrans**2 - w**2 ) / &
(( (etrans**2 -w**2 )**2 + intersmear**2 * w**2 )* etrans )
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
!
!Intraband (only if metalcalc is true)
!
IF (metalcalc) THEN
DO iband1 = nbndmin,nbndmax
!
IF ( focc(iband1,ik) < 2.0d0) THEN
IF ( focc(iband1,ik) >= 1e-4 ) THEN
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
epsi(:,iw) = epsi(:,iw) + dipole(:,iband1,iband1) * intrasmear * w* &
RYTOEV**2 * (exp((et(iband1,ik)-efermi)/degauss ))/ &
(( w**4 + intrasmear**2 * w**2 )*(1+exp((et(iband1,ik)-efermi)/ &
degauss))**2*degauss )
epsr(:,iw) = epsr(:,iw) - dipole(:,iband1,iband1) * RYTOEV**2 * &
(exp((et(iband1,ik)-efermi)/degauss )) * w**2 / &
(( w**4 + intrasmear**2 * w**2 )*(1+exp((et(iband1,ik)-efermi)/ &
degauss))**2*degauss )
ENDDO
ENDIF
ENDIF
ENDDO
ENDIF
ENDDO kpt_loop
!
! recover over kpt parallelization (inter_pool)
!
CALL mp_sum( epsr, inter_pool_comm )
CALL mp_sum( epsi, inter_pool_comm )
!
! impose the correct normalization
!
const = 64.0d0 * PI / ( omega * REAL(nkstot, DP) )
epsr(:,:) = 1.0_DP + epsr(:,:) * const
epsi(:,:) = epsi(:,:) * const
!
! Calculation of eels spectrum
!
DO iw = 1, nw
!
eels(:,iw) = epsi(:,iw) / ( epsr(:,iw)**2 + epsi(:,iw)**2 )
!
ENDDO
!
! calculation of dielectric function on the immaginary frequency axe
!
DO iw = 1, nw
DO iwp = 2, nw
!
ieps(:,iw) = ieps(:,iw) + wgrid(iwp) * epsi(:,iwp) / ( wgrid(iwp)**2 + wgrid(iw)**2)
!
ENDDO
ENDDO
ieps(:,:) = 1.0d0 + 2 / PI * ieps(:,:) * alpha
!
! check dielectric function normalizzation via sumrule
!
DO i=1,3
renorm(i) = alpha * sum( epsi(i,:) * wgrid(:) )
ENDDO
!
IF ( ionode ) THEN
!
WRITE(stdout,"(/,5x, 'The bulk xx plasmon frequency [eV] is: ',f15.9 )") sqrt(renorm(1) * 2.0d0 / PI)
WRITE(stdout,"(5x, 'The bulk yy plasmon frequency [eV] is: ',f15.9 )") sqrt(renorm(2) * 2.0d0 / PI)
WRITE(stdout,"(5x, 'The bulk zz plasmon frequency [eV] is: ',f15.9 )") sqrt(renorm(3) * 2.0d0 / PI)
WRITE(stdout,"(/,5x, 'Writing output on file...' )")
!
! write results on data files
!
OPEN (30, FILE='epsr.dat', FORM='FORMATTED' )
OPEN (40, FILE='epsi.dat', FORM='FORMATTED' )
OPEN (41, FILE='eels.dat', FORM='FORMATTED' )
OPEN (42, FILE='ieps.dat', FORM='FORMATTED' )
!
WRITE(30, "(2x,'# energy grid [eV] epsr_x epsr_y epsr_z')" )
WRITE(40, "(2x,'# energy grid [eV] epsi_x epsi_y epsi_z')" )
WRITE(41, "(2x,'# energy grid [eV] eels components [arbitrary units]')" )
WRITE(42, "(2x,'# energy grid [eV] ieps_x ieps_y ieps_z ')" )
!
DO iw =1, nw
!
WRITE(30,"(4f15.6)") wgrid(iw), epsr(1:3, iw)
WRITE(40,"(4f15.6)") wgrid(iw), epsi(1:3, iw)
WRITE(41,"(4f15.6)") wgrid(iw), eels(1:3, iw)
WRITE(42,"(4f15.6)") wgrid(iw), ieps(1:3, iw)
!
ENDDO
!
CLOSE(30)
CLOSE(40)
CLOSE(41)
CLOSE(42)
!
ENDIF
DEALLOCATE ( epsr, epsi, eels, ieps)
!
! collinear spin calculation
!
ELSEIF (nspin == 2 ) THEN
!
ALLOCATE( epsrc( 0:1, 3, nw), epsic( 0:1,3, nw), eelsc( 0:1,3, nw), iepsc(0:1,3,nw ), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating eps', abs(ierr))
!
! initialize response functions
!
epsrc(:,:,:) = 0.0_DP
epsic(:,:,:) = 0.0_DP
iepsc(:,:,:) = 0.0_DP
!
! main kpt loop
!
spin_loop: &
DO is=0,1
kpt_loopspin: &
! if nspin=2 the number of nks must be even (even if the calculation
! is performed at gamma point only), so nks must be always a multiple of 2
DO ik = 1 + is * int(nks/2), int(nks/2) + is * int(nks/2)
!
! For every single k-point: order k+G for
! read and distribute wavefunctions
! compute dipole matrix 3 x nbnd x nbnd parallel over g
! recover g parallelism getting the total dipole matrix
!
CALL dipole_calc( ik, dipole_aux, metalcalc , nbndmin, nbndmax)
!
dipole(:,:,:)= tpiba2 * REAL( dipole_aux(:,:,:) * conjg(dipole_aux(:,:,:)), DP )
!
! Calculation of real and immaginary parts
! of the macroscopic dielettric function from dipole
! approximation.
! 'intersmear' is the brodening parameter
!
!Interband
!
DO iband2 = nbndmin,nbndmax
!
IF ( focc(iband2,ik) < 1.0d0) THEN
DO iband1 = nbndmin,nbndmax
!
IF (iband1==iband2) CYCLE
IF ( focc(iband1,ik) >= 1e-4 ) THEN
IF (abs(focc(iband2,ik)-focc(iband1,ik))< 1e-3) CYCLE
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
epsic(is,:,iw) = epsic(is,:,iw) + dipole(:,iband1,iband2) * intersmear * w* &
RYTOEV**3 * (focc(iband1,ik))/ &
(( (etrans**2 -w**2 )**2 + intersmear**2 * w**2 )* etrans )
epsrc(is,:,iw) = epsrc(is,:,iw) + dipole(:,iband1,iband2) * RYTOEV**3 * &
(focc(iband1,ik)) * &
(etrans**2 - w**2 ) / &
(( (etrans**2 -w**2 )**2 + intersmear**2 * w**2 )* etrans )
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
!
!Intraband (only if metalcalc is true)
!
IF (metalcalc) THEN
DO iband1 = nbndmin,nbndmax
!
IF ( focc(iband1,ik) < 1.0d0) THEN
IF ( focc(iband1,ik) >= 1e-4 ) THEN
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
epsic(is,:,iw) = epsic(is,:,iw) + dipole(:,iband1,iband1) * intrasmear * w* &
RYTOEV**2 * (exp((et(iband1,ik)-efermi)/degauss ))/ &
(( w**4 + intrasmear**2 * w**2 )*(1+exp((et(iband1,ik)-efermi)/ &
degauss))**2*degauss )
epsrc(is,:,iw) = epsrc(is,:,iw) - dipole(:,iband1,iband1) * RYTOEV**2 * &
(exp((et(iband1,ik)-efermi)/degauss )) * w**2 / &
(( w**4 + intrasmear**2 * w**2 )*(1+exp((et(iband1,ik)-efermi)/ &
degauss))**2*degauss )
ENDDO
ENDIF
ENDIF
ENDDO
ENDIF
ENDDO kpt_loopspin
ENDDO spin_loop
!
! recover over kpt parallelization (inter_pool)
!
CALL mp_sum( epsr, inter_pool_comm )
CALL mp_sum( epsi, inter_pool_comm )
!
! impose the correct normalization
!
const = 128.0d0 * PI / ( omega * REAL(nkstot, DP) )
epsrc(:,:,:) = 1.0_DP + epsrc(:,:,:) * const
epsic(:,:,:) = epsic(:,:,:) * const
!
! Calculation of eels spectrum
!
DO iw = 1, nw
!
eelsc(:,:,iw) = epsic(:,:,iw) / ( epsrc(:,:,iw)**2 + epsic(:,:,iw)**2 )
!
ENDDO
!
! calculation of dielectric function on the immaginary frequency axe
!
DO iw = 1, nw
DO iwp = 2, nw
!
iepsc(:,:,iw) = iepsc(:,:,iw) + wgrid(iwp) * epsic(:,:,iwp) / ( wgrid(iwp)**2 + wgrid(iw)**2)
!
ENDDO
ENDDO
iepsc(:,:,:) = 1.0d0 + 2.0_DP / PI * iepsc(:,:,:) * alpha
IF (ionode) THEN
WRITE(stdout,"(/,5x, 'Writing output on file...' )")
!
! write results on data files
!
OPEN (30, FILE='uepsr.dat', FORM='FORMATTED' )
OPEN (40, FILE='uepsi.dat', FORM='FORMATTED' )
OPEN (41, FILE='ueels.dat', FORM='FORMATTED' )
OPEN (42, FILE='uieps.dat', FORM='FORMATTED' )
OPEN (43, FILE='depsr.dat', FORM='FORMATTED' )
OPEN (44, FILE='depsi.dat', FORM='FORMATTED' )
OPEN (45, FILE='deels.dat', FORM='FORMATTED' )
OPEN (46, FILE='dieps.dat', FORM='FORMATTED' )
OPEN (47, FILE='epsr.dat', FORM='FORMATTED' )
OPEN (48, FILE='epsi.dat', FORM='FORMATTED' )
OPEN (49, FILE='eels.dat', FORM='FORMATTED' )
OPEN (50, FILE='ieps.dat', FORM='FORMATTED' )
!
WRITE(30, "(2x,'# energy grid [eV] epsr_x epsr_y epsr_z')" )
WRITE(40, "(2x,'# energy grid [eV] epsi_x epsi_y epsi_z')" )
WRITE(41, "(2x,'# energy grid [eV] eels components [arbitrary units]')" )
WRITE(42, "(2x,'# energy grid [eV] ieps_x ieps_y ieps_z ')" )
WRITE(43, "(2x,'# energy grid [eV] epsr_x epsr_y epsr_z')" )
WRITE(44, "(2x,'# energy grid [eV] epsi_x epsi_y epsi_z')" )
WRITE(45, "(2x,'# energy grid [eV] eels components [arbitrary units]')" )
WRITE(46, "(2x,'# energy grid [eV] ieps_x ieps_y ieps_z ')" )
WRITE(47, "(2x,'# energy grid [eV] epsr_x epsr_y epsr_z')" )
WRITE(48, "(2x,'# energy grid [eV] epsi_x epsi_y epsi_z')" )
WRITE(49, "(2x,'# energy grid [eV] eels components [arbitrary units]')" )
WRITE(50, "(2x,'# energy grid [eV] ieps_x ieps_y ieps_z ')" )
!
DO iw =1, nw
!
WRITE(30,"(4f15.6)") wgrid(iw), epsrc(0,1:3, iw)
WRITE(40,"(4f15.6)") wgrid(iw), epsic(0,1:3, iw)
WRITE(41,"(4f15.6)") wgrid(iw), eelsc(0,1:3, iw)
WRITE(42,"(4f15.6)") wgrid(iw), iepsc(0,1:3, iw)
WRITE(43,"(4f15.6)") wgrid(iw), epsrc(1,1:3, iw)
WRITE(44,"(4f15.6)") wgrid(iw), epsic(1,1:3, iw)
WRITE(45,"(4f15.6)") wgrid(iw), eelsc(1,1:3, iw)
WRITE(46,"(4f15.6)") wgrid(iw), iepsc(1,1:3, iw)
WRITE(47,"(4f15.6)") wgrid(iw), epsrc(1,1:3, iw)+epsrc(0,1:3, iw)
WRITE(48,"(4f15.6)") wgrid(iw), epsic(1,1:3, iw)+epsic(0,1:3, iw)
WRITE(49,"(4f15.6)") wgrid(iw), eelsc(1,1:3, iw)+eelsc(0,1:3, iw)
WRITE(50,"(4f15.6)") wgrid(iw), iepsc(1,1:3, iw)+iepsc(0,1:3, iw)
!
ENDDO
!
CLOSE(30)
CLOSE(40)
CLOSE(41)
CLOSE(42)
CLOSE(43)
CLOSE(44)
CLOSE(45)
CLOSE(46)
CLOSE(47)
CLOSE(48)
CLOSE(49)
CLOSE(50)
!
ENDIF
DEALLOCATE ( epsrc, epsic, eelsc, iepsc)
ENDIF
!
! local cleaning
!
CALL grid_destroy()
!
DEALLOCATE ( dipole, dipole_aux )
END SUBROUTINE eps_calc
!----------------------------------------------------------------------------------------
SUBROUTINE jdos_calc ( smeartype,intersmear,nw,wmax,wmin,nbndmin,nbndmax,shift,nspin )
!--------------------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY : PI, RYTOEV
USE wvfct, ONLY : nbnd, et
USE klist, ONLY : nks
USE io_global, ONLY : ionode, stdout
USE grid_module, ONLY : alpha, focc, wgrid, grid_build, grid_destroy
!
IMPLICIT NONE
!
! input variables
!
INTEGER, INTENT(in) :: nw,nbndmin,nbndmax,nspin
REAL(DP), INTENT(in) :: wmax, wmin, intersmear, shift
CHARACTER(*), INTENT(in) :: smeartype
!
! local variables
!
INTEGER :: ik, is, iband1, iband2
INTEGER :: iw, ierr
REAL(DP) :: etrans, w, renorm, count, srcount(0:1), renormzero,renormuno
!
REAL(DP), ALLOCATABLE :: jdos(:),srjdos(:,:)
!
!--------------------------
! main routine body
!--------------------------
!
! No wavefunctions are needed in order to compute jdos, only eigenvalues,
! they are distributed to each task so
! no mpi calls are necessary in this routine
!
! perform some consistency checks, calculate occupation numbers and setup w grid
!
CALL grid_build(nw, wmax, wmin )
!
! spin unresolved calculation
!
IF (nspin == 1) THEN
!
! allocate main spectral and auxiliary quantities
!
ALLOCATE( jdos(nw), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating jdos',abs(ierr))
!
! initialize jdos
!
jdos(:)=0.0_DP
! Initialising a counter for the number of transition
count=0.0_DP
!
! main kpt loop
!
IF (smeartype=='lorentz') THEN
kpt_lor: &
DO ik = 1, nks
!
! Calculation of joint density of states
! 'intersmear' is the brodening parameter
!
DO iband2 = 1,nbnd
IF ( focc(iband2,ik) < 2.0d0) THEN
DO iband1 = 1,nbnd
!
IF ( focc(iband1,ik) >= 1.0d-4 ) THEN
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
IF( etrans < 1.0d-10 ) CYCLE
count = count + (focc(iband1,ik)-focc(iband2,ik))
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
jdos(iw) = jdos(iw) + intersmear * (focc(iband1,ik)-focc(iband2,ik)) &
/ ( PI * ( (etrans -w )**2 + (intersmear)**2 ) )
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
ENDDO kpt_lor
ELSEIF (smeartype=='gauss') THEN
kpt_gauss: &
DO ik = 1, nks
!
! Calculation of joint density of states
! 'intersmear' is the brodening parameter
!
DO iband2 = 1,nbnd
DO iband1 = 1,nbnd
!
IF ( focc(iband2,ik) < 2.0d0) THEN
IF ( focc(iband1,ik) >= 1.0d-4 ) THEN
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
IF( etrans < 1.0d-10 ) CYCLE
! loop over frequencies
!
count=count+ (focc(iband1,ik)-focc(iband2,ik))
DO iw = 1, nw
!
w = wgrid(iw)
!
jdos(iw) = jdos(iw) + (focc(iband1,ik)-focc(iband2,ik)) * &
exp(-(etrans-w)**2/intersmear**2) &
/ (intersmear * sqrt(PI))
ENDDO
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO kpt_gauss
ELSE
CALL errore('epsilon', 'invalid SMEARTYPE = '//trim(smeartype), 1)
ENDIF
!
! jdos normalizzation
!
jdos(:)=jdos(:)/count
!
! check jdos normalization
!
renorm = alpha * sum( jdos(:) )
!
! write results on data files
!
IF (ionode) THEN
WRITE(stdout,"(/,5x, 'Integration over JDOS gives: ',f15.9,' instead of 1.0d0' )") renorm
WRITE(stdout,"(/,5x, 'Writing output on file...' )")
OPEN (30, FILE='jdos.dat', FORM='FORMATTED' )
!
WRITE(30, "(2x,'# energy grid [eV] JDOS [1/eV] ')" )
!
DO iw =1, nw
!
WRITE(30,"(4f15.6)") wgrid(iw), jdos(iw)
!
ENDDO
!
CLOSE(30)
ENDIF
!
! local cleaning
!
DEALLOCATE ( jdos )
!
! collinear spin calculation
!
ELSEIF(nspin==2) THEN
!
! allocate main spectral and auxiliary quantities
!
ALLOCATE( srjdos(0:1,nw), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating spin resolved jdos',abs(ierr))
!
! initialize jdos
!
srjdos(:,:)=0.0_DP
! Initialising a counter for the number of transition
srcount(:)=0.0_DP
!
! main kpt loop
!
IF (smeartype=='lorentz') THEN
DO is=0,1
! if nspin=2 the number of nks must be even (even if the calculation
! is performed at gamma point only), so nks must be always a multiple of 2
DO ik = 1 + is * int(nks/2), int(nks/2) + is * int(nks/2)
!
! Calculation of joint density of states
! 'intersmear' is the brodening parameter
!
DO iband2 = 1,nbnd
IF ( focc(iband2,ik) < 2.0d0) THEN
DO iband1 = 1,nbnd
!
IF ( focc(iband1,ik) >= 1.0d-4 ) THEN
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
IF( etrans < 1.0d-10 ) CYCLE
! loop over frequencies
!
srcount(is)=srcount(is)+ (focc(iband1,ik)-focc(iband2,ik))
DO iw = 1, nw
!
w = wgrid(iw)
!
srjdos(is,iw) = srjdos(is,iw) + intersmear * (focc(iband1,ik)-focc(iband2,ik)) &
/ ( PI * ( (etrans -w )**2 + (intersmear)**2 ) )
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
ENDDO
ENDDO
ELSEIF (smeartype=='gauss') THEN
DO is=0,1
! if nspin=2 the number of nks must be even (even if the calculation
! is performed at gamma point only), so nks must be always a multiple of 2
DO ik = 1 + is * int(nks/2), int(nks/2) + is * int(nks/2)
!
! Calculation of joint density of states
! 'intersmear' is the brodening parameter
!
DO iband2 = 1,nbnd
DO iband1 = 1,nbnd
!
IF ( focc(iband2,ik) < 2.0d0) THEN
IF ( focc(iband1,ik) >= 1.0d-4 ) THEN
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
IF( etrans < 1.0d-10 ) CYCLE
! loop over frequencies
!
srcount(is)=srcount(is)+ (focc(iband1,ik)-focc(iband2,ik))
DO iw = 1, nw
!
w = wgrid(iw)
!
srjdos(is,iw) = srjdos(is,iw) + (focc(iband1,ik)-focc(iband2,ik)) * &
exp(-(etrans-w)**2/intersmear**2) &
/ (intersmear * sqrt(PI))
ENDDO
ENDIF
ENDIF
ENDDO
ENDDO
ENDDO
ENDDO
ELSE
CALL errore('epsilon', 'invalid SMEARTYPE = '//trim(smeartype), 1)
ENDIF
!
! jdos normalizzation
!
DO is = 0,1
srjdos(is,:)=srjdos(is,:)/srcount(is)
ENDDO
!
! check jdos normalization
!
renormzero = alpha * sum( srjdos(0,:) )
renormuno = alpha * sum( srjdos(1,:) )
!
! write results on data files
!
IF (ionode) THEN
WRITE(stdout,"(/,5x, 'Integration over spin UP JDOS gives: ',f15.9,' instead of 1.0d0' )") renormzero
WRITE(stdout,"(/,5x, 'Integration over spin DOWN JDOS gives: ',f15.9,' instead of 1.0d0' )") renormuno
WRITE(stdout,"(/,5x, 'Writing output on file...' )")
OPEN (30, FILE='jdos.dat', FORM='FORMATTED' )
!
WRITE(30, "(2x,'# energy grid [eV] UJDOS [1/eV] DJDOS[1:eV]')" )
!
DO iw =1, nw
!
WRITE(30,"(4f15.6)") wgrid(iw), srjdos(0,iw), srjdos(1,iw)
!
ENDDO
!
CLOSE(30)
ENDIF
DEALLOCATE ( srjdos )
ENDIF
!
! local cleaning
!
CALL grid_destroy()
END SUBROUTINE jdos_calc
!-----------------------------------------------------------------------------
SUBROUTINE offdiag_calc ( intersmear,intrasmear, nw, wmax, wmin, nbndmin, nbndmax,&
shift, metalcalc, nspin )
!-----------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY : PI, RYTOEV
USE cell_base, ONLY : tpiba2, omega
USE wvfct, ONLY : nbnd, et
USE ener, ONLY : efermi => ef
USE klist, ONLY : nks, nkstot, degauss
USE grid_module, ONLY : focc, wgrid, grid_build, grid_destroy
USE io_global, ONLY : ionode, stdout
USE mp_global, ONLY : inter_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
! input variables
!
INTEGER, INTENT(in) :: nw,nbndmin,nbndmax,nspin
REAL(DP), INTENT(in) :: wmax, wmin, intersmear,intrasmear, shift
LOGICAL, INTENT(in) :: metalcalc
!
! local variables
!
INTEGER :: ik, iband1, iband2
INTEGER :: iw, ierr, it1, it2
REAL(DP) :: etrans, const, w
!
COMPLEX(DP), ALLOCATABLE :: dipole_aux(:,:,:)
COMPLEX(DP), ALLOCATABLE :: epstot(:,:,:),dipoletot(:,:,:,:)
!
!--------------------------
! main routine body
!--------------------------
!
! perform some consistency checks, calculate occupation numbers and setup w grid
!
CALL grid_build(nw, wmax, wmin )
!
! allocate main spectral and auxiliary quantities
!
ALLOCATE( dipoletot(3,3, nbnd, nbnd), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating dipoletot', abs(ierr) )
!
ALLOCATE( dipole_aux(3, nbnd, nbnd), STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating dipole_aux', abs(ierr) )
!
ALLOCATE(epstot( 3,3, nw),STAT=ierr )
IF (ierr/=0) CALL errore('epsilon','allocating epstot', abs(ierr))
!
! initialize response functions
!
epstot = (0.0_DP,0.0_DP)
!
! main kpt loop
!
DO ik = 1, nks
!
! For every single k-point: order k+G for
! read and distribute wavefunctions
! compute dipole matrix 3 x nbnd x nbnd parallel over g
! recover g parallelism getting the total dipole matrix
!
CALL dipole_calc( ik, dipole_aux, metalcalc, nbndmin, nbndmax)
!
DO it2 = 1, 3
DO it1 = 1, 3
dipoletot(it1,it2,:,:) = tpiba2 * dipole_aux(it1,:,:) * conjg( dipole_aux(it2,:,:) )
ENDDO
ENDDO
!
! Calculation of real and immaginary parts
! of the macroscopic dielettric function from dipole
! approximation.
! 'intersmear' is the brodening parameter
!
DO iband2 = 1,nbnd
IF ( focc(iband2,ik) < 2.0d0) THEN
DO iband1 = 1,nbnd
!
IF ( focc(iband1,ik) >= 1e-4 ) THEN
!
! transition energy
!
etrans = ( et(iband2,ik) -et(iband1,ik) ) * RYTOEV + shift
!
IF (abs(focc(iband2,ik)-focc(iband1,ik))< 1e-4) CYCLE
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
epstot(:,:,iw) = epstot(:,:,iw) + dipoletot(:,:,iband1,iband2)*RYTOEV**3/(etrans) *&
focc(iband1,ik)/(etrans**2 - w**2 - (0,1)*intersmear*w)
ENDDO
!
ENDIF
ENDDO
ENDIF
ENDDO
!
!Intraband (only if metalcalc is true)
!
IF (metalcalc) THEN
DO iband1 = 1,nbnd
!
IF ( focc(iband1,ik) < 2.0d0) THEN
IF ( focc(iband1,ik) >= 1e-4 ) THEN
!
! loop over frequencies
!
DO iw = 1, nw
!
w = wgrid(iw)
!
epstot(:,:,iw) = epstot(:,:,iw) - dipoletot(:,:,iband1,iband1)* &
RYTOEV**2 * (exp((et(iband1,ik)-efermi)/degauss ))/ &
(( w**2 + (0,1)*intrasmear*w)*(1+exp((et(iband1,ik)-efermi)/ &
degauss))**2*degauss )
ENDDO
ENDIF
ENDIF
ENDDO
ENDIF
ENDDO
!
! recover over kpt parallelization (inter_pool)
!
CALL mp_sum( epstot, inter_pool_comm )
!
! impose the correct normalization
!
const = 64.0d0 * PI / ( omega * REAL(nkstot, DP) )
epstot(:,:,:) = epstot(:,:,:) * const
!
! add diagonal term
!
epstot(1,1,:) = 1.0_DP + epstot(1,1,:)
epstot(2,2,:) = 1.0_DP + epstot(2,2,:)
epstot(3,3,:) = 1.0_DP + epstot(3,3,:)
!
! write results on data files
!
IF (ionode) THEN
!
WRITE(stdout,"(/,5x, 'Writing output on file...' )")
!
OPEN (41, FILE='epsxx.dat', FORM='FORMATTED' )
OPEN (42, FILE='epsxy.dat', FORM='FORMATTED' )
OPEN (43, FILE='epsxz.dat', FORM='FORMATTED' )
OPEN (44, FILE='epsyx.dat', FORM='FORMATTED' )
OPEN (45, FILE='epsyy.dat', FORM='FORMATTED' )
OPEN (46, FILE='epsyz.dat', FORM='FORMATTED' )
OPEN (47, FILE='epszx.dat', FORM='FORMATTED' )
OPEN (48, FILE='epszy.dat', FORM='FORMATTED' )
OPEN (49, FILE='epszz.dat', FORM='FORMATTED' )
!
WRITE(41, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(42, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(43, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(44, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(45, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(46, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(47, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(48, "(2x,'# energy grid [eV] epsr epsi')" )
WRITE(49, "(2x,'# energy grid [eV] epsr epsi')" )
!
DO iw =1, nw
!
WRITE(41,"(4f15.6)") wgrid(iw), REAL(epstot(1,1, iw)), aimag(epstot(1,1, iw))
WRITE(42,"(4f15.6)") wgrid(iw), REAL(epstot(1,2, iw)), aimag(epstot(1,2, iw))
WRITE(43,"(4f15.6)") wgrid(iw), REAL(epstot(1,3, iw)), aimag(epstot(1,3, iw))
WRITE(44,"(4f15.6)") wgrid(iw), REAL(epstot(2,1, iw)), aimag(epstot(2,1, iw))
WRITE(45,"(4f15.6)") wgrid(iw), REAL(epstot(2,2, iw)), aimag(epstot(2,2, iw))
WRITE(46,"(4f15.6)") wgrid(iw), REAL(epstot(2,3, iw)), aimag(epstot(2,3, iw))
WRITE(47,"(4f15.6)") wgrid(iw), REAL(epstot(3,1, iw)), aimag(epstot(3,1, iw))
WRITE(48,"(4f15.6)") wgrid(iw), REAL(epstot(3,2, iw)), aimag(epstot(3,2, iw))
WRITE(49,"(4f15.6)") wgrid(iw), REAL(epstot(3,3, iw)), aimag(epstot(3,3, iw))
!
ENDDO
!
CLOSE(30)
CLOSE(40)
CLOSE(41)
CLOSE(42)
!
ENDIF
!
! local cleaning
!
CALL grid_destroy()
DEALLOCATE ( dipoletot, dipole_aux, epstot )
END SUBROUTINE offdiag_calc
!--------------------------------------------------------------------
SUBROUTINE dipole_calc( ik, dipole_aux, metalcalc, nbndmin, nbndmax )
!------------------------------------------------------------------
USE kinds, ONLY : DP
USE wvfct, ONLY : npw, nbnd, igk, g2kin, ecutwfc
USE wavefunctions_module, ONLY : evc
USE klist, ONLY : xk
USE cell_base, ONLY : tpiba2
USE gvect, ONLY : ngm, g
USE io_files, ONLY : nwordwfc, iunwfc
USE grid_module, ONLY : focc
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! global variables
INTEGER, INTENT(in) :: ik,nbndmin,nbndmax
COMPLEX(DP), INTENT(inout) :: dipole_aux(3,nbnd,nbnd)
LOGICAL, INTENT(in) :: metalcalc
!
! local variables
INTEGER :: iband1,iband2,ig
COMPLEX(DP) :: caux
!
! Routine Body
!
CALL start_clock( 'dipole_calc' )
!
! setup k+G grids for each kpt
!
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
!
! read wfc for the given kpt
!
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
! compute matrix elements
!
dipole_aux(:,:,:) = (0.0_DP,0.0_DP)
!
DO iband2 = nbndmin,nbndmax
IF ( focc(iband2,ik) < 2.0d0) THEN
DO iband1 = nbndmin,nbndmax
!
IF ( iband1==iband2 ) CYCLE
IF ( focc(iband1,ik) >= 1e-4 ) THEN
!
DO ig=1,npw
!
caux= conjg(evc(ig,iband1))*evc(ig,iband2)
!
dipole_aux(:,iband1,iband2) = dipole_aux(:,iband1,iband2) + &
( g(:,igk(ig)) ) * caux
!
ENDDO
ENDIF
!
ENDDO
ENDIF
ENDDO
!
! The diagonal terms are taken into account only if the system is treated like a metal, not
! in the intraband therm. Because of this we can recalculate the diagonal component of the dipole
! tensor directly as we need it for the intraband therm, without interference with interband one.
!
IF (metalcalc) THEN
!
DO iband1 = nbndmin,nbndmax
DO ig=1,npw
!
caux= conjg(evc(ig,iband1))*evc(ig,iband1)
!
dipole_aux(:,iband1,iband1) = dipole_aux(:,iband1,iband1) + &
( g(:,igk(ig))+ xk(:,ik) ) * caux
!
ENDDO
ENDDO
!
ENDIF
!
! recover over G parallelization (intra_bgrp)
!
CALL mp_sum( dipole_aux, intra_bgrp_comm )
!
CALL stop_clock( 'dipole_calc' )
!
END SUBROUTINE dipole_calc
!-------------------------------------------------
SUBROUTINE occ_calc ()
!-------------------------------------------------
!
USE kinds, ONLY : DP
USE klist, ONLY : nkstot, wk, degauss
USE wvfct, ONLY : nbnd, wg, et
USE ener, ONLY : ef
USE mp_global, ONLY : me_pool
!
IMPLICIT NONE
!
REAL(DP), ALLOCATABLE :: focc(:,:),foccp(:,:)
CHARACTER(25) :: filename
INTEGER :: ierr, i, ik
!
ALLOCATE ( focc( nbnd, nkstot), STAT=ierr )
IF (ierr/=0) CALL errore('grid_build','allocating focc', abs(ierr))
!
ALLOCATE ( foccp( nbnd, nkstot), STAT=ierr )
IF (ierr/=0) CALL errore('grid_build','allocating foccp', abs(ierr))
IF (me_pool==0) THEN
!
filename = 'occupations.dat'
! WRITE(filename,"(I3,'.occupation.dat')")me_pool
OPEN (unit=50, file=trim(filename))
WRITE(50,*) '#energy (Ry) occupation factor derivative'
DO ik = 1,nkstot
DO i = 1,nbnd
focc(i,ik)= wg(i, ik ) * 2.0_DP/wk( ik )
foccp(i,ik)= 2* exp((et(i,ik)-ef)/degauss)/((1+exp((et(i,ik)-ef)/degauss))**2*degauss)
WRITE(50,*)et(i,ik),focc(i,ik),foccp(i,ik)
ENDDO
ENDDO
CLOSE (50)
!
ENDIF
!
DEALLOCATE ( focc, STAT=ierr)
CALL errore('grid_destroy','deallocating grid stuff',abs(ierr))
!
DEALLOCATE ( foccp, STAT=ierr)
CALL errore('grid_destroy','deallocating grid stuff',abs(ierr))
END SUBROUTINE occ_calc
espresso-5.1/PP/src/wannier_plot.f90 0000644 0001750 0001750 00000020157 12341372773 015447 0 ustar mba mba ! Copyright (C) 2006-2008 Dmitry Korotin dmitry@korotin.name
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#define ZERO (0.d0,0.d0)
#define ONE (1.d0,0.d0)
!-----------------------------------------------------------------------
PROGRAM wannier_plot
!-----------------------------------------------------------------------
!
! This program plots charge density of selected wannier function in
! IBM Data Explorer format
USE io_global, ONLY: stdout, ionode, ionode_id
USE kinds, ONLY : DP
USE io_files, ONLY : prefix, tmp_dir
USE wannier_new, ONLY : nwan, plot_wan_num, plot_wan_spin
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE io_global, ONLY : ionode, stdout
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256) :: outdir
INTEGER :: ios,nc(3),n0(3)
NAMELIST /inputpp/ outdir, prefix, nwan, plot_wan_num, plot_wan_spin, nc, n0
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'WANNIER_PLOT' )
ios = 0
!
IF ( ionode ) THEN
!
! set default values for variables in namelist
!
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
prefix ='pwscf'
nwan = 0
plot_wan_spin=1
nc(1) = 3
nc(2) = 3
nc(3) = 3
n0(1) = -1
n0(2) = -1
n0(3) = -1
!
CALL input_from_file ( )
!
READ (5, inputpp, iostat=ios )
!
tmp_dir = trimcheck (outdir)
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF ( ios /= 0 ) CALL errore('wannier_ham','reading inputpp namelist',abs(ios))
CALL read_file
CALL openfil_pp
CALL wannier_init(.true.)
!debug
WRITE(stdout,'(5x,"Calling plot_wannier for wannier",i3)') plot_wan_num
!end of debug
CALL plot_wannier(nc,n0)
!debug
WRITE(stdout,'(5x,"Calling plot_atoms")')
!end of debug
CALL plot_atoms()
CALL stop_pp
CALL wannier_clean()
END PROGRAM wannier_plot
SUBROUTINE plot_wannier(nc,n0)
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files
USE kinds, ONLY : DP
USE wannier_new, ONLY : nwan,plot_wan_num,plot_wan_spin
USE klist, ONLY : nks, xk, wk
USE lsda_mod, ONLY : isk, current_spin, lsda, nspin
USE wvfct, ONLY : nbnd, npwx, igk, npw, g2kin, ecutwfc
USE constants, ONLY : rytoev , tpi
USE buffers
USE symm_base, ONLY : nsym
USE basis, ONLY : swfcatom
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces,ONLY : invfft
USE gvect
USE gvecs
USE cell_base
USE ions_base, ONLY : nat, ntyp=>nsp, ityp, tau, atm, zv
USE vlocal, ONLY : strf
IMPLICIT NONE
INTEGER, INTENT(in) :: nc(3), n0(3)
INTEGER :: i,j, k, ik, n, ir, ios, n1, n2, n3,i1,j1,k1
COMPLEX(DP) :: phase
COMPLEX(DP), ALLOCATABLE :: wan_func(:,:), pp_ort(:,:), psic(:), psic3(:,:,:), psic3_0(:,:,:), psic_sum(:,:,:,:), paux(:,:)
real(DP), ALLOCATABLE :: rho(:,:,:,:), raux(:)
real(DP) :: r(3)
IF (nsym>1) THEN
CALL errore('wannier_cmptn','k-points set is in the irreducible brillouin zone - not implemented',1)
ENDIF
ALLOCATE(wan_func(npwx,nwan))
ALLOCATE(psic(dffts%nnr))
ALLOCATE(psic3(dffts%nr1x,dffts%nr2x,dffts%nr3x))
ALLOCATE(psic3_0(dffts%nr1x,dffts%nr2x,dffts%nr3x))
ALLOCATE(psic_sum(nc(1)*dffts%nr1x,nc(2)*dffts%nr2x,nc(3)*dffts%nr3x,nspin))
ALLOCATE(rho(nc(1)*dffts%nr1x,nc(2)*dffts%nr2x,nc(3)*dffts%nr3x,nspin))
CALL init_us_1
CALL init_at_1
CALL struc_fact (nat, tau, ntyp, ityp, ngm, g, bg, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
strf, eigts1, eigts2, eigts3)
current_spin = 1
wan_func = ZERO
psic3 = ZERO
psic3_0 = ZERO
psic_sum = ZERO
DO ik = 1, nks
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
IF (lsda) current_spin = isk(ik)
wan_func = ZERO
CALL get_buffer( wan_func, nwordwf, iunwf, ik)
psic(1:dffts%nnr) = ZERO
rho = ZERO
DO j = 1, npw
psic (nls (igk (j) ) ) = wan_func (j, plot_wan_num)
ENDDO
CALL invfft ('Wave', psic, dffts)
DO k=1, dffts%nr3x
DO j=1,dffts%nr2x
DO i=1,dffts%nr1x
n = i + (j-1)*dffts%nr1x + (k-1)*dffts%nr2x*dffts%nr1x
psic3_0(i,j,k) = psic(n)
ENDDO
ENDDO
ENDDO
DO k=1, (dffts%nr3x-1)*nc(3)
DO j=1, (dffts%nr2x-1)*nc(2)
DO i=1, (dffts%nr1x-1)*nc(1)
r = n0(1)*at(:,1)+n0(2)*at(:,2)+n0(3)*at(:,3)
r = r + dble(i-1)*at(:,1)/dble(dffts%nr1x-1) + &
dble(j-1)*at(:,2)/dble(dffts%nr2x-1) + &
dble(k-1)*at(:,3)/dble(dffts%nr3x-1)
phase = cos(tpi*(xk(1,ik)*r(1)+xk(2,ik)*r(2)+xk(3,ik)*r(3))) + &
(0.d0,1.d0)*sin(tpi*(xk(1,ik)*r(1)+xk(2,ik)*r(2)+xk(3,ik)*r(3)))
i1 = i - floor(dble(i-0.01)/dble(dffts%nr1x-1))*(dffts%nr1x-1)
j1 = j - floor(dble(j-0.01)/dble(dffts%nr2x-1))*(dffts%nr2x-1)
k1 = k - floor(dble(k-0.01)/dble(dffts%nr3x-1))*(dffts%nr3x-1)
psic_sum(i,j,k,current_spin) = psic_sum(i,j,k,current_spin)+ &
cmplx(wk(ik),0.d0,kind=DP)*psic3_0(i1,j1,k1)*phase
ENDDO
ENDDO
ENDDO
ENDDO !ik
rho = 0.d0
DO n=1, nspin
DO i=1, dffts%nr1x*nc(1)
DO j=1, dffts%nr2x*nc(2)
DO k=1,dffts%nr3x*nc(3)
rho(i,j,k,n) = dreal(psic_sum(i,j,k,n))**2+aimag(psic_sum(i,j,k,n))**2
ENDDO
ENDDO
ENDDO
ENDDO
OPEN (10, file='wannier.plot.dx', err = 100, iostat = ios)
100 CALL errore ('plot_wannier', 'Opening out file', abs (ios) )
! I want to write .dx file for dataexplorer
WRITE(10,'(a36,3i6)') 'object 1 class gridpositions counts ', &
dffts%nr3x*nc(3), dffts%nr2x*nc(2), dffts%nr1x*nc(1)
WRITE(10,*) 'origin', n0(1)*at(:,1)+n0(2)*at(:,2)+n0(3)*at(:,3)
WRITE(10,'(a5, 3f9.5)') 'delta', (at(i,1)/(1.d0*(dffts%nr3x-1)),i=1,3)
WRITE(10,'(a5, 3f9.5)') 'delta', (at(i,2)/(1.d0*(dffts%nr2x-1)),i=1,3)
WRITE(10,'(a5, 3f9.5)') 'delta', (at(i,3)/(1.d0*(dffts%nr1x-1)),i=1,3)
WRITE(10,'(a38,3i6)') 'object 2 class gridconnections counts ', &
dffts%nr3x*nc(3), dffts%nr2x*nc(2), dffts%nr1x*nc(1)
WRITE(10,*) 'attribute "element type" string "cubes"'
WRITE(10,*) 'attribute "ref" string "positions"'
WRITE(10,'(a44,i10,a13)') 'object 3 class array type float rank 0 items', &
dffts%nr3x*nc(3)*dffts%nr2x*nc(2)*dffts%nr1x*nc(1), 'data follows'
DO i=1, dffts%nr3x*nc(3)
DO j=1,dffts%nr2x*nc(2)
DO k=1,dffts%nr1x*nc(1)
WRITE(10,'(f13.7)') rho(k,j,i,plot_wan_spin)
! write(10,'(f13.7)') aimag(psic_sum(k,j,i,plot_wan_spin))
ENDDO
ENDDO
ENDDO
WRITE(10,'(a34)') 'attribute "dep" string "positions"'
WRITE(10,*) 'object "regular positions regular connections" class field'
WRITE(10,*) 'component "positions" value 1'
WRITE(10,*) 'component "connections" value 2'
WRITE(10,*) 'component "data" value 3'
WRITE(10,*) 'end'
CLOSE(10)
DEALLOCATE(wan_func)
DEALLOCATE(psic)
DEALLOCATE(psic3)
DEALLOCATE(psic3_0)
DEALLOCATE(psic_sum)
DEALLOCATE(rho)
END SUBROUTINE plot_wannier
SUBROUTINE plot_atoms
USE io_global, ONLY: stdout
USE kinds, ONLY: DP
USE ions_base, ONLY: tau, nat, ityp, zv
IMPLICIT NONE
INTEGER :: i,na, ios
OPEN (20, file='atoms.plot.dx', err = 200, iostat = ios)
200 CALL errore ('plot_wannier', 'Opening out atoms file', abs (ios) )
WRITE(20,*) 'object 1 class array type float rank 1 shape 3 items', nat,' data follows'
DO na = 1, nat
WRITE(20,'(3f9.5)') (tau(i,na),i=1,3)
ENDDO
WRITE(20,*) 'object 2 class array type float rank 0 items', nat,' data follows'
DO na = 1, nat
WRITE(20,*) zv(ityp(na))
ENDDO
WRITE(20,*) 'attribute "dep" string "positions"'
WRITE(20,*) 'object "irregular positions" class field'
WRITE(20,*) 'component "positions" value 1'
WRITE(20,*) 'component "data" value 2'
WRITE(20,*) 'end'
CLOSE(20)
END SUBROUTINE plot_atoms
espresso-5.1/PP/src/bgw2pw.f90 0000644 0001750 0001750 00000100403 12341372773 014147 0 ustar mba mba !
! Copyright (C) 2010-2012 Georgy Samsonidze
!
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Converts BerkeleyGW WFN and RHO files to the format of pw.x.
!
!-------------------------------------------------------------------------------
!
! BerkeleyGW, Copyright (c) 2011, The Regents of the University of
! California, through Lawrence Berkeley National Laboratory (subject to
! receipt of any required approvals from the U.S. Dept. of Energy).
! All rights reserved.
!
! 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 of California, Lawrence
! Berkeley National Laboratory, U.S. Dept. of Energy 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 COPYRIGHT
! OWNER 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.
!
! You are under no obligation whatsoever to provide any bug fixes,
! patches, or upgrades to the features, functionality or performance of
! the source code ("Enhancements") to anyone; however, if you choose to
! make your Enhancements available either publicly, or directly to
! Lawrence Berkeley National Laboratory, without imposing a separate
! written license agreement for such Enhancements, then you hereby grant
! the following license: a non-exclusive, royalty-free perpetual
! license to install, use, modify, prepare derivative works, incorporate
! into other computer software, distribute, and sublicense such
! enhancements or derivative works thereof, in binary and source code
! form.
!
!-------------------------------------------------------------------------------
!
! bgw2pw subroutines:
!
! write_evc - generates eigenvalues and wavefunctions in espresso format
! write_cd - generates charge density in espresso format
! check_inversion - checks whether real/complex version is appropriate
!
!-------------------------------------------------------------------------------
PROGRAM bgw2pw
USE environment, ONLY : environment_start, environment_end
USE io_files, ONLY : prefix, tmp_dir, outdir
USE io_global, ONLY : ionode, ionode_id
USE kinds, ONLY : DP
USE mp, ONLY : mp_bcast
USE mp_global, ONLY : mp_startup
USE mp_world, ONLY : world_comm
IMPLICIT NONE
character(len=6) :: codename = 'BGW2PW'
integer :: real_or_complex
logical :: wfng_flag
character ( len = 256 ) :: wfng_file
integer :: wfng_nband
logical :: rhog_flag
character ( len = 256 ) :: rhog_file
NAMELIST / input_bgw2pw / prefix, outdir, &
real_or_complex, wfng_flag, wfng_file, wfng_nband, &
rhog_flag, rhog_file
integer :: ios
character ( len = 256 ) :: input_file_name
character ( len = 256 ) :: output_dir_name
character (len=256), external :: trimcheck
#ifdef __PARA
CALL mp_startup ( )
#endif
CALL environment_start ( codename )
prefix = 'prefix'
CALL get_env ( 'ESPRESSO_TMPDIR', outdir )
IF ( TRIM ( outdir ) == ' ' ) outdir = './'
real_or_complex = 2
wfng_flag = .FALSE.
wfng_file = 'WFN'
wfng_nband = 0
rhog_flag = .FALSE.
rhog_file = 'RHO'
IF ( ionode ) THEN
CALL input_from_file ( )
READ ( 5, input_bgw2pw, iostat = ios )
IF ( ios /= 0 ) CALL errore ( codename, 'input_bgw2pw', abs ( ios ) )
IF ( real_or_complex /= 1 .AND. real_or_complex /= 2 ) &
CALL errore ( codename, 'real_or_complex', 1 )
IF ( wfng_nband .LT. 0 ) CALL errore ( codename, 'wfng_nband', 1 )
ENDIF
tmp_dir = trimcheck ( outdir )
CALL mp_bcast ( outdir, ionode_id, world_comm )
CALL mp_bcast ( tmp_dir, ionode_id, world_comm )
CALL mp_bcast ( prefix, ionode_id, world_comm )
CALL mp_bcast ( real_or_complex, ionode_id, world_comm )
CALL mp_bcast ( wfng_flag, ionode_id, world_comm )
CALL mp_bcast ( wfng_file, ionode_id, world_comm )
CALL mp_bcast ( wfng_nband, ionode_id, world_comm )
CALL mp_bcast ( rhog_flag, ionode_id, world_comm )
CALL mp_bcast ( rhog_file, ionode_id, world_comm )
CALL read_file ( )
CALL openfil_pp ( )
IF ( wfng_flag ) THEN
input_file_name = TRIM ( outdir ) // '/' // TRIM ( wfng_file )
output_dir_name = TRIM ( outdir ) // '/' // TRIM ( prefix ) // '.save'
IF ( ionode ) WRITE ( 6, '(5x,"call write_evc")' )
CALL start_clock ( 'write_evc' )
CALL write_evc ( input_file_name, real_or_complex, wfng_nband, &
output_dir_name )
CALL stop_clock ( 'write_evc' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_evc",/)' )
ENDIF
IF ( rhog_flag ) THEN
input_file_name = TRIM ( outdir ) // '/' // TRIM ( rhog_file )
output_dir_name = TRIM ( outdir ) // '/' // TRIM ( prefix ) // '.save'
IF ( ionode ) WRITE ( 6, '(5x,"call write_cd")' )
CALL start_clock ( 'write_cd' )
CALL write_cd ( input_file_name, real_or_complex, output_dir_name )
CALL stop_clock ( 'write_cd' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_cd",/)' )
ENDIF
IF ( ionode ) WRITE ( 6, * )
IF ( wfng_flag ) CALL print_clock ( 'write_evc' )
IF ( rhog_flag ) CALL print_clock ( 'write_cd' )
CALL environment_end ( codename )
CALL stop_pp ( )
STOP
CONTAINS
!-------------------------------------------------------------------------------
SUBROUTINE write_evc ( input_file_name, real_or_complex, &
wfng_nband, output_dir_name )
USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg
USE constants, ONLY : eps6
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, ngm_g, ig_l2g, mill, g
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat
USE iotk_module, ONLY : iotk_attlenx, iotk_free_unit, iotk_open_write, &
iotk_write_begin, iotk_write_attr, iotk_write_empty, iotk_write_dat, &
iotk_write_end, iotk_close_write, iotk_index
USE kinds, ONLY : DP
USE klist, ONLY : xk, nks, nkstot
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_bcast, mp_sum, mp_max, mp_barrier
USE mp_world, ONLY : world_comm, nproc
USE mp_pools, ONLY : kunit, npool, my_pool_id, intra_pool_comm
USE symm_base, ONLY : s, nsym
USE xml_io_base, ONLY : create_directory
USE qexml_module, ONLY : qexml_kpoint_dirname, qexml_wfc_filename
#ifdef __PARA
USE parallel_include, ONLY : MPI_INTEGER, MPI_DOUBLE_COMPLEX
#endif
USE wvfct, ONLY : npwx, g2kin, ecutwfc
IMPLICIT NONE
character ( len = 256 ), intent ( in ) :: input_file_name
integer, intent ( in ) :: real_or_complex
integer, intent ( in ) :: wfng_nband
character ( len = 256 ), intent ( in ) :: output_dir_name
logical :: f1, f2
integer :: ierr, i, j, iu, ik, is, ib, ig, jg, fg, ir, &
na, nk, ns, nb, nbgw, ng, ngkmax, ntran, cell_symmetry, &
nkbl, nkl, nkr, iks, ike, npw, npw_g, ngkdist_l, ngkdist_g, &
igk_l2g, irecord, nrecord, ng_irecord, nr ( 3 )
real ( DP ) :: ecutrho, ecutwfn, celvol, recvol, al, bl, xdel, &
a ( 3, 3 ), b ( 3, 3 ), adot ( 3, 3 ), bdot ( 3, 3 )
character :: sdate*32, stime*32, stitle*32
character ( len = 256 ) :: filename
character ( iotk_attlenx ) :: attr
integer, allocatable :: itmp ( : )
integer, allocatable :: ngk ( : )
integer, allocatable :: gvec ( :, : )
integer, allocatable :: igk_buf ( : )
integer, allocatable :: igk_dist ( :, : )
integer, allocatable :: gk_buf ( :, : )
integer, allocatable :: gk_dist ( :, : )
real ( DP ), allocatable :: k ( :, : )
real ( DP ), allocatable :: en ( :, :, : )
real ( DP ), allocatable :: oc ( :, :, : )
real ( DP ), allocatable :: wfngr ( :, : )
complex ( DP ), allocatable :: wfngc ( :, : )
complex ( DP ), allocatable :: wfng_buf ( :, : )
complex ( DP ), allocatable :: wfng_dist ( :, :, :, : )
CALL check_inversion ( real_or_complex, nsym, s, nspin, .true., .true. )
IF ( ionode ) CALL iotk_free_unit ( iu )
IF ( ionode ) THEN
OPEN ( unit = iu, file = TRIM ( input_file_name ), &
form = 'unformatted', status = 'old' )
READ ( iu ) stitle, sdate, stime
ENDIF
CALL mp_bcast ( stitle, ionode_id, world_comm )
f1 = real_or_complex == 1 .AND. stitle(1:8) == 'WFN-Real'
f2 = real_or_complex == 2 .AND. stitle(1:11) == 'WFN-Complex'
IF ( ( .NOT. f1 ) .AND. ( .NOT. f2 ) ) &
CALL errore ( 'write_evc', 'file header', 1 )
IF ( ionode ) THEN
READ ( iu ) ns, ng, ntran, cell_symmetry, na, ecutrho, nk, nb, ngkmax, ecutwfn
READ ( iu ) ( nr ( ir ), ir = 1, 3 )
READ ( iu ) celvol, al, ( ( a ( j, i ), j = 1, 3 ), i = 1, 3 ), &
( ( adot ( j, i ), j = 1, 3 ), i = 1, 3 )
READ ( iu ) recvol, bl, ( ( b ( j, i ), j = 1, 3 ), i = 1, 3 ), &
( ( bdot ( j, i ), j = 1, 3 ), i = 1, 3 )
ENDIF
CALL mp_bcast ( ns, ionode_id, world_comm )
CALL mp_bcast ( ng, ionode_id, world_comm )
CALL mp_bcast ( ntran, ionode_id, world_comm )
CALL mp_bcast ( cell_symmetry, ionode_id, world_comm )
CALL mp_bcast ( na, ionode_id, world_comm )
CALL mp_bcast ( ecutrho, ionode_id, world_comm )
CALL mp_bcast ( nk, ionode_id, world_comm )
CALL mp_bcast ( nb, ionode_id, world_comm )
CALL mp_bcast ( ngkmax, ionode_id, world_comm )
CALL mp_bcast ( ecutwfn, ionode_id, world_comm )
CALL mp_bcast ( nr, ionode_id, world_comm )
CALL mp_bcast ( celvol, ionode_id, world_comm )
CALL mp_bcast ( al, ionode_id, world_comm )
CALL mp_bcast ( a, ionode_id, world_comm )
CALL mp_bcast ( adot, ionode_id, world_comm )
CALL mp_bcast ( recvol, ionode_id, world_comm )
CALL mp_bcast ( bl, ionode_id, world_comm )
CALL mp_bcast ( b, ionode_id, world_comm )
CALL mp_bcast ( bdot, ionode_id, world_comm )
IF ( ns .NE. nspin ) CALL errore ( 'write_evc', 'ns', 1 )
IF ( ng .NE. ngm_g ) CALL errore ( 'write_evc', 'ng', 1 )
IF ( na .NE. nat ) CALL errore ( 'write_evc', 'na', 1 )
IF ( nk .NE. nkstot / nspin ) CALL errore ( 'write_evc', 'nk', 1 )
IF ( nr ( 1 ) .NE. dfftp%nr1 .OR. nr ( 2 ) .NE. dfftp%nr2 .OR. nr ( 3 ) .NE. dfftp%nr3 ) &
CALL errore ( 'write_evc', 'nr', 1 )
IF ( abs ( celvol - omega ) .GT. eps6 ) &
CALL errore ( 'write_evc', 'unit cell volume', 1 )
xdel = 0.0D0
DO i = 1, 3
DO j = 1, 3
xdel = xdel + abs ( al * a ( j, i ) - alat * at ( j, i ) )
ENDDO
ENDDO
IF ( xdel .GT. eps6 ) &
CALL errore ( 'write_evc', 'direct lattice vectors', 1 )
xdel = 0.0D0
DO i = 1, 3
DO j = 1, 3
xdel = xdel + abs ( bl * b ( j, i ) - tpiba * bg ( j, i ) )
ENDDO
ENDDO
IF ( xdel .GT. eps6 ) &
CALL errore ( 'write_evc', 'reciprocal lattice vectors', 1 )
nbgw = nb
IF ( wfng_nband .GT. 0 .AND. wfng_nband .LT. nb ) nb = wfng_nband
IF ( MOD ( ngkmax, nproc ) .EQ. 0 ) THEN
ngkdist_l = ngkmax / nproc
ELSE
ngkdist_l = ngkmax / nproc + 1
ENDIF
ngkdist_g = ngkdist_l * nproc
ALLOCATE ( ngk ( nk ) )
ALLOCATE ( k ( 3, nk ) )
ALLOCATE ( en ( nb, nk, ns ) )
ALLOCATE ( oc ( nb, nk, ns ) )
ALLOCATE ( gvec ( 3, ng ) )
ALLOCATE ( igk_buf ( ngkdist_g ) )
ALLOCATE ( igk_dist ( ngkdist_l, nk ) )
ALLOCATE ( gk_buf ( 3, ngkdist_g ) )
ALLOCATE ( gk_dist ( 3, ngkdist_l ) )
IF ( real_or_complex .EQ. 1 ) THEN
ALLOCATE ( wfngr ( ngkmax, ns ) )
ELSE
ALLOCATE ( wfngc ( ngkmax, ns ) )
ENDIF
ALLOCATE ( wfng_buf ( ngkdist_g, ns ) )
ALLOCATE ( wfng_dist ( ngkdist_l, nb, ns, nk ) )
IF ( ionode ) THEN
READ ( iu )
READ ( iu )
READ ( iu )
READ ( iu ) ( ngk ( ik ), ik = 1, nk )
READ ( iu )
READ ( iu ) ( ( k ( ir, ik ), ir = 1, 3 ), ik = 1, nk )
READ ( iu )
READ ( iu )
READ ( iu ) ( ( ( en ( ib, ik, is ), ib = 1, nb ), ik = 1, nk ), is = 1, ns )
READ ( iu ) ( ( ( oc ( ib, ik, is ), ib = 1, nb ), ik = 1, nk ), is = 1, ns )
READ ( iu ) nrecord
ig = 1
DO irecord = 1, nrecord
READ ( iu ) ng_irecord
READ ( iu ) ( ( gvec ( ir, jg ), ir = 1, 3 ), jg = ig, ig + ng_irecord - 1 )
ig = ig + ng_irecord
ENDDO
ENDIF
IF ( ionode ) THEN
CALL cryst_to_cart ( nk, k, bg, 1 )
DO is = 1, ns
DO ik = 1, nk
DO ib = 1, nb
en ( ib, ik, is ) = en ( ib, ik, is ) / 2.0D0
ENDDO
ENDDO
ENDDO
ENDIF
CALL mp_bcast ( ngk, ionode_id, world_comm )
CALL mp_bcast ( k, ionode_id, world_comm )
CALL mp_bcast ( en, ionode_id, world_comm )
CALL mp_bcast ( oc, ionode_id, world_comm )
CALL mp_bcast ( gvec, ionode_id, world_comm )
fg = 0
DO ig = 1, ngm
IF ( ( gvec ( 1, ig_l2g ( ig ) ) .NE. mill ( 1, ig ) ) .OR. &
( gvec ( 2, ig_l2g ( ig ) ) .NE. mill ( 2, ig ) ) .OR. &
( gvec ( 3, ig_l2g ( ig ) ) .NE. mill ( 3, ig ) ) ) &
fg = fg + 1
ENDDO
CALL mp_sum ( fg, intra_pool_comm )
IF ( fg .GT. 0 ) THEN
IF ( ionode ) WRITE ( 6, 101 )
gvec ( :, : ) = 0
DO ig = 1, ngm
gvec ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
gvec ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
gvec ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
CALL mp_sum ( gvec, intra_pool_comm )
ENDIF
DO ik = 1, nk
IF ( ionode ) THEN
READ ( iu ) nrecord
ig = 1
DO irecord = 1, nrecord
READ ( iu ) ng_irecord
READ ( iu ) ( ( gk_buf ( ir, jg ), ir = 1, 3 ), jg = ig, ig + ng_irecord - 1 )
ig = ig + ng_irecord
ENDDO
DO ig = ngk ( ik ) + 1, ngkdist_g
DO ir = 1, 3
gk_buf ( ir, ig ) = 0
ENDDO
ENDDO
ENDIF
#ifdef __PARA
CALL mp_barrier ( world_comm )
CALL MPI_Scatter ( gk_buf, 3 * ngkdist_l, MPI_INTEGER, &
gk_dist, 3 * ngkdist_l, MPI_INTEGER, &
ionode_id, world_comm, ierr )
IF ( ierr .GT. 0 ) CALL errore ( 'write_evc', 'mpi_scatter', ierr )
#else
DO ig = 1, ngkdist_g
DO ir = 1, 3
gk_dist ( ir, ig ) = gk_buf ( ir, ig )
ENDDO
ENDDO
#endif
DO ig = 1, ngkdist_l
DO jg = 1, ng
IF ( gk_dist ( 1, ig ) .EQ. gvec ( 1, jg ) .AND. &
gk_dist ( 2, ig ) .EQ. gvec ( 2, jg ) .AND. &
gk_dist ( 3, ig ) .EQ. gvec ( 3, jg ) ) THEN
igk_dist ( ig, ik ) = jg
EXIT
ENDIF
ENDDO
ENDDO
DO ib = 1, nb
IF ( ionode ) THEN
READ ( iu ) nrecord
ig = 1
DO irecord = 1, nrecord
READ ( iu ) ng_irecord
IF ( real_or_complex .EQ. 1 ) THEN
READ ( iu ) ( ( wfngr ( jg, is ), jg = ig, ig + ng_irecord - 1 ), is = 1, ns )
ELSE
READ ( iu ) ( ( wfngc ( jg, is ), jg = ig, ig + ng_irecord - 1 ), is = 1, ns )
ENDIF
ig = ig + ng_irecord
ENDDO
DO is = 1, ns
IF ( real_or_complex .EQ. 1 ) THEN
DO ig = 1, ngk ( ik )
wfng_buf ( ig, is ) = CMPLX ( wfngr ( ig, is ), 0.0D0 )
ENDDO
ELSE
DO ig = 1, ngk ( ik )
wfng_buf ( ig, is ) = wfngc ( ig, is )
ENDDO
ENDIF
DO ig = ngk ( ik ) + 1, ngkdist_g
wfng_buf ( ig, is ) = ( 0.0D0, 0.0D0 )
ENDDO
ENDDO
ENDIF
#ifdef __PARA
DO is = 1, ns
CALL mp_barrier ( world_comm )
CALL MPI_Scatter ( wfng_buf ( :, is ), ngkdist_l, MPI_DOUBLE_COMPLEX, &
wfng_dist ( :, ib, is, ik ), ngkdist_l, MPI_DOUBLE_COMPLEX, &
ionode_id, world_comm, ierr )
IF ( ierr .GT. 0 ) CALL errore ( 'write_evc', 'mpi_scatter', ierr )
ENDDO
#else
DO is = 1, ns
DO ig = 1, ngkdist_g
wfng_dist ( ig, ib, is, ik ) = wfng_buf ( ig, is )
ENDDO
ENDDO
#endif
ENDDO
IF ( ik .LT. nk ) THEN
DO ib = nb + 1, nbgw
IF ( ionode ) THEN
READ ( iu ) nrecord
DO irecord = 1, nrecord
READ ( iu )
READ ( iu )
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
IF ( ionode ) THEN
CLOSE ( unit = iu, status = 'keep' )
ENDIF
DEALLOCATE ( gk_buf )
DEALLOCATE ( gk_dist )
IF ( real_or_complex .EQ. 1 ) THEN
DEALLOCATE ( wfngr )
ELSE
DEALLOCATE ( wfngc )
ENDIF
CALL mp_bcast ( ngk, ionode_id, world_comm )
nkbl = nkstot / kunit
nkl = kunit * ( nkbl / npool )
nkr = ( nkstot - nkl * npool ) / kunit
IF ( my_pool_id .LT. nkr ) nkl = nkl + kunit
iks = nkl * my_pool_id + 1
IF ( my_pool_id .GE. nkr ) iks = iks + nkr * kunit
ike = iks + nkl - 1
npw_g = 0
ALLOCATE ( itmp ( npwx ) )
DO ik = 1, nks
DO ig = 1, npwx
itmp ( ig ) = 0
ENDDO
npw = npwx
CALL gk_sort ( xk ( 1, ik + iks - 1 ), ngm, g, ecutwfc / tpiba2, &
npw, itmp ( 1 ), g2kin )
DO ig = 1, npw
igk_l2g = ig_l2g ( itmp ( ig ) )
IF ( igk_l2g .GT. npw_g ) npw_g = igk_l2g
ENDDO
ENDDO
DEALLOCATE ( itmp )
CALL mp_max ( npw_g, world_comm )
CALL create_directory ( output_dir_name )
DO ik = 1, nk
CALL create_directory (qexml_kpoint_dirname( output_dir_name, ik ) )
ENDDO
filename = TRIM ( output_dir_name ) // '/gvectors.dat'
IF ( ionode ) THEN
CALL iotk_open_write ( iu, FILE = TRIM ( filename ), SKIP_ROOT = .TRUE., BINARY = .TRUE. )
CALL iotk_write_begin ( iu, "G-VECTORS" )
CALL iotk_write_attr ( attr, "nr1s", nr ( 1 ), FIRST = .TRUE. )
CALL iotk_write_attr ( attr, "nr2s", nr ( 2 ) )
CALL iotk_write_attr ( attr, "nr3s", nr ( 3 ) )
CALL iotk_write_attr ( attr, "gvect_number", ng )
CALL iotk_write_attr ( attr, "gamma_only", .FALSE. )
CALL iotk_write_attr ( attr, "units", "crystal" )
CALL iotk_write_empty ( iu, "INFO", ATTR = attr )
CALL iotk_write_dat ( iu, "g", gvec ( 1 : 3, 1 : ng ), COLUMNS = 3 )
CALL iotk_write_end ( iu, "G-VECTORS" )
CALL iotk_close_write ( iu )
ENDIF
DO ik = 1, nk
filename = TRIM ( qexml_wfc_filename ( output_dir_name, 'gkvectors', ik ) )
IF ( ionode ) THEN
CALL iotk_open_write ( iu, FILE = TRIM ( filename ), ROOT="GK-VECTORS", BINARY = .TRUE. )
CALL iotk_write_dat ( iu, "NUMBER_OF_GK-VECTORS", ngk ( ik ) )
CALL iotk_write_dat ( iu, "MAX_NUMBER_OF_GK-VECTORS", ngkmax )
CALL iotk_write_dat ( iu, "GAMMA_ONLY", .FALSE. )
CALL iotk_write_attr ( attr, "UNITS", "2 pi / a", FIRST = .TRUE. )
CALL iotk_write_dat ( iu, "K-POINT_COORDS", k ( :, ik ), ATTR = attr )
ENDIF
#ifdef __PARA
CALL mp_barrier ( world_comm )
CALL MPI_Gather ( igk_dist ( :, ik ) , ngkdist_l, MPI_INTEGER, &
igk_buf, ngkdist_l, MPI_INTEGER, &
ionode_id, world_comm, ierr )
IF ( ierr .GT. 0 ) CALL errore ( 'write_evc', 'mpi_gather', ierr )
#else
DO ig = 1, ngkdist_g
igk_buf ( ig ) = igk_dist ( ig, ik )
ENDDO
#endif
IF ( ionode ) THEN
CALL iotk_write_dat ( iu, "INDEX", igk_buf ( 1 : ngk ( ik ) ) )
CALL iotk_write_dat ( iu, "GRID", gvec ( 1 : 3, igk_buf ( 1 : ngk ( ik ) ) ), COLUMNS = 3 )
CALL iotk_close_write ( iu )
ENDIF
DO is = 1, ns
IF ( ns .GT. 1 ) THEN
filename = TRIM ( qexml_wfc_filename ( output_dir_name, 'eigenval', ik, is, EXTENSION = 'xml' ) )
ELSE
filename = TRIM ( qexml_wfc_filename ( output_dir_name, 'eigenval', ik, EXTENSION = 'xml' ) )
ENDIF
IF ( ionode ) THEN
CALL iotk_open_write ( iu, FILE = TRIM ( filename ), BINARY = .FALSE. )
CALL iotk_write_attr ( attr, "nbnd", nb, FIRST = .TRUE. )
CALL iotk_write_attr ( attr, "ik", ik )
IF ( ns .GT. 1 ) CALL iotk_write_attr ( attr, "ispin", is )
CALL iotk_write_empty ( iu, "INFO", ATTR = attr )
CALL iotk_write_attr ( attr, "UNITS", "Hartree", FIRST = .TRUE. )
CALL iotk_write_empty ( iu, "UNITS_FOR_ENERGIES", ATTR = attr )
CALL iotk_write_dat ( iu, "EIGENVALUES", en ( :, ik, is ) )
CALL iotk_write_dat ( iu, "OCCUPATIONS", oc ( :, ik, is ) )
CALL iotk_close_write ( iu )
ENDIF
IF ( ns .GT. 1 ) THEN
filename = TRIM ( qexml_wfc_filename ( output_dir_name, 'evc', ik, is ) )
ELSE
filename = TRIM ( qexml_wfc_filename ( output_dir_name, 'evc', ik ) )
ENDIF
IF ( ionode ) THEN
CALL iotk_open_write ( iu, FILE = TRIM ( filename ), ROOT = "WFC", BINARY = .TRUE. )
CALL iotk_write_attr ( attr, "ngw", npw_g, FIRST = .TRUE. )
CALL iotk_write_attr ( attr, "igwx", ngk ( ik ) )
CALL iotk_write_attr ( attr, "gamma_only", .FALSE. )
CALL iotk_write_attr ( attr, "nbnd", nb )
CALL iotk_write_attr ( attr, "ik", ik )
CALL iotk_write_attr ( attr, "nk", nk )
CALL iotk_write_attr ( attr, "ispin", is )
CALL iotk_write_attr ( attr, "nspin", ns )
CALL iotk_write_attr ( attr, "scale_factor", 1.0D0 )
CALL iotk_write_empty ( iu, "INFO", attr )
ENDIF
DO ib = 1, nb
#ifdef __PARA
CALL mp_barrier ( world_comm )
CALL MPI_Gather ( wfng_dist ( :, ib, is, ik ), ngkdist_l, MPI_DOUBLE_COMPLEX, &
wfng_buf ( :, is ), ngkdist_l, MPI_DOUBLE_COMPLEX, &
ionode_id, world_comm, ierr )
IF ( ierr .GT. 0 ) CALL errore ( 'write_evc', 'mpi_gather', ierr )
#else
DO ig = 1, ngkdist_g
wfng_buf ( ig, is ) = wfng_dist ( ig, ib, is, ik )
ENDDO
#endif
IF ( ionode ) CALL iotk_write_dat ( iu, "evc" // iotk_index ( ib ), wfng_buf ( 1 : ngk ( ik ), is ) )
ENDDO
IF ( ionode ) CALL iotk_close_write ( iu )
ENDDO
ENDDO
DEALLOCATE ( ngk )
DEALLOCATE ( k )
DEALLOCATE ( en )
DEALLOCATE ( oc )
DEALLOCATE ( gvec )
DEALLOCATE ( igk_buf )
DEALLOCATE ( igk_dist )
DEALLOCATE ( wfng_buf )
DEALLOCATE ( wfng_dist )
CALL mp_barrier ( world_comm )
RETURN
101 FORMAT ( 5X, "WARNING: reordering G-vectors" )
END SUBROUTINE write_evc
!-------------------------------------------------------------------------------
SUBROUTINE write_cd ( input_file_name, real_or_complex, output_dir_name )
USE cell_base, ONLY : omega, alat, tpiba, at, bg
USE constants, ONLY : eps6
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : invfft
USE gvect, ONLY : ngm, ngm_g, ig_l2g, nl, mill
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat
USE io_rho_xml, ONLY : write_rho
USE iotk_module, ONLY : iotk_attlenx, iotk_free_unit, iotk_open_write, &
iotk_write_begin, iotk_write_attr, iotk_write_empty, iotk_write_dat, &
iotk_write_end, iotk_close_write
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_bcast, mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE mp_world, ONLY : world_comm
USE scf, ONLY : rho
USE symm_base, ONLY : s, nsym
USE wavefunctions_module, ONLY : psic
USE xml_io_base, ONLY : create_directory
IMPLICIT NONE
character ( len = 256 ), intent ( in ) :: input_file_name
integer, intent ( in ) :: real_or_complex
character ( len = 256 ), intent ( in ) :: output_dir_name
logical :: f1, f2
integer :: i, j, iu, is, ig, jg, fg, ir, ns, ng, &
ntran, cell_symmetry, na, irecord, nrecord, ng_irecord, nr ( 3 )
real ( DP ) :: ecutrho, celvol, recvol, al, bl, xdel, &
a ( 3, 3 ), b ( 3, 3 ), adot ( 3, 3 ), bdot ( 3, 3 )
character :: sdate*32, stime*32, stitle*32
character ( len = 256 ) :: filename
character ( iotk_attlenx ) :: attr
integer, allocatable :: gvec ( :, : )
real ( DP ), allocatable :: rhogr ( :, : )
complex ( DP ), allocatable :: rhogc ( :, : )
complex ( DP ), allocatable :: rhog ( :, : )
complex ( DP ), allocatable :: rhog_unsrt ( :, : )
CALL check_inversion ( real_or_complex, nsym, s, nspin, .true., .true. )
IF ( ionode ) CALL iotk_free_unit ( iu )
IF ( ionode ) THEN
OPEN ( unit = iu, file = TRIM ( input_file_name ), &
form = 'unformatted', status = 'old' )
READ ( iu ) stitle, sdate, stime
ENDIF
CALL mp_bcast ( stitle, ionode_id, world_comm )
f1 = real_or_complex == 1 .AND. stitle(1:8) == 'RHO-Real'
f2 = real_or_complex == 2 .AND. stitle(1:11) == 'RHO-Complex'
IF ( ( .NOT. f1 ) .AND. ( .NOT. f2 ) ) &
CALL errore ( 'write_cd', 'file header', 1 )
IF ( ionode ) THEN
READ ( iu ) ns, ng, ntran, cell_symmetry, na, ecutrho
READ ( iu ) ( nr ( ir ), ir = 1, 3 )
READ ( iu ) celvol, al, ( ( a ( j, i ), j = 1, 3 ), i = 1, 3 ), &
( ( adot ( j, i ), j = 1, 3 ), i = 1, 3 )
READ ( iu ) recvol, bl, ( ( b ( j, i ), j = 1, 3 ), i = 1, 3 ), &
( ( bdot ( j, i ), j = 1, 3 ), i = 1, 3 )
ENDIF
CALL mp_bcast ( ns, ionode_id, world_comm )
CALL mp_bcast ( ng, ionode_id, world_comm )
CALL mp_bcast ( ntran, ionode_id, world_comm )
CALL mp_bcast ( cell_symmetry, ionode_id, world_comm )
CALL mp_bcast ( na, ionode_id, world_comm )
CALL mp_bcast ( ecutrho, ionode_id, world_comm )
CALL mp_bcast ( nr, ionode_id, world_comm )
CALL mp_bcast ( celvol, ionode_id, world_comm )
CALL mp_bcast ( al, ionode_id, world_comm )
CALL mp_bcast ( a, ionode_id, world_comm )
CALL mp_bcast ( adot, ionode_id, world_comm )
CALL mp_bcast ( recvol, ionode_id, world_comm )
CALL mp_bcast ( bl, ionode_id, world_comm )
CALL mp_bcast ( b, ionode_id, world_comm )
CALL mp_bcast ( bdot, ionode_id, world_comm )
IF ( ns .NE. nspin ) CALL errore ( 'write_cd', 'ns', 1 )
IF ( ng .NE. ngm_g ) CALL errore ( 'write_cd', 'ng', 1 )
IF ( na .NE. nat ) CALL errore ( 'write_cd', 'na', 1 )
IF ( nr ( 1 ) .NE. dfftp%nr1 .OR. nr ( 2 ) .NE. dfftp%nr2 .OR. nr ( 3 ) .NE. dfftp%nr3 ) &
CALL errore ( 'write_cd', 'nr', 1 )
IF ( abs ( celvol - omega ) .GT. eps6 ) &
CALL errore ( 'write_cd', 'unit cell volume', 1 )
xdel = 0.0D0
DO i = 1, 3
DO j = 1, 3
xdel = xdel + abs ( al * a ( j, i ) - alat * at ( j, i ) )
ENDDO
ENDDO
IF ( xdel .GT. eps6 ) &
CALL errore ( 'write_cd', 'direct lattice vectors', 1 )
xdel = 0.0D0
DO i = 1, 3
DO j = 1, 3
xdel = xdel + abs ( bl * b ( j, i ) - tpiba * bg ( j, i ) )
ENDDO
ENDDO
IF ( xdel .GT. eps6 ) &
CALL errore ( 'write_cd', 'reciprocal lattice vectors', 1 )
ALLOCATE ( gvec ( 3, ng ) )
IF ( real_or_complex .EQ. 1 ) THEN
ALLOCATE ( rhogr ( ng, ns ) )
ELSE
ALLOCATE ( rhogc ( ng, ns ) )
ENDIF
ALLOCATE ( rhog ( ng, ns ) )
IF ( ionode ) THEN
READ ( iu )
READ ( iu )
READ ( iu )
READ ( iu ) nrecord
ig = 1
DO irecord = 1, nrecord
READ ( iu ) ng_irecord
READ ( iu ) ( ( gvec ( ir, jg ), ir = 1, 3 ), jg = ig, ig + ng_irecord - 1 )
ig = ig + ng_irecord
ENDDO
READ ( iu ) nrecord
ig = 1
DO irecord = 1, nrecord
READ ( iu ) ng_irecord
IF ( real_or_complex .EQ. 1 ) THEN
READ ( iu ) ( ( rhogr ( jg, is ), jg = ig, ig + ng_irecord - 1 ), is = 1, ns )
ELSE
READ ( iu ) ( ( rhogc ( jg, is ), jg = ig, ig + ng_irecord - 1 ), is = 1, ns )
ENDIF
ig = ig + ng_irecord
ENDDO
DO is = 1, ns
IF ( real_or_complex .EQ. 1 ) THEN
DO ig = 1, ng
rhog ( ig, is ) = CMPLX ( rhogr ( ig, is ), 0.0D0 )
ENDDO
ELSE
DO ig = 1, ng
rhog ( ig, is ) = rhogc ( ig, is )
ENDDO
ENDIF
ENDDO
CLOSE ( unit = iu, status = 'keep' )
ENDIF
IF ( real_or_complex .EQ. 1 ) THEN
DEALLOCATE ( rhogr )
ELSE
DEALLOCATE ( rhogc )
ENDIF
IF ( ionode ) THEN
DO is = 1, ns
DO ig = 1, ng
rhog ( ig, is ) = rhog ( ig, is ) / CMPLX ( omega, 0.0D0 )
ENDDO
ENDDO
ENDIF
CALL mp_bcast ( gvec, ionode_id, world_comm )
CALL mp_bcast ( rhog, ionode_id, world_comm )
fg = 0
DO ig = 1, ngm
IF ( ( gvec ( 1, ig_l2g ( ig ) ) .NE. mill ( 1, ig ) ) .OR. &
( gvec ( 2, ig_l2g ( ig ) ) .NE. mill ( 2, ig ) ) .OR. &
( gvec ( 3, ig_l2g ( ig ) ) .NE. mill ( 3, ig ) ) ) &
fg = fg + 1
ENDDO
CALL mp_sum ( fg, intra_pool_comm )
IF ( fg .GT. 0 ) THEN
IF ( ionode ) WRITE ( 6, 101 )
ALLOCATE ( rhog_unsrt ( ng, ns ) )
rhog_unsrt ( :, : ) = rhog ( :, : )
rhog ( :, : ) = ( 0.0D0, 0.0D0 )
DO ig = 1, ng
DO jg = 1, ngm
IF ( ( mill ( 1, jg ) .EQ. gvec ( 1, ig ) ) .AND. &
( mill ( 2, jg ) .EQ. gvec ( 2, ig ) ) .AND. &
( mill ( 3, jg ) .EQ. gvec ( 3, ig ) ) ) THEN
DO is = 1, ns
rhog ( ig_l2g ( jg ), is ) = rhog_unsrt ( ig, is )
ENDDO
ENDIF
ENDDO
ENDDO
DEALLOCATE ( rhog_unsrt )
CALL mp_sum ( rhog, intra_pool_comm )
gvec ( :, : ) = 0
DO ig = 1, ngm
gvec ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
gvec ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
gvec ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
CALL mp_sum ( gvec, intra_pool_comm )
ENDIF
DO is = 1, ns
DO ig = 1, ngm
rho%of_g ( ig, is ) = rhog ( ig_l2g ( ig ), is )
ENDDO
ENDDO
DEALLOCATE ( rhog )
DO is = 1, ns
DO ig = 1, ngm
psic ( nl ( ig ) ) = rho%of_g ( ig, is )
ENDDO
CALL invfft ( 'Dense', psic, dfftp )
DO ir = 1, dfftp%nnr
rho%of_r ( ir, is ) = psic ( ir )
ENDDO
ENDDO
CALL create_directory ( output_dir_name )
filename = TRIM ( output_dir_name ) // '/gvectors.dat'
IF ( ionode ) THEN
CALL iotk_open_write ( iu, FILE = TRIM ( filename ), SKIP_ROOT = .TRUE., BINARY = .TRUE. )
CALL iotk_write_begin ( iu, "G-VECTORS" )
CALL iotk_write_attr ( attr, "nr1s", dfftp%nr1, FIRST = .TRUE. )
CALL iotk_write_attr ( attr, "nr2s", dfftp%nr2 )
CALL iotk_write_attr ( attr, "nr3s", dfftp%nr3 )
CALL iotk_write_attr ( attr, "gvect_number", ng )
CALL iotk_write_attr ( attr, "gamma_only", .FALSE. )
CALL iotk_write_attr ( attr, "units", "crystal" )
CALL iotk_write_empty ( iu, "INFO", ATTR = attr )
CALL iotk_write_dat ( iu, "g", gvec ( 1 : 3, 1 : ng ), COLUMNS = 3 )
CALL iotk_write_end ( iu, "G-VECTORS" )
CALL iotk_close_write ( iu )
ENDIF
DEALLOCATE ( gvec )
CALL write_rho ( rho%of_r, nspin )
RETURN
101 FORMAT ( 5X, "WARNING: reordering G-vectors" )
END SUBROUTINE write_cd
!-------------------------------------------------------------------------------
subroutine check_inversion(real_or_complex, ntran, mtrx, nspin, warn, real_need_inv)
! check_inversion Originally By D. Strubbe Last Modified 10/14/2010
! Check whether our choice of real/complex version is appropriate given the
! presence or absence of inversion symmetry.
USE io_global, ONLY : ionode
implicit none
integer, intent(in) :: real_or_complex
integer, intent(in) :: ntran
integer, intent(in) :: mtrx(3, 3, 48)
integer, intent(in) :: nspin
logical, intent(in) :: warn ! set to false to suppress warnings, for converters
logical, intent(in) :: real_need_inv ! use for generating routines to block real without inversion
integer :: invflag, isym, ii, jj, itest
invflag = 0
do isym = 1, ntran
itest = 0
do ii = 1, 3
do jj = 1, 3
if(ii .eq. jj) then
itest = itest + (mtrx(ii, jj, isym) + 1)**2
else
itest = itest + mtrx(ii, jj, isym)**2
endif
enddo
enddo
if(itest .eq. 0) invflag = invflag + 1
if(invflag .gt. 1) call errore('check_inversion', 'More than one inversion symmetry operation is present.', invflag)
enddo
if(real_or_complex .eq. 2) then
if(invflag .ne. 0 .and. warn) then
if(ionode) write(6, '(a)') 'WARNING: Inversion symmetry is present. The real version would be faster.'
endif
else
if(invflag .eq. 0) then
if(real_need_inv) then
call errore('check_inversion', 'The real version cannot be used without inversion symmetry.', -1)
endif
if(ionode) then
write(6, '(a)') 'WARNING: Inversion symmetry is absent in symmetries used to reduce k-grid.'
write(6, '(a)') 'Be sure inversion is still a spatial symmetry, or you must use complex version instead.'
endif
endif
if(nspin .eq. 2) then
call errore('check_inversion', &
'Time-reversal symmetry is absent in spin-polarized calculation. Complex version must be used.', -2)
endif
endif
return
end subroutine check_inversion
!-------------------------------------------------------------------------------
END PROGRAM bgw2pw
espresso-5.1/PP/src/cube.f90 0000644 0001750 0001750 00000014714 12341372773 013666 0 ustar mba mba !
! Copyright (C) 2004 Axel Kohlmeyer
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
! This file holds gaussian cube generation subroutines.
! Adapted by Axel Kohlmeyer from xsf.f90.
! updated by Axel Kohlmeyer on Sep 27, 2004.
! updated by PG on Sep. 15, 2005 to account for the case in which
! nr1x,nr2x,nr3x (the physical dimensions of array rho) differ from
! nr1, nr2, nr3 (the true dimensions)
! updated by PG on Feb, 2013 upon suggestion by Thomas Gruber:
! workaround for VESTA - reverted to previous behavior in Oct 2013
! since workaround is no longer needed
! -------------------------------------------------------------------
! this routine writes a gaussian 98 like formatted cubefile.
! atoms outside the supercell are wrapped back according to PBC.
! plain dumping of the data. no re-gridding or transformation to an
! orthorhombic box (needed for most .cube aware programs :-/).
! -------------------------------------------------------------------
SUBROUTINE write_cubefile ( alat, at, bg, nat, tau, atm, ityp, rho, &
nr1, nr2, nr3, nr1x, nr2x, nr3x, ounit )
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER, INTENT(IN):: nat, ityp(nat), ounit, nr1,nr2,nr3, nr1x,nr2x,nr3x
CHARACTER(len=3), INTENT(IN) :: atm(*)
REAL(DP), INTENT(IN) :: alat, tau(3,nat), at(3,3),bg(3,3), rho(nr1x,nr2x,nr3x)
! --
INTEGER :: i, nt, i1, i2, i3, at_num
INTEGER, EXTERNAL:: atomic_number
real(DP) :: at_chrg, tpos(3), inpos(3)
!C WRITE A FORMATTED 'DENSITY-STYLE' CUBEFILE VERY SIMILAR
!C TO THOSE CREATED BY THE GAUSSIAN PROGRAM OR THE CUBEGEN UTILITY.
!C THE FORMAT IS AS FOLLOWS (LAST CHECKED AGAINST GAUSSIAN 98):
!C
!C LINE FORMAT CONTENTS
!C ===============================================================
!C 1 A TITLE
!C 2 A DESCRIPTION OF PROPERTY STORED IN CUBEFILE
!C 3 I5,3F12.6 #ATOMS, X-,Y-,Z-COORDINATES OF ORIGIN
!C 4-6 I5,3F12.6 #GRIDPOINTS, INCREMENT VECTOR
!C #ATOMS LINES OF ATOM COORDINATES:
!C ... I5,4F12.6 ATOM NUMBER, CHARGE, X-,Y-,Z-COORDINATE
!C REST: 6E13.5 CUBE DATA
!C
!C ALL COORDINATES ARE GIVEN IN ATOMIC UNITS.
WRITE(ounit,*) 'Cubfile created from PWScf calculation'
WRITE(ounit,*) ' Total SCF Density'
! origin is forced to (0.0,0.0,0.0)
WRITE(ounit,'(I5,3F12.6)') nat, 0.0d0, 0.0d0, 0.0d0
WRITE(ounit,'(I5,3F12.6)') nr1, (alat*at(i,1)/dble(nr1),i=1,3)
WRITE(ounit,'(I5,3F12.6)') nr2, (alat*at(i,2)/dble(nr2),i=1,3)
WRITE(ounit,'(I5,3F12.6)') nr3, (alat*at(i,3)/dble(nr3),i=1,3)
DO i=1,nat
nt = ityp(i)
! find atomic number for this atom.
at_num = atomic_number(trim(atm(nt)))
at_chrg= dble(at_num)
! at_chrg could be alternatively set to valence charge
! positions are in cartesian coordinates and a.u.
!
! wrap coordinates back into cell.
tpos = matmul( transpose(bg), tau(:,i) )
tpos = tpos - nint(tpos - 0.5d0)
inpos = alat * matmul( at, tpos )
WRITE(ounit,'(I5,5F12.6)') at_num, at_chrg, inpos
ENDDO
DO i1=1,nr1
DO i2=1,nr2
WRITE(ounit,'(6E13.5)') (rho(i1,i2,i3),i3=1,nr3)
ENDDO
ENDDO
RETURN
END SUBROUTINE write_cubefile
! -------------------------------------------------------------------
! this routine instead writes a re-gridded cubefile (i.e. by B-spline
! interpolation)
! -------------------------------------------------------------------
SUBROUTINE write_cubefile_new (alat, nat, tau, atm, ityp, x0, &
m1, m2, m3, e1, e2, e3, nx, ny, nz, carica, ounit)
USE kinds, ONLY : dp
USE io_global, ONLY : stdout
USE cell_base, ONLY : at
implicit none
real(dp), intent(in) :: alat, tau(3,nat)
integer, intent(in) :: nat, ityp(nat), ounit, nx, ny, nz
character(len=3) :: atm(*)
real(dp), intent(in) :: m1, m2, m3, x0(3), e1(3), e2(3), e3(3), carica(nx,ny,nz)
integer :: ia, i, j, k, at_num
integer, external :: atomic_number
real(dp) :: at_chrg, tpos(3), inpos(3)
real(dp) :: bbmin(3), bbmax(3)
integer, parameter :: natomsmax = 10000
real(dp) :: taupos(3,natomsmax), pos(3)
integer :: natoms, taupostyp(natomsmax)
! generate bounding box
bbmin(:) = 1d30
bbmax(:) = -1d30
call bbox(x0, bbmin, bbmax)
call bbox(x0+e1, bbmin, bbmax)
call bbox(x0+e2, bbmin, bbmax)
call bbox(x0+e3, bbmin, bbmax)
call bbox(x0+e1+e2, bbmin, bbmax)
call bbox(x0+e2+e3, bbmin, bbmax)
call bbox(x0+e3+e1, bbmin, bbmax)
call bbox(x0+e1+e2+e3, bbmin, bbmax)
write(stdout,'(5X,''Bounding box= ['',F12.4,'','',F12.4,'']'')') bbmin(1)*alat, bbmax(1)*alat
write(stdout,'(5X,'' ['',F12.4,'','',F12.4,'']'')') bbmin(2)*alat, bbmax(2)*alat
write(stdout,'(5X,'' ['',F12.4,'','',F12.4,'']'')') bbmin(3)*alat, bbmax(3)*alat
! generate atoms in bounding box
natoms = 0
do i = -5, 5
do j = -5, 5
do k = -5, 5
do ia = 1, nat
pos = tau(:,ia) + i*at(:,1) + j*at(:,2) + k*at(:,3)
if (all(pos >= bbmin) .and. all(pos <= bbmax)) then
natoms = natoms + 1
if (natoms > natomsmax) &
call errore('write_cubefile_new', 'increase natomsmax', natoms)
taupos(:,natoms) = pos(:)
taupostyp(natoms) = ityp(ia)
endif
enddo
enddo
enddo
enddo
write(stdout,'(5X,I6,'' atoms inside bounding box'')') natoms
write(ounit,*) 'cubfile created from pwscf calculation'
write(ounit,*) 'total scf density'
write(ounit,'(i5,3f12.6)') natoms, x0(:)*alat
write(ounit,'(i5,3f12.6)') nx, alat*m1*e1(:)/dble(nx)
write(ounit,'(i5,3f12.6)') ny, alat*m2*e2(:)/dble(ny)
write(ounit,'(i5,3f12.6)') nz, alat*m3*e3(:)/dble(nz)
do ia = 1, natoms
at_num = atomic_number(trim(atm(taupostyp(ia))))
at_chrg = dble(at_num)
write(ounit,'(i5,5f12.6)') at_num, at_chrg, alat*taupos(:,ia)
enddo
do i=1,nx
do j=1,ny
write(ounit,'(6e13.5)') (carica(i,j,k),k=1,nz)
enddo
enddo
return
END SUBROUTINE write_cubefile_new
SUBROUTINE bbox(r, bbmin, bbmax)
USE kinds, only: dp
implicit none
real(dp), intent(in) :: r(3)
real(dp), intent(inout) :: bbmin(3), bbmax(3)
integer :: i
do i = 1, 3
bbmin(i) = min(bbmin(i), r(i))
bbmax(i) = max(bbmax(i), r(i))
enddo
END SUBROUTINE bbox
espresso-5.1/PP/src/add_shift_us.f90 0000644 0001750 0001750 00000017723 12341372773 015407 0 ustar mba mba !
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------------
SUBROUTINE add_shift_us( shift_nl )
!----------------------------------------------------------------------------
!
! ... nonlocal potential contribution to forces
! ... wrapper
!
USE kinds, ONLY : DP
USE wvfct, ONLY : g2kin, ecutwfc
USE control_flags, ONLY : gamma_only
USE cell_base, ONLY : at, bg, tpiba, tpiba2
USE ions_base, ONLY : nat, ntyp => nsp , ityp
USE klist, ONLY : nks, xk
USE gvect, ONLY : g, ngm
USE uspp, ONLY : nkb, vkb, qq, deeq
USE uspp_param, ONLY : upf, nh, newpseudo
USE wvfct, ONLY : nbnd, npw, npwx, igk, wg, et
USE lsda_mod, ONLY : lsda, current_spin, isk
USE symme, ONLY : symscalar
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY : iunwfc, nwordwfc
USE becmod, ONLY : calbec
!
IMPLICIT NONE
!
! ... the dummy variable
!
REAL(DP) :: shift_nl(nat)
! output: the nonlocal contribution
!
!
IF ( gamma_only ) THEN
!
CALL add_shift_us_gamma()
!
ELSE
!
CALL add_shift_us_k()
!
ENDIF
!
RETURN
!
CONTAINS
!
!-----------------------------------------------------------------------
SUBROUTINE add_shift_us_gamma()
!-----------------------------------------------------------------------
!
! ... calculation at gamma
!
USE mp_global, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
IMPLICIT NONE
!
REAL(DP), ALLOCATABLE :: rbecp(:,:), shift_(:)
! auxiliary variables contain
REAL(DP) :: ps
INTEGER :: ik, ibnd, ih, jh, na, nt, ikb, jkb, ijkb0
! counters
!
!
!
ALLOCATE( rbecp( nkb, nbnd ), shift_(nat) )
!
shift_(:) = 0.d0
!
! ... the forces are a sum over the K points and the bands
!
DO ik = 1, nks
IF ( lsda ) current_spin = isk(ik)
!
CALL gk_sort (xk(1,ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
IF ( nks > 1 ) THEN
CALL davcio( evc, 2*nwordwfc, iunwfc, ik, -1 )
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
ENDIF
!
CALL calbec ( npw, vkb, evc, rbecp )
!
ijkb0 = 0
DO nt = 1, ntyp
DO na = 1, nat
IF ( ityp(na) == nt ) THEN
DO ih = 1, nh(nt)
ikb = ijkb0 + ih
DO ibnd = 1, nbnd
ps = deeq(ih,ih,na,current_spin) - &
et(ibnd,ik) * qq(ih,ih,nt)
shift_(na) = shift_(na) + ps * wg(ibnd,ik) * &
rbecp(ikb,ibnd) * rbecp(ikb,ibnd)
ENDDO
!
IF ( upf(nt)%tvanp .or. newpseudo(nt) ) THEN
!
! ... in US case there is a contribution for jh<>ih.
! ... We use here the symmetry in the interchange
! ... of ih and jh
!
DO jh = ( ih + 1 ), nh(nt)
jkb = ijkb0 + jh
DO ibnd = 1, nbnd
ps = deeq(ih,jh,na,current_spin) - &
et(ibnd,ik) * qq(ih,jh,nt)
shift_(na) = shift_(na) + ps * wg(ibnd,ik) * &
2.d0 *rbecp(ikb,ibnd) *rbecp(jkb,ibnd)
ENDDO
ENDDO
ENDIF
ENDDO
ijkb0 = ijkb0 + nh(nt)
ENDIF
ENDDO
ENDDO
ENDDO
!
#ifdef __MPI
!
! ... collect contributions across pools
!
CALL mp_sum( shift_, inter_pool_comm )
#endif
!
! ... Since our summation over k points was only on the irreducible
! ... BZ we have to symmetrize the shifts.
!
CALL symscalar( nat, shift_ )
!
shift_nl(:) = shift_nl(:) + shift_(:)
!
DEALLOCATE( rbecp, shift_ )
!
RETURN
!
END SUBROUTINE add_shift_us_gamma
!
!-----------------------------------------------------------------------
SUBROUTINE add_shift_us_k()
!-----------------------------------------------------------------------
!
USE mp_global, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
IMPLICIT NONE
!
REAL(DP), ALLOCATABLE :: shift_(:)
! auxiliary variable
COMPLEX(DP), ALLOCATABLE :: becp(:,:)
! contains products of wavefunctions and beta
REAL(DP) :: ps
INTEGER :: ik, ibnd, ih, jh, na, nt, ikb, jkb, ijkb0
! counters
!
ALLOCATE( becp(nkb,nbnd), shift_( nat ) )
shift_(:) = 0.D0
!
! ... the shifts are a sum over the K points and the bands
!
DO ik = 1, nks
IF ( lsda ) current_spin = isk(ik)
!
CALL gk_sort (xk(1,ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
IF ( nks > 1 ) THEN
CALL davcio( evc, 2*nwordwfc, iunwfc, ik, -1 )
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
ENDIF
!
CALL calbec( npw, vkb, evc, becp )
!
ijkb0 = 0
DO nt = 1, ntyp
DO na = 1, nat
IF ( ityp(na) == nt ) THEN
DO ih = 1, nh(nt)
ikb = ijkb0 + ih
DO ibnd = 1, nbnd
ps = deeq(ih,ih,na,current_spin) - &
et(ibnd,ik) * qq(ih,ih,nt)
shift_(na) = shift_(na) + ps * wg(ibnd,ik) * &
dble( conjg( becp(ikb,ibnd) ) * &
becp(ikb,ibnd) )
ENDDO
!
IF ( upf(nt)%tvanp .or. newpseudo(nt) ) THEN
!
! ... in US case there is a contribution for jh<>ih.
! ... We use here the symmetry in the interchange
! ... of ih and jh
!
DO jh = ( ih + 1 ), nh(nt)
jkb = ijkb0 + jh
DO ibnd = 1, nbnd
ps = deeq(ih,jh,na,current_spin) - &
et(ibnd,ik) * qq (ih,jh,nt)
shift_(na) = shift_ (na) + ps * wg(ibnd,ik) * &
2.d0 * dble( conjg( becp(ikb,ibnd) ) * &
becp(jkb,ibnd) )
ENDDO
ENDDO
ENDIF
ENDDO
ijkb0 = ijkb0 + nh(nt)
ENDIF
ENDDO
ENDDO
ENDDO
!
#ifdef __MPI
!
! ... collect contributions across pools
!
CALL mp_sum( shift_, inter_pool_comm )
#endif
!
! ... Since our summation over k points was only on the irreducible
! ... BZ we have to symmetrize the forces.
!
CALL symscalar( nat, shift_ )
!
shift_nl(:) = shift_nl(:) + shift_(:)
DEALLOCATE( shift_ , becp)
!
RETURN
!
END SUBROUTINE add_shift_us_k
!
END SUBROUTINE add_shift_us
espresso-5.1/PP/src/pw_export.f90 0000644 0001750 0001750 00000071413 12341372773 014776 0 ustar mba mba !
! Copyright (C) 2003-2009 Andrea Ferretti and Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!=----------------------------------------------------------------------------=!
MODULE io_base_export
!=----------------------------------------------------------------------------=!
! do i = 1, nk ! !
! WAVEFUNCTIONS( i ) ! write_restart_wfc read_restart_wfc !
! end do ! !
USE io_global, ONLY : stdout
USE kinds
USE parameters, ONLY: nsx
IMPLICIT NONE
SAVE
INTEGER, PARAMETER :: file_version = 202
INTEGER :: restart_module_verbosity = 0
INTERFACE write_restart_wfc
MODULE PROCEDURE write_restart_wfc1, write_restart_wfc2
END INTERFACE
!=----------------------------------------------------------------------------=!
CONTAINS
!=----------------------------------------------------------------------------=!
!
!=----------------------------------------------------------------------------=!
! .. This subroutine write wavefunctions to the disk
! .. Where:
! iuni = Restart file I/O fortran unit
!
SUBROUTINE write_restart_wfc1(iuni, &
ik, nk, kunit, ispin, nspin, scal, wf0, t0, wfm, tm, ngw, gamma_only, nbnd, igl, ngwl )
!
USE mp_wave
USE mp, ONLY: mp_sum, mp_get, mp_max
USE mp_pools, ONLY: me_pool, my_pool_id, &
nproc_pool, intra_pool_comm, root_pool
USE mp_world, ONLY: mpime, nproc, root, world_comm
USE io_global, ONLY: ionode, ionode_id
USE iotk_module
!
IMPLICIT NONE
!
INTEGER, INTENT(in) :: iuni
INTEGER, INTENT(in) :: ik, nk, kunit, ispin, nspin
COMPLEX(DP), INTENT(in) :: wf0(:,:)
COMPLEX(DP), INTENT(in) :: wfm(:,:)
INTEGER, INTENT(in) :: ngw !
LOGICAL, INTENT(in) :: gamma_only
INTEGER, INTENT(in) :: nbnd
INTEGER, INTENT(in) :: ngwl
INTEGER, INTENT(in) :: igl(:)
REAL(DP), INTENT(in) :: scal
LOGICAL, INTENT(in) :: t0, tm
INTEGER :: i, j, ierr, idum = 0
INTEGER :: nkl, nkr, nkbl, iks, ike, nkt, ikt, igwx
INTEGER :: npool, ipmask( nproc ), ipsour
COMPLEX(DP), ALLOCATABLE :: wtmp(:)
INTEGER, ALLOCATABLE :: igltot(:)
CHARACTER(len=20) :: section_name = 'wfc'
LOGICAL :: twrite = .true.
INTEGER :: ierr_iotk
CHARACTER(len=iotk_attlenx) :: attr
!
! ... Subroutine Body
!
! set working variables for k point index (ikt) and k points number (nkt)
ikt = ik
nkt = nk
! find out the number of pools
npool = nproc / nproc_pool
! find out number of k points blocks
nkbl = nkt / kunit
! k points per pool
nkl = kunit * ( nkbl / npool )
! find out the reminder
nkr = ( nkt - nkl * npool ) / kunit
! Assign the reminder to the first nkr pools
IF( my_pool_id < nkr ) nkl = nkl + kunit
! find out the index of the first k point in this pool
iks = nkl * my_pool_id + 1
IF( my_pool_id >= nkr ) iks = iks + nkr * kunit
! find out the index of the last k point in this pool
ike = iks + nkl - 1
ipmask = 0
ipsour = ionode_id
! find out the index of the processor which collect the data in the pool of ik
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .and. ( ikt <= ike ) ) THEN
IF( me_pool == root_pool ) ipmask( mpime + 1 ) = 1
ENDIF
CALL mp_sum( ipmask, world_comm )
DO i = 1, nproc
IF( ipmask(i) == 1 ) ipsour = ( i - 1 )
ENDDO
ENDIF
igwx = 0
ierr = 0
IF( ( ikt >= iks ) .and. ( ikt <= ike ) ) THEN
IF( ngwl > size( igl ) ) THEN
ierr = 1
ELSE
igwx = maxval( igl(1:ngwl) )
ENDIF
ENDIF
! get the maximum index within the pool
!
CALL mp_max( igwx, intra_pool_comm )
! now notify all procs if an error has been found
!
CALL mp_max( ierr, world_comm )
IF( ierr > 0 ) &
CALL errore(' write_restart_wfc ',' wrong size ngl ', ierr )
IF( ipsour /= ionode_id ) THEN
CALL mp_get( igwx, igwx, mpime, ionode_id, ipsour, 1, world_comm )
ENDIF
IF(ionode) THEN
CALL iotk_write_begin(iuni,"Kpoint"//iotk_index(ik))
CALL iotk_write_attr (attr,"ngw",ngw,first=.true.)
CALL iotk_write_attr (attr,"nbnd",nbnd)
CALL iotk_write_attr (attr,"gamma_only",gamma_only)
CALL iotk_write_attr (attr,"ik",ik)
CALL iotk_write_attr (attr,"nk",nk)
CALL iotk_write_attr (attr,"kunit",kunit)
CALL iotk_write_attr (attr,"ispin",ispin)
CALL iotk_write_attr (attr,"nspin",nspin)
CALL iotk_write_attr (attr,"scal",scal)
CALL iotk_write_attr (attr,"igwx",igwx)
CALL iotk_write_empty(iuni,"Info",attr)
ENDIF
ALLOCATE( wtmp( max(igwx,1) ) )
wtmp = 0.0d0
DO j = 1, nbnd
IF( t0 ) THEN
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .and. ( ikt <= ike ) ) THEN
CALL mergewf(wf0(:,j), wtmp, ngwl, igl, me_pool, &
nproc_pool, root_pool, intra_pool_comm)
ENDIF
IF( ipsour /= ionode_id ) THEN
CALL mp_get( wtmp, wtmp, mpime, ionode_id, ipsour, j, world_comm )
ENDIF
ELSE
CALL mergewf(wf0(:,j), wtmp, ngwl, igl, mpime, nproc, &
ionode_id, world_comm )
ENDIF
IF( ionode ) THEN
CALL iotk_write_dat(iuni,"Wfc"//iotk_index(j),wtmp(1:igwx))
ENDIF
ELSE
ENDIF
ENDDO
DO j = 1, nbnd
IF( tm ) THEN
IF( npool > 1 ) THEN
IF( ( ikt >= iks ) .and. ( ikt <= ike ) ) THEN
CALL mergewf(wfm(:,j), wtmp, ngwl, igl, me_pool, &
nproc_pool, root_pool, intra_pool_comm)
ENDIF
IF( ipsour /= ionode_id ) THEN
CALL mp_get( wtmp, wtmp, mpime, ionode_id, ipsour, j, world_comm )
ENDIF
ELSE
CALL mergewf(wfm(:,j), wtmp, ngwl, igl, mpime, nproc, ionode_id, world_comm )
ENDIF
IF( ionode ) THEN
CALL iotk_write_dat(iuni,"Wfcm"//iotk_index(j),wtmp(1:igwx))
ENDIF
ELSE
ENDIF
ENDDO
IF(ionode) CALL iotk_write_end (iuni,"Kpoint"//iotk_index(ik))
DEALLOCATE( wtmp )
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!
!=----------------------------------------------------------------------------=!
SUBROUTINE write_restart_wfc2(iuni, nbnd)
USE io_global, ONLY: ionode, ionode_id
IMPLICIT NONE
INTEGER, INTENT(in) :: iuni, nbnd
LOGICAL :: twrite = .false.
INTEGER :: idum, i
CHARACTER(len=20) :: section_name = 'wfc'
idum = nbnd
RETURN
END SUBROUTINE
!=----------------------------------------------------------------------------=!
!
!
!=----------------------------------------------------------------------------=!
END MODULE
!=----------------------------------------------------------------------------=!
!-----------------------------------------------------------------------
PROGRAM pw_export
!-----------------------------------------------------------------------
!
! writes PWSCF data for postprocessing purposes in XML format using IOTK lib
! Wave-functions are collected and written using IO_BASE module.
!
! input: namelist "&inputpp", with variables
! prefix prefix of input files saved by program pwscf
! outdir temporary directory where files resides
! pp_file output file. If it is omitted, a directory
! "prefix.export/" is created in outdir and
! some output files are put there. Anyway all the data
! are accessible through the "prefix.export/index.xml" file which
! contains implicit pointers to all the other files in the
! export directory. If reading is done by the IOTK library
! all data appear to be in index.xml even if physically it
! is not.
! uspp_spsi using US PP if set .TRUE. writes S | psi >
! and | psi > separately in the output file
! single_file one-file output is produced
! ascii ....
!
! pseudo_dir pseudopotential directory
! psfile(:) name of the pp file for each species
!
USE wrappers, ONLY : f_mkdir_safe
USE pwcom
USE fft_base, ONLY : dfftp
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : psfile, pseudo_dir
USE io_files, ONLY : prefix, tmp_dir, outdir
USE ions_base, ONLY : ntype => nsp
USE iotk_module
USE mp_global, ONLY : mp_startup
USE mp_pools, ONLY : kunit
USE mp_world, ONLY: world_comm
USE mp, ONLY: mp_bcast
USE environment, ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
INTEGER :: ik, i, kunittmp, ios
CHARACTER(len=200) :: pp_file
CHARACTER(len=iotk_attlenx) :: attr
LOGICAL :: found, uspp_spsi, ascii, single_file, raw
NAMELIST /inputpp/ prefix, outdir, pp_file, uspp_spsi, ascii, single_file, &
raw, psfile, pseudo_dir
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'PW_EXPORT' )
!
! set default values for variables in namelist
!
prefix='export'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
pp_file= ' '
uspp_spsi = .false.
ascii = .false.
single_file = .false.
raw = .false.
!
! Reading input file
!
IF ( ionode ) THEN
!
CALL input_from_file ( )
!
READ(5,inputpp,IOSTAT=ios)
!
IF (ios /= 0) CALL errore ('pw_export', 'reading inputpp namelist', abs(ios) )
!
IF( pp_file == ' ' ) THEN
!
pp_file = trim(prefix)//".export/index.xml"
!
IF(ionode) ios = f_mkdir_safe( trim(outdir)//"/"//trim(prefix)//".export" )
ENDIF
!
ENDIF
!
! ... Broadcasting variables
!
tmp_dir = trimcheck( outdir )
CALL mp_bcast( outdir, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( pp_file, ionode_id, world_comm )
CALL mp_bcast( uspp_spsi, ionode_id, world_comm )
CALL mp_bcast( ascii, ionode_id, world_comm )
CALL mp_bcast( single_file, ionode_id, world_comm )
CALL mp_bcast( raw, ionode_id, world_comm )
CALL mp_bcast( pseudo_dir, ionode_id, world_comm )
CALL mp_bcast( psfile, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file
CALL openfil_pp
!
#if defined __MPI
kunittmp = kunit
#else
kunittmp = 1
#endif
CALL write_export (pp_file, kunittmp, uspp_spsi, ascii, single_file, raw)
CALL stop_pp
STOP
CONTAINS
!
!-----------------------------------------------------------------------
SUBROUTINE write_export (pp_file,kunit,uspp_spsi, ascii, single_file, raw)
!-----------------------------------------------------------------------
!
USE iotk_module
USE kinds, ONLY : DP
USE pwcom
USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3
USE control_flags, ONLY : gamma_only
USE global_version, ONLY : version_number
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE symm_base, ONLY : nsym, s, invsym, sname, irt, ftau
USE uspp, ONLY : nkb, vkb
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY : nd_nmbr, outdir, prefix, iunwfc, nwordwfc
USE io_files, ONLY : pseudo_dir, psfile
USE io_base_export, ONLY : write_restart_wfc
USE io_global, ONLY : ionode, stdout
USE ions_base, ONLY : atm, nat, ityp, tau, nsp
USE mp_pools, ONLY : my_pool_id, intra_pool_comm, inter_pool_comm, &
nproc_pool
USE mp, ONLY : mp_sum, mp_max
USE mp_world, ONLY : world_comm, nproc
IMPLICIT NONE
CHARACTER(5), PARAMETER :: fmt_name="QEXPT"
CHARACTER(5), PARAMETER :: fmt_version="1.1.0"
INTEGER, INTENT(in) :: kunit
CHARACTER(80), INTENT(in) :: pp_file
LOGICAL, INTENT(in) :: uspp_spsi, ascii, single_file, raw
INTEGER :: i, j, k, ig, ik, ibnd, na, ngg,ig_, ierr
INTEGER, ALLOCATABLE :: kisort(:)
real(DP) :: xyz(3), tmp(3)
INTEGER :: npool, nkbl, nkl, nkr, npwx_g
INTEGER :: ike, iks, npw_g, ispin, local_pw
INTEGER, ALLOCATABLE :: ngk_g( : )
INTEGER, ALLOCATABLE :: itmp_g( :, : )
real(DP),ALLOCATABLE :: rtmp_g( :, : )
real(DP),ALLOCATABLE :: rtmp_gg( : )
INTEGER, ALLOCATABLE :: itmp1( : )
INTEGER, ALLOCATABLE :: igwk( :, : )
INTEGER, ALLOCATABLE :: l2g_new( : )
INTEGER, ALLOCATABLE :: igk_l2g( :, : )
real(DP) :: wfc_scal
LOGICAL :: twf0, twfm
CHARACTER(iotk_attlenx) :: attr
COMPLEX(DP), ALLOCATABLE :: sevc (:,:)
REAL(DP), ALLOCATABLE :: raux(:)
IF( nkstot > 0 ) THEN
IF( ( kunit < 1 ) .or. ( mod( nkstot, kunit ) /= 0 ) ) &
CALL errore( ' write_export ',' wrong kunit ', 1 )
IF( ( nproc_pool > nproc ) .or. ( mod( nproc, nproc_pool ) /= 0 ) ) &
CALL errore( ' write_export ',' nproc_pool ', 1 )
! find out the number of pools
npool = nproc / nproc_pool
! find out number of k points blocks
nkbl = nkstot / kunit
! k points per pool
nkl = kunit * ( nkbl / npool )
! find out the reminder
nkr = ( nkstot - nkl * npool ) / kunit
! Assign the reminder to the first nkr pools
IF( my_pool_id < nkr ) nkl = nkl + kunit
! find out the index of the first k point in this pool
iks = nkl * my_pool_id + 1
IF( my_pool_id >= nkr ) iks = iks + nkr * kunit
! find out the index of the last k point in this pool
ike = iks + nkl - 1
ENDIF
! find out the global number of G vectors: ngm_g
ngm_g = ngm
CALL mp_sum( ngm_g , intra_pool_comm )
! Open file PP_FILE
IF( ionode ) THEN
WRITE(0,*) "Opening file "//trim(pp_file)
CALL iotk_open_write(50,file=trim(outdir)//'/'//trim(pp_file))
WRITE(0,*) "Reconstructing the main grid"
ENDIF
! collect all G vectors across processors within the pools
! and compute their modules
!
ALLOCATE( itmp_g( 3, ngm_g ) )
ALLOCATE( rtmp_g( 3, ngm_g ) )
ALLOCATE( rtmp_gg( ngm_g ) )
itmp_g = 0
DO ig = 1, ngm
itmp_g( 1, ig_l2g( ig ) ) = mill(1,ig )
itmp_g( 2, ig_l2g( ig ) ) = mill(2,ig )
itmp_g( 3, ig_l2g( ig ) ) = mill(3,ig )
ENDDO
CALL mp_sum( itmp_g , intra_pool_comm )
!
! here we are in crystal units
rtmp_g(1:3,1:ngm_g) = REAL( itmp_g(1:3,1:ngm_g) )
!
! go to cartesian units (tpiba)
CALL cryst_to_cart( ngm_g, rtmp_g, bg , 1 )
!
! compute squared moduli
DO ig = 1, ngm_g
rtmp_gg(ig) = rtmp_g(1,ig)**2 + rtmp_g(2,ig)**2 + rtmp_g(3,ig)**2
ENDDO
DEALLOCATE( rtmp_g )
! build the G+k array indexes
ALLOCATE ( igk_l2g ( npwx, nks ) )
ALLOCATE ( kisort( npwx ) )
DO ik = 1, nks
kisort = 0
npw = npwx
CALL gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, kisort(1), g2kin)
!
! mapping between local and global G vector index, for this kpoint
!
DO ig = 1, npw
!
igk_l2g(ig,ik) = ig_l2g( kisort(ig) )
!
ENDDO
!
igk_l2g( npw+1 : npwx, ik ) = 0
!
ngk (ik) = npw
ENDDO
DEALLOCATE (kisort)
! compute the global number of G+k vectors for each k point
ALLOCATE( ngk_g( nkstot ) )
ngk_g = 0
ngk_g( iks:ike ) = ngk( 1:nks )
CALL mp_sum( ngk_g, world_comm )
! compute the Maximum G vector index among all G+k and processors
npw_g = maxval( igk_l2g(:,:) )
CALL mp_max( npw_g, world_comm )
! compute the Maximum number of G vector among all k points
npwx_g = maxval( ngk_g( 1:nkstot ) )
IF( ionode ) THEN
!
WRITE(0,*) "Writing header"
CALL iotk_write_begin(50,"Header")
CALL iotk_write_attr (attr,"name",trim(fmt_name),FIRST=.true.)
CALL iotk_write_attr (attr,"version",trim(fmt_version))
CALL iotk_write_empty(50,"format", ATTR=attr)
!
CALL iotk_write_attr (attr,"name","Quantum ESPRESSO",FIRST=.true.)
CALL iotk_write_attr (attr,"version",trim(version_number))
CALL iotk_write_empty(50,"creator", ATTR=attr)
CALL iotk_write_end(50,"Header")
!
WRITE(0,*) "Writing dimensions"
CALL iotk_write_begin(50,"Dimensions")
CALL iotk_write_attr (attr,"nktot",nkstot,first=.true.)
CALL iotk_write_attr (attr,"nspin",nspin)
CALL iotk_write_attr (attr,"nk1",nk1)
CALL iotk_write_attr (attr,"nk2",nk2)
CALL iotk_write_attr (attr,"nk3",nk3)
CALL iotk_write_attr (attr,"s1",k1)
CALL iotk_write_attr (attr,"s2",k2)
CALL iotk_write_attr (attr,"s3",k3)
CALL iotk_write_empty(50,"Kpoints",attr)
CALL iotk_write_attr (attr,"nbnd",nbnd,first=.true.)
CALL iotk_write_empty(50,"Bands",attr)
CALL iotk_write_attr (attr,"gamma_only",gamma_only,first=.true.)
CALL iotk_write_empty(50,"Gamma_tricks",attr)
CALL iotk_write_attr (attr,"npw",ngm_g,first=.true.)
CALL iotk_write_empty(50,"Main_grid",attr)
CALL iotk_write_attr (attr,"npwx",npwx_g,first=.true.)
CALL iotk_write_empty(50,"Wfc_grid",attr)
CALL iotk_write_attr (attr,"natoms",nat,first=.true.)
CALL iotk_write_empty(50,"Atoms",attr=attr)
CALL iotk_write_attr (attr,"nsym",nsym,first=.true.)
CALL iotk_write_empty(50,"Symmops",attr=attr)
CALL iotk_write_end (50,"Dimensions")
WRITE(0,*) "Writing cell"
CALL iotk_write_attr (attr,"units","a.u.",first=.true.)
CALL iotk_write_begin(50,"Cell",attr=attr)
CALL iotk_write_attr (attr,"alat",alat,first=.true.)
CALL iotk_write_attr (attr,"omega",omega)
CALL iotk_write_attr (attr,"tpiba",tpiba)
CALL iotk_write_attr (attr,"tpiba2",tpiba2)
CALL iotk_write_empty(50,"Data",attr=attr)
CALL iotk_write_attr (attr,"xyz",at(:,1)*alat,first=.true.)
CALL iotk_write_empty(50,"a1",attr=attr)
CALL iotk_write_attr (attr,"xyz",at(:,2)*alat,first=.true.)
CALL iotk_write_empty(50,"a2",attr=attr)
CALL iotk_write_attr (attr,"xyz",at(:,3)*alat,first=.true.)
CALL iotk_write_empty(50,"a3",attr=attr)
CALL iotk_write_attr (attr,"xyz",bg(:,1)*tpiba,first=.true.)
CALL iotk_write_empty(50,"b1",attr=attr)
CALL iotk_write_attr (attr,"xyz",bg(:,2)*tpiba,first=.true.)
CALL iotk_write_empty(50,"b2",attr=attr)
CALL iotk_write_attr (attr,"xyz",bg(:,3)*tpiba,first=.true.)
CALL iotk_write_empty(50,"b3",attr=attr)
CALL iotk_write_end(50,"Cell")
WRITE(0,*) "Writing atoms"
CALL iotk_write_begin(50,"Atoms")
CALL iotk_write_attr (attr,"natoms",nat,FIRST=.true.)
CALL iotk_write_attr (attr,"nspecies",nsp)
CALL iotk_write_empty(50,"Data",attr=attr)
CALL iotk_write_attr (attr,"units","alat",FIRST=.true.)
CALL iotk_write_begin(50,"Positions",attr=attr)
DO i = 1, nat
xyz = tau(:,i)
!
! this line convert to crystal representation
! call cryst_to_cart(1,xyz,bg,-1)
!
CALL iotk_write_attr (attr,"type",trim(atm(ityp(i))),first=.true.)
CALL iotk_write_attr (attr,"xyz",xyz)
CALL iotk_write_empty(50,"atom"//trim(iotk_index(i)),attr=attr)
ENDDO
CALL iotk_write_end(50,"Positions")
CALL iotk_write_begin(50,"Types")
CALL iotk_write_attr (attr,"pseudo_dir",trim(pseudo_dir),FIRST=.true.)
CALL iotk_write_empty(50,"Data",attr=attr)
DO i=1, nsp
CALL iotk_write_attr (attr,"type",trim(atm(i)),FIRST=.true.)
CALL iotk_write_attr (attr,"pseudo_file",trim(psfile(i)) )
CALL iotk_write_empty(50,"specie"//trim(iotk_index(i)), ATTR=attr )
ENDDO
CALL iotk_write_end (50,"Types")
CALL iotk_write_end (50,"Atoms")
WRITE(0,*) "Writing symmetry operations"
CALL iotk_write_begin(50,"Symmetry")
CALL iotk_write_attr(attr,"nsym",nsym,first=.true.)
CALL iotk_write_attr(attr,"invsym",invsym)
CALL iotk_write_empty(50,"symmops",attr)
!
! The matrix s is the transpose of the symmetry matrix in direct space,
! in units of a_i.
!
DO i=1,nsym
!
CALL iotk_write_attr ( attr,"name", trim(sname(i)), FIRST=.true. )
CALL iotk_write_empty(50,"info"//trim(iotk_index(i)), ATTR=attr )
!
tmp(1) = ftau(1,i) / dble( dfftp%nr1 )
tmp(2) = ftau(2,i) / dble( dfftp%nr2 )
tmp(3) = ftau(3,i) / dble( dfftp%nr3 )
!
CALL iotk_write_attr(attr,"units","crystal",first=.true.)
!
CALL iotk_write_dat (50,"sym"//trim(iotk_index(i)), &
s(1:3,1:3,i), ATTR=attr, COLUMNS=3)
CALL iotk_write_dat (50,"trasl"//trim(iotk_index(i)), tmp(:), ATTR=attr )
!
ENDDO
!
CALL iotk_write_end (50,"Symmetry")
WRITE(0,*) "Writing k-mesh"
CALL iotk_write_attr (attr,"nk",nkstot,first=.true.)
CALL iotk_write_begin(50,"Kmesh",attr=attr)
CALL iotk_write_dat (50,"weights",wk(1:nkstot))
CALL iotk_write_dat (50,"k",xk(1:3,1:nkstot),fmt="(3f15.9)")
CALL iotk_write_end (50,"Kmesh")
WRITE(0,*) "Writing other parameters"
CALL iotk_write_begin(50,"Other_parameters")
CALL iotk_write_attr(attr,"wfc",ecutwfc,first=.true.)
CALL iotk_write_attr(attr,"rho",dual*ecutwfc)
CALL iotk_write_attr(attr,"units","Rydberg")
CALL iotk_write_empty(50,"Cutoff",attr)
CALL iotk_write_attr(attr,"nr1",dfftp%nr1,first=.true.)
CALL iotk_write_attr(attr,"nr2",dfftp%nr2)
CALL iotk_write_attr(attr,"nr3",dfftp%nr3)
CALL iotk_write_empty(50,"Space_grid",attr)
CALL iotk_write_attr(attr,"nelec",nelec,first=.true.)
CALL iotk_write_empty(50,"Charge",attr)
CALL iotk_write_end (50,"Other_parameters")
WRITE(0,*) "Writing main grid"
CALL iotk_write_attr(attr,"npw", ngm_g,first=.true.)
CALL iotk_write_attr(attr,"gamma_only", gamma_only )
CALL iotk_write_attr(attr,"cutoff","NOT AVAILABLE")
IF(.not.single_file) &
CALL iotk_link(50,"Main_grid","mgrid",create=.true.,binary=.not.ascii,raw=raw)
CALL iotk_write_begin(50,"Main_grid",attr=attr)
CALL iotk_write_attr(attr,"units", "crystal",first=.true.)
CALL iotk_write_dat(50,"g",itmp_g(1:3,1:ngm_g),fmt="(3i5)", attr=attr)
CALL iotk_write_attr(attr,"units", "tpiba^2",first=.true.)
CALL iotk_write_dat(50,"gg",rtmp_gg(1:ngm_g),attr=attr)
CALL iotk_write_end(50,"Main_grid")
ENDIF
DEALLOCATE( rtmp_gg )
! for each k point build and write the global G+k indexes array
ALLOCATE( igwk( npwx_g,nkstot ) )
WRITE(0,*) "Writing grids for wfc"
CALL iotk_write_attr (attr,"npwx",npwx_g,first=.true.)
IF(ionode) CALL iotk_write_begin(50,"Wfc_grids",ATTR=attr)
DO ik = 1, nkstot
igwk(:,ik) = 0
!
ALLOCATE( itmp1( npw_g ), STAT= ierr )
IF ( ierr/=0 ) CALL errore('pw_export','allocating itmp1', abs(ierr) )
itmp1 = 0
!
IF( ik >= iks .and. ik <= ike ) THEN
DO ig = 1, ngk( ik-iks+1 )
itmp1( igk_l2g( ig, ik-iks+1 ) ) = igk_l2g( ig, ik-iks+1 )
ENDDO
ENDIF
!
CALL mp_sum( itmp1, world_comm )
!
ngg = 0
DO ig = 1, npw_g
IF( itmp1( ig ) == ig ) THEN
ngg = ngg + 1
igwk( ngg , ik) = ig
ENDIF
ENDDO
IF( ngg /= ngk_g( ik ) ) THEN
WRITE( stdout,*) ' ik, ngg, ngk_g = ', ik, ngg, ngk_g( ik )
ENDIF
!
DEALLOCATE( itmp1 )
!
IF( ionode ) THEN
CALL iotk_write_attr (attr,"npw",ngk_g(ik),first=.true.)
CALL iotk_write_attr(attr,"gamma_only", gamma_only )
CALL iotk_write_attr (attr,"kcry",xk(1:3,ik))
IF(.not.single_file) &
CALL iotk_link(50,"Kpoint"//iotk_index(ik),"grid"//iotk_index(ik), &
create=.true.,binary=.not.ascii,raw=raw)
CALL iotk_write_begin(50,"Kpoint"//iotk_index(ik),attr)
CALL iotk_write_dat (50,"index",igwk(1:ngk_g(ik),ik))
CALL iotk_write_dat (50,"grid",itmp_g(1:3,igwk(1:ngk_g(ik),ik)),fmt="(3i5)")
CALL iotk_write_end (50,"Kpoint"//iotk_index(ik))
ENDIF
ENDDO
IF(ionode) CALL iotk_write_end(50,"Wfc_grids")
DEALLOCATE( itmp_g )
#ifdef __MPI
CALL poolrecover (et, nbnd, nkstot, nks)
#endif
!
ALLOCATE(raux(1:nbnd))
!
WRITE(0,*) "Writing band structure"
IF( ionode ) THEN
CALL iotk_write_attr (attr,"nspin",nspin,first=.true.)
CALL iotk_write_attr (attr,"nk",nkstot)
CALL iotk_write_attr (attr,"nbnd",nbnd)
CALL iotk_write_attr (attr,"efermi",ef)
CALL iotk_write_attr (attr,"units","Rydberg")
CALL iotk_write_begin(50,"Eigenvalues",attr=attr)
DO ik=1,nkstot
CALL iotk_write_dat(50,"e"//iotk_index(ik),et(1:nbnd,ik))
ENDDO
CALL iotk_write_end (50,"Eigenvalues")
ENDIF
IF( ionode ) THEN
CALL iotk_write_attr (attr,"nspin",nspin,first=.true.)
CALL iotk_write_attr (attr,"nk",nkstot)
CALL iotk_write_attr (attr,"nbnd",nbnd)
CALL iotk_write_begin(50,"OCCUPATIONS",attr=attr)
DO ik=1,nkstot
IF ( wk(ik) == 0.D0 ) THEN
!
raux = wg(:,ik)
!
ELSE
!
raux = wg(:,ik) / wk(ik)
!
END IF
CALL iotk_write_dat(50,"wg"//iotk_index(ik),raux(1:nbnd))
ENDDO
CALL iotk_write_end (50,"OCCUPATIONS")
ENDIF
!
DEALLOCATE(raux)
!
wfc_scal = 1.0d0
twf0 = .true.
twfm = .false.
WRITE(0,*) "Writing Eigenvectors"
IF( ionode ) CALL iotk_write_begin(50, "Eigenvectors")
DO ik = 1, nkstot
IF(.not.single_file .and. ionode) &
CALL iotk_link(50,"Kpoint"//iotk_index(ik),"wfc"//iotk_index(ik), &
create=.true.,binary=.not.ascii,raw=raw)
local_pw = 0
IF( (ik >= iks) .and. (ik <= ike) ) THEN
CALL davcio (evc, 2*nwordwfc, iunwfc, (ik-iks+1), - 1)
local_pw = ngk(ik-iks+1)
ENDIF
ALLOCATE(l2g_new(local_pw))
l2g_new = 0
DO ig = 1, local_pw
ngg = igk_l2g(ig,ik-iks+1)
DO ig_ = 1, ngk_g(ik)
IF(ngg == igwk(ig_,ik)) THEN
l2g_new(ig) = ig_
exit
ENDIF
ENDDO
ENDDO
ispin = isk( ik )
! WRITE(0,*) ' ### ', ik,nkstot,iks,ike,kunit,nproc,nproc_pool
CALL write_restart_wfc(50, ik, nkstot, kunit, ispin, nspin, &
wfc_scal, evc, twf0, evc, twfm, npw_g, gamma_only, nbnd, &
l2g_new(:),local_pw )
DEALLOCATE(l2g_new)
ENDDO
IF( ionode ) CALL iotk_write_end (50, "Eigenvectors")
!
! If specified and if USPP are used the wfcs S_psi are written
! | spsi_nk > = \hat S | psi_nk >
! where S is the overlap operator of US PP
!
IF ( uspp_spsi .and. nkb > 0 ) THEN
ALLOCATE( sevc(npwx,nbnd), STAT=ierr )
IF (ierr/=0) CALL errore( ' write_export ',' Unable to allocate SEVC ', abs(ierr) )
WRITE(0,*) "Writing Eigenvectors_Spsi"
IF( ionode ) CALL iotk_write_begin(50, "Eigenvectors_Spsi")
CALL init_us_1
CALL init_at_1
CALL allocate_bec_type (nkb,nbnd, becp)
DO ik = 1, nkstot
IF(.not.single_file .and. ionode) &
CALL iotk_link(50,"Kpoint"//iotk_index(ik),"swfc"//iotk_index(ik), &
create=.true.,binary=.not.ascii,raw=raw)
local_pw = 0
IF( (ik >= iks) .and. (ik <= ike) ) THEN
CALL gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, (ik-iks+1), - 1)
CALL init_us_2(npw, igk, xk(1, ik), vkb)
local_pw = ngk(ik-iks+1)
IF ( gamma_only ) THEN
CALL calbec ( ngk_g(ik), vkb, evc, becp )
WRITE(0,*) 'Gamma only PW_EXPORT not yet tested'
ELSE
CALL calbec ( npw, vkb, evc, becp )
ENDIF
CALL s_psi(npwx, npw, nbnd, evc, sevc)
ENDIF
ALLOCATE(l2g_new(local_pw))
l2g_new = 0
DO ig = 1, local_pw
ngg = igk_l2g(ig,ik-iks+1)
DO ig_ = 1, ngk_g(ik)
IF(ngg == igwk(ig_,ik)) THEN
l2g_new(ig) = ig_
exit
ENDIF
ENDDO
ENDDO
ispin = isk( ik )
CALL write_restart_wfc(50, ik, nkstot, kunit, ispin, nspin, &
wfc_scal, sevc, twf0, sevc, twfm, npw_g, gamma_only, nbnd, &
l2g_new(:),local_pw )
DEALLOCATE(l2g_new)
ENDDO
IF( ionode ) CALL iotk_write_end (50, "Eigenvectors_Spsi")
DEALLOCATE( sevc, STAT=ierr )
IF ( ierr/= 0 ) CALL errore('pw_export','Unable to deallocate SEVC',abs(ierr))
CALL deallocate_bec_type ( becp )
ENDIF
DEALLOCATE( igk_l2g )
DEALLOCATE( igwk )
DEALLOCATE ( ngk_g )
IF( ionode ) THEN
CALL iotk_close_write(50)
ENDIF
END SUBROUTINE write_export
END PROGRAM pw_export
espresso-5.1/PP/src/sym_band.f90 0000644 0001750 0001750 00000114374 12341372773 014547 0 ustar mba mba !
! Copyright (C) 2006-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE sym_band(filband, spin_component, firstk, lastk)
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE cell_base, ONLY : tpiba2, at, bg, ibrav
USE constants, ONLY : rytoev
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, nl, g
USE lsda_mod, ONLY : nspin
USE wvfct, ONLY : et, nbnd, npwx, npw, igk, g2kin, ecutwfc
USE klist, ONLY : xk, nks, nkstot
USE io_files, ONLY : nwordwfc, iunwfc
USE symm_base, ONLY : s, ftau, nsym, t_rev, sname
USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, &
char_mat, name_rap, name_class, gname, ir_ram
USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, &
which_irr_so, char_mat_so, name_rap_so, &
name_class_so, d_spin, name_class_so1
USE rap_point_group_is, ONLY : nsym_is, sr_is, ftau_is, gname_is, &
sname_is, code_group_is
USE uspp, ONLY : nkb, vkb
USE spin_orb, ONLY : domag
USE noncollin_module, ONLY : noncolin
USE wavefunctions_module, ONLY : evc
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast
USE mp_images, ONLY : intra_image_comm
!
IMPLICIT NONE
!
INTEGER :: ik, i, j, irot, iclass, ig, ibnd
INTEGER :: spin_component, nks1, nks2, firstk, lastk
INTEGER :: nks1tot, nks2tot
INTEGER :: iunout, igroup, irap, dim_rap, ios
INTEGER :: sk(3,3,48), ftauk(3,48), gk(3,48), sk_is(3,3,48), &
gk_is(3,48), t_revk(48), nsymk, isym, ipol, jpol
LOGICAL :: is_complex, is_complex_so, is_symmorphic, is_high_sym, search_sym
REAL(DP), PARAMETER :: accuracy=1.d-4
COMPLEX(DP) :: d_spink(2,2,48), d_spin_is(2,2,48), zdotc
COMPLEX(DP),ALLOCATABLE :: times(:,:,:)
REAL(DP) :: dxk(3), dkmod, dkmod_save
INTEGER, ALLOCATABLE :: rap_et(:,:), code_group_k(:)
INTEGER, ALLOCATABLE :: ngroup(:), istart(:,:)
CHARACTER(len=11) :: group_name
CHARACTER(len=45) :: snamek(48)
CHARACTER (len=256) :: filband, namefile
!
IF (spin_component/=1.and.nspin/=2) &
CALL errore('sym_band','incorrect spin_component',1)
IF (spin_component<1.or.spin_component>2) &
CALL errore('sym_band','incorrect lsda spin_component',1)
ALLOCATE(rap_et(nbnd,nkstot))
ALLOCATE(code_group_k(nkstot))
ALLOCATE(times(nbnd,24,nkstot))
ALLOCATE(ngroup(nkstot))
ALLOCATE(istart(nbnd+1,nkstot))
code_group_k=0
rap_et=-1
times=(0.0_DP,0.0_DP)
CALL find_nks1nks2(firstk,lastk,nks1tot,nks1,nks2tot,nks2,spin_component)
ios=0
IF ( ionode ) THEN
iunout=58
namefile=trim(filband)//".rap"
OPEN (unit = iunout, file = namefile, status = 'unknown', form = &
'formatted', iostat = ios)
REWIND (iunout)
ENDIF
CALL mp_bcast ( ios, ionode_id, intra_image_comm )
IF ( ios /= 0) CALL errore ('sym_band', 'Opening filband file', abs (ios) )
DO ik = nks1, nks2
!
! prepare the indices of this k point
!
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, &
igk, g2kin)
!
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
!
! read eigenfunctions
!
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
! Find the small group of k
!
CALL smallgk (xk(1,ik), at, bg, s, ftau, t_rev, sname, nsym, sk, ftauk, &
gk, t_revk, snamek, nsymk)
!
! character of the irreducible representations
!
CALL find_info_group(nsymk,sk,t_revk,ftauk,d_spink,gk,snamek,&
sk_is,d_spin_is,gk_is, &
is_symmorphic,search_sym)
code_group_k(ik)=code_group
!
IF (.not.search_sym) THEN
rap_et(:,ik)=-1
GOTO 100
ENDIF
!
! Find the symmetry of each state
!
IF (noncolin) THEN
IF (domag) THEN
CALL find_band_sym_so(evc,et(1,ik),at,nbnd,npw,nsym_is, &
ngm,sk_is,ftau_is,d_spin_is,gk_is,xk(1,ik),igk,nl,dfftp%nr1,dfftp%nr2,&
dfftp%nr3,dfftp%nr1x,dfftp%nr2x,dfftp%nr3x,dfftp%nnr,npwx,rap_et(1,ik),times(1,1,ik), &
ngroup(ik),istart(1,ik),accuracy)
ELSE
CALL find_band_sym_so(evc,et(1,ik),at,nbnd,npw,nsymk,ngm, &
sk,ftauk,d_spink,gk,xk(1,ik),igk,nl,dfftp%nr1,dfftp%nr2,dfftp%nr3,dfftp%nr1x, &
dfftp%nr2x,dfftp%nr3x,dfftp%nnr,npwx,rap_et(1,ik),times(1,1,ik),ngroup(ik),&
istart(1,ik),accuracy)
ENDIF
ELSE
CALL find_band_sym (evc, et(1,ik), at, nbnd, npw, nsymk, ngm, &
sk, ftauk, gk, xk(1,ik), igk, nl, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, &
dfftp%nr2x, dfftp%nr3x, dfftp%nnr, npwx, rap_et(1,ik), times(1,1,ik), ngroup(ik),&
istart(1,ik),accuracy)
ENDIF
100 CONTINUE
ENDDO
#ifdef __MPI
!
! Only the symmetry of a set of k points is calculated by this
! processor with pool. Here we collect the results into ionode
!
CALL ipoolrecover(code_group_k,1,nkstot,nks)
CALL ipoolrecover(rap_et,nbnd,nkstot,nks)
CALL poolrecover(times,2*24*nbnd,nkstot,nks)
CALL ipoolrecover(ngroup,1,nkstot,nks)
CALL ipoolrecover(istart,nbnd+1,nkstot,nks)
#endif
IF (ionode) THEN
is_high_sym=.false.
DO ik=nks1tot, nks2tot
CALL smallgk (xk(1,ik), at, bg, s, ftau, t_rev, sname, &
nsym, sk, ftauk, gk, t_revk, snamek, nsymk)
CALL find_info_group(nsymk,sk,t_revk,ftauk,d_spink,gk,snamek,&
sk_is,d_spin_is,gk_is, &
is_symmorphic,search_sym)
IF (code_group_k(ik) /= code_group) &
CALL errore('sym_band','problem with code_group',1)
WRITE(stdout, '(/,1x,74("*"))')
WRITE(stdout, '(/,20x,"xk=(",2(f10.5,","),f10.5," )")') &
xk(1,ik), xk(2,ik), xk(3,ik)
IF (.not.search_sym) THEN
WRITE(stdout,'(/,5x,"zone border point and non-symmorphic group ")')
WRITE(stdout,'(5x,"symmetry decomposition not available")')
WRITE(stdout, '(/,1x,74("*"))')
ENDIF
IF (ik == nks1tot) THEN
WRITE (iunout, '(" &plot_rap nbnd_rap=",i4,", nks_rap=",i4," /")') &
nbnd, nks2tot-nks1tot+1
IF (search_sym) CALL write_group_info(.true.)
is_high_sym=.true.
dxk(:) = xk(:,nks1tot+1) - xk(:,nks1tot)
dkmod_save = sqrt( dxk(1)**2 + dxk(2)**2 + dxk(3)**2 )
ELSE
IF (code_group_k(ik)/=code_group_k(ik-1).and.search_sym) &
CALL write_group_info(.true.)
!
! When the symmetry changes the point must be considered a high
! symmetry point. If the previous point was also high_symmetry, there
! are two possibilities. The two points are distant and in this case
! both of them must be considered high symmetry. If they are close only
! the first point is a high symmetry point. First compute the distance
!
dxk(:) = xk(:,ik) - xk(:,ik-1)
dkmod= sqrt( dxk(1)**2 + dxk(2)**2 + dxk(3)**2 )
IF (dkmod < 5.0_DP * dkmod_save) THEN
!
! In this case the two points are considered close
!
is_high_sym= ((code_group_k(ik)/=code_group_k(ik-1)) &
.and..not.is_high_sym)
IF (dkmod > 1.d-3) dkmod_save=dkmod
ELSE
!
! Points are distant. They are all high symmetry
!
is_high_sym= .TRUE.
ENDIF
ENDIF
WRITE (iunout, '(10x,3f10.6,l5)') xk(1,ik),xk(2,ik),xk(3,ik), &
is_high_sym
WRITE (iunout, '(10i8)') (rap_et(ibnd,ik), ibnd=1,nbnd)
IF (.not.search_sym) CYCLE
IF (noncolin) THEN
IF (domag) THEN
WRITE(stdout,'(/,5x,"Band symmetry, ",a11," [",a11, &
& "] magnetic double point group,")') gname, gname_is
WRITE(stdout,'(5x,"using ",a11,/)') gname_is
ELSE
WRITE(stdout,'(/,5x,"Band symmetry, ",a11,&
& " double point group:",/)') gname
ENDIF
ELSE
WRITE(stdout,'(/,5x,"Band symmetry, ",a11," point group:",/)') &
group_name(code_group_k(ik))
ENDIF
DO igroup=1,ngroup(ik)
dim_rap=istart(igroup+1,ik)-istart(igroup,ik)
DO irap=1,nclass
IF (noncolin) THEN
IF ((abs(nint(dble(times(igroup,irap,ik)))- &
dble(times(igroup,irap,ik))) > accuracy).or. &
(abs(aimag(times(igroup,irap,ik))) > accuracy) ) THEN
WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",f12.5,2x,&
&"eV",3x,i3,3x, "--> ?")') &
istart(igroup,ik), istart(igroup+1,ik)-1, &
et(istart(igroup,ik),ik)*rytoev, dim_rap
exit
ELSEIF (abs(times(igroup,irap,ik)) > accuracy) THEN
IF (abs(nint(dble(times(igroup,irap,ik))-1.d0)) < &
accuracy) THEN
WRITE(stdout,'(5x, "e(",i3," -",i3,") = ",&
&f12.5,2x,"eV",3x,i3,3x,"--> ",a15)') &
istart(igroup,ik), istart(igroup+1,ik)-1, &
et(istart(igroup,ik),ik)*rytoev, &
dim_rap, name_rap_so(irap)
ELSE
WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",&
&f12.5,2x,"eV",3x,i3,3x,"--> ",i3," ",a15)') &
istart(igroup,ik), istart(igroup+1,ik)-1, &
et(istart(igroup,ik),ik)*rytoev, dim_rap, &
nint(dble(times(igroup,irap,ik))), name_rap_so(irap)
ENDIF
ENDIF
ELSE
IF ((abs(nint(dble(times(igroup,irap,ik)))- &
dble(times(igroup,irap,ik))) > accuracy).or. &
(abs(aimag(times(igroup,irap,ik))) > accuracy) ) THEN
WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",f12.5,2x,&
&"eV",3x,i3,3x, "--> ?")') &
istart(igroup,ik), istart(igroup+1,ik)-1, &
et(istart(igroup,ik),ik)*rytoev, dim_rap
exit
ELSEIF (abs(times(igroup,irap,ik)) > accuracy) THEN
IF (abs(nint(dble(times(igroup,irap,ik))-1.d0)) < &
accuracy) THEN
WRITE(stdout,'(5x, "e(",i3," -",i3,") = ",&
&f12.5,2x,"eV",3x,i3,3x,"--> ",a15)') &
istart(igroup,ik), istart(igroup+1,ik)-1, &
et(istart(igroup,ik),ik)*rytoev, &
dim_rap, name_rap(irap)
ELSE
WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",&
&f12.5,2x,"eV",3x,i3,3x,"--> ",i3," ",a15)') &
istart(igroup,ik), istart(igroup+1,ik)-1, &
et(istart(igroup,ik),ik)*rytoev, dim_rap, &
nint(dble(times(igroup,irap,ik))), name_rap(irap)
ENDIF
ENDIF
ENDIF
ENDDO
ENDDO
WRITE( stdout, '(/,1x,74("*"))')
ENDDO
CLOSE(iunout)
ENDIF
!
DEALLOCATE(times)
DEALLOCATE(code_group_k)
DEALLOCATE(rap_et)
DEALLOCATE(ngroup)
DEALLOCATE(istart)
!
RETURN
END SUBROUTINE sym_band
!
SUBROUTINE find_band_sym (evc,et,at,nbnd,npw,nsym,ngm,s,ftau,gk, &
xk,igk,nl,nr1,nr2,nr3,nr1x,nr2x,nr3x,nrxx,npwx, &
rap_et,times,ngroup,istart,accuracy)
!
! This subroutine finds the irreducible representations which give
! the transformation properties of the wavefunctions.
! Presently it does NOT work at zone border if the space group of
! the crystal has fractionary translations (non-symmorphic space groups).
!
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, &
char_mat, name_rap, name_class, gname
USE uspp, ONLY : vkb, nkb, okvan
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
REAL(DP), INTENT(in) :: accuracy
INTEGER :: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx, ngm, npw, npwx
INTEGER :: &
nsym, &
nbnd, &
rap_et(nbnd), &
igk(npwx), &
nl(ngm), &
ftau(3,48), &
gk(3,48), &
s(3,3,48), &
ngroup, & ! number of different frequencies groups
istart(nbnd+1)
REAL(DP) :: &
at(3,3), &
xk(3), &
et(nbnd)
COMPLEX(DP) :: &
times(nbnd,24), &
evc(npwx, nbnd)
REAL(DP), PARAMETER :: eps=1.d-5
INTEGER :: &
ibnd, &
igroup, &
dim_rap, &
irot, &
irap, &
iclass, &
shift, &
na, i, j, ig, dimen
COMPLEX(DP) :: zdotc
REAL(DP), ALLOCATABLE :: w1(:)
COMPLEX(DP), ALLOCATABLE :: evcr(:,:), trace(:,:)
!
! Divide the bands on the basis of the band degeneracy.
!
ALLOCATE(w1(nbnd))
ALLOCATE(evcr(npwx,nbnd))
ALLOCATE(trace(48,nbnd))
IF (okvan) CALL allocate_bec_type ( nkb, nbnd, becp )
rap_et=-1
w1=et*rytoev
ngroup=1
istart(ngroup)=1
DO ibnd=2,nbnd
IF (abs(w1(ibnd)-w1(ibnd-1)) > 0.0001d0) THEN
ngroup=ngroup+1
istart(ngroup)=ibnd
ENDIF
ENDDO
istart(ngroup+1)=nbnd+1
!
! Find the character of one symmetry operation per class
!
DO iclass=1,nclass
irot=elem(1,iclass)
!
! Rotate all the bands together.
! NB: rotate_psi assume that s is in the small group of k. It does not
! rotate the k point.
!
!
DO ibnd=1,nbnd
CALL rotate_psi(evc(1,ibnd),evcr(1,ibnd),s(1,1,irot), &
ftau(1,irot),gk(1,irot),nl,igk,nr1,nr2,nr3,nr1x, &
nr2x,nr3x,nrxx,ngm,npw)
ENDDO
!
! and apply S if necessary
!
IF ( okvan ) THEN
CALL calbec( npw, vkb, evcr, becp )
CALL s_psi( npwx, npw, nbnd, evcr, evcr )
ENDIF
!
! Compute the trace of the representation for each group of bands
!
DO igroup=1,ngroup
dim_rap=istart(igroup+1)-istart(igroup)
trace(iclass,igroup)=(0.d0,0.d0)
DO i=1,dim_rap
ibnd=istart(igroup)+i-1
trace(iclass,igroup)=trace(iclass,igroup) + &
zdotc(npw,evc(1,ibnd),1,evcr(1,ibnd),1)
ENDDO
! write(6,*) igroup, iclass, trace(iclass,igroup)
ENDDO
ENDDO
!
CALL mp_sum( trace, intra_pool_comm )
!DO iclass=1,nclass
! write(6,'(i5,3(2f11.8,1x))') iclass,trace(iclass,4),trace(iclass,5), &
! trace(iclass,6)
!ENDDO
!
! And now use the character table to identify the symmetry representation
! of each group of bands
!
!WRITE(stdout,'(/,5x,"Band symmetry, ",a11," point group:",/)') gname
DO igroup=1,ngroup
dim_rap=istart(igroup+1)-istart(igroup)
shift=0
DO irap=1,nclass
times(igroup,irap)=(0.d0,0.d0)
DO iclass=1,nclass
times(igroup,irap)=times(igroup,irap) &
+trace(iclass,igroup)*char_mat(irap,which_irr(iclass))&
*nelem(iclass)
ENDDO
times(igroup,irap)=times(igroup,irap)/nsym
IF ((abs(nint(dble(times(igroup,irap)))-dble(times(igroup,irap))) &
> accuracy).or. (abs(aimag(times(igroup,irap))) > eps) ) THEN
! WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",f12.5,2x,"eV",3x,i3,3x,&
! & "--> ?")') &
! istart(igroup), istart(igroup+1)-1, w1(istart(igroup)), dim_rap
ibnd=istart(igroup)
IF (rap_et(ibnd)==-1) THEN
DO i=1,dim_rap
ibnd=istart(igroup)+i-1
rap_et(ibnd)=0
ENDDO
ENDIF
GOTO 300
ELSEIF (abs(times(igroup,irap)) > accuracy) THEN
ibnd=istart(igroup)+shift
dimen=nint(dble(char_mat(irap,1)))
IF (rap_et(ibnd)==-1) THEN
DO i=1,dimen*nint(dble(times(igroup,irap)))
ibnd=istart(igroup)+shift+i-1
rap_et(ibnd)=irap
ENDDO
shift=shift+dimen*nint(dble(times(igroup,irap)))
ENDIF
! IF (ABS(NINT(DBLE(times))-1.d0) < 1.d-4) THEN
! WRITE(stdout,'(5x, "e(",i3," -",i3,") = ",f12.5,2x,"eV",3x,i3,&
! & 3x,"--> ",a15)') &
! istart(igroup), istart(igroup+1)-1, w1(istart(igroup)), &
! dim_rap, name_rap(irap)
! ELSE
! WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",f12.5,2x,"eV",3x,i3,3x,&
! & "--> ",i3," ",a15)') &
! istart(igroup), istart(igroup+1)-1, &
! w1(istart(igroup)), dim_rap, NINT(DBLE(times)), name_rap(irap)
! END IF
ENDIF
ENDDO
300 CONTINUE
ENDDO
!WRITE( stdout, '(/,1x,74("*"))')
DEALLOCATE(trace)
DEALLOCATE(w1)
DEALLOCATE(evcr)
IF (okvan) CALL deallocate_bec_type (becp)
RETURN
END SUBROUTINE find_band_sym
SUBROUTINE rotate_psi(evc,evcr,s,ftau,gk,nl,igk,nr1,nr2,nr3, &
nr1x,nr2x,nr3x,nrxx,ngm,npw)
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE fft_base, ONLY : cgather_sym, cscatter_sym, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
IMPLICIT NONE
INTEGER :: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx, ngm, npw, nbnd
INTEGER :: s(3,3), ftau(3), gk(3), nl(ngm), igk(npw)
COMPLEX(DP), ALLOCATABLE :: psic(:), psir(:)
COMPLEX(DP) :: evc(npw), evcr(npw)
COMPLEX(DP) :: phase
REAL(DP) :: arg
INTEGER :: i, j, k, ri, rj, rk, ir, rir, ipol
LOGICAL :: zone_border
#if defined (__MPI)
!
COMPLEX (DP), ALLOCATABLE :: psir_collect(:)
COMPLEX (DP), ALLOCATABLE :: psic_collect(:)
!
#endif
!
ALLOCATE(psic(nrxx))
ALLOCATE(psir(nrxx))
!
zone_border=(gk(1)/=0.or.gk(2)/=0.or.gk(3)/=0)
!
psic = ( 0.D0, 0.D0 )
!
psic(nl(igk(1:npw))) = evc(1:npw)
!
CALL invfft ('Dense', psic, dfftp)
!
#if defined (__MPI)
!
ALLOCATE (psic_collect(nr1x*nr2x*nr3x))
ALLOCATE (psir_collect(nr1x*nr2x*nr3x))
!
CALL cgather_sym( psic, psic_collect )
!
psir_collect=(0.d0,0.d0)
!
IF (zone_border) THEN
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
(gk(3)*(k-1))/dble(nr3) )
phase=cmplx(cos(arg),sin(arg),kind=DP)
psir_collect(ir)=psic_collect(rir)*phase
ENDDO
ENDDO
ENDDO
ELSE
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir_collect(ir)=psic_collect(rir)
ENDDO
ENDDO
ENDDO
ENDIF
!
CALL cscatter_sym( psir_collect, psir )
!
DEALLOCATE (psic_collect)
DEALLOCATE (psir_collect)
!
#else
psir=(0.d0,0.d0)
IF (zone_border) THEN
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
(gk(3)*(k-1))/dble(nr3) )
phase=cmplx(cos(arg),sin(arg),kind=DP)
psir(ir)=psic(rir)*phase
ENDDO
ENDDO
ENDDO
ELSE
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir(ir)=psic(rir)
ENDDO
ENDDO
ENDDO
ENDIF
!
#endif
!
CALL fwfft ('Dense', psir, dfftp)
!
evcr(1:npw) = psir(nl(igk(1:npw)))
!
DEALLOCATE(psic)
DEALLOCATE(psir)
!
RETURN
END SUBROUTINE rotate_psi
SUBROUTINE find_band_sym_so (evc,et,at,nbnd,npw,nsym,ngm,s,ftau,d_spin,gk, &
xk,igk,nl,nr1,nr2,nr3,nr1x,nr2x,nr3x,nrxx,npwx, &
rap_et,times,ngroup,istart,accuracy)
!
! This subroutine finds the irreducible representations of the
! double group which give the transformation properties of the
! spinor wavefunctions evc.
! Presently it does NOT work at zone border if the space group of
! the crystal has fractionary translations (non-symmorphic space groups).
!
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE rap_point_group, ONLY : code_group, nclass, gname
USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, which_irr_so, &
char_mat_so, name_rap_so, name_class_so, &
name_class_so1
USE rap_point_group_is, ONLY : gname_is
USE spin_orb, ONLY : domag
USE uspp, ONLY : vkb, nkb, okvan
USE noncollin_module, ONLY : npol
USE becmod, ONLY : bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
REAL(DP), INTENT(in) :: accuracy
INTEGER :: nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx, ngm, npw, npwx
INTEGER :: &
nsym, &
nbnd, &
ngroup, &
istart(nbnd+1), &
rap_et(nbnd), &
igk(npwx), &
nl(ngm), &
ftau(3,48), &
gk(3,48), &
s(3,3,48)
REAL(DP) :: &
at(3,3), &
xk(3), &
et(nbnd)
COMPLEX(DP) :: &
times(nbnd,24), &
d_spin(2,2,48), &
evc(npwx*npol, nbnd)
REAL(DP), PARAMETER :: eps=1.d-5
INTEGER :: &
ibnd, &
igroup, &
dim_rap, & ! counters
irot, &
irap, &
shift, &
iclass, &
na, i, j, ig, ipol, jpol, jrap, dimen
COMPLEX(DP) :: zdotc ! moltiplication factors
REAL(DP), ALLOCATABLE :: w1(:) ! list of energy eigenvalues in eV
COMPLEX(DP), ALLOCATABLE :: evcr(:,:), & ! the rotated of each wave function
trace(:,:) ! the trace of the symmetry matrix
! within a given group
!
! Divide the bands on the basis of the band degeneracy.
!
ALLOCATE(w1(nbnd))
ALLOCATE(evcr(npwx*npol,nbnd))
ALLOCATE(trace(48,nbnd))
IF (okvan) CALL allocate_bec_type ( nkb, nbnd, becp )
rap_et=-1
w1=et*rytoev
!
! divide the energies in groups of degenerate eigenvalues. Two eigenvalues
! are assumed to be degenerate if their difference is less than 0.0001 eV.
!
ngroup=1
istart(ngroup)=1
DO ibnd=2,nbnd
IF (abs(w1(ibnd)-w1(ibnd-1)) > 0.0001d0) THEN
ngroup=ngroup+1
istart(ngroup)=ibnd
ENDIF
ENDDO
istart(ngroup+1)=nbnd+1
!
! Find the character of one symmetry operation per class
!
trace=(0.d0,0.d0)
DO iclass=1,nclass
irot=elem_so(1,iclass)
!
! Rotate all the bands together.
! NB: rotate_psi assumes that s is in the small group of k. It does not
! rotate the k point.
!
DO ibnd=1,nbnd
CALL rotate_psi_so(evc(1,ibnd),evcr(1,ibnd),s(1,1,irot), &
ftau(1,irot),d_spin(1,1,irot),has_e(1,iclass),gk(1,irot), &
nl,igk,npol,nr1,nr2,nr3,nr1x,nr2x,nr3x,nrxx,ngm,npw,npwx)
ENDDO
!
! and apply S in the US case.
!
IF ( okvan ) THEN
CALL calbec( npw, vkb, evcr, becp )
CALL s_psi( npwx, npw, nbnd, evcr, evcr )
ENDIF
!
! Compute the trace of the representation for each group of bands
!
DO igroup=1,ngroup
dim_rap=istart(igroup+1)-istart(igroup)
DO i=1,dim_rap
ibnd=istart(igroup)+i-1
trace(iclass,igroup)=trace(iclass,igroup) + &
zdotc(2*npwx,evc(1,ibnd),1,evcr(1,ibnd),1)
ENDDO
! write(6,*) igroup, iclass, dim_rap, trace(iclass,igroup)
ENDDO
ENDDO
!
CALL mp_sum(trace,intra_pool_comm)
!
!DO iclass=1,nclass
! write(6,'(i5,3(2f11.8,1x))') iclass,trace(iclass,1),trace(iclass,2), &
! trace(iclass,3)
!ENDDO
!
! And now use the character table to identify the symmetry representation
! of each group of bands
!
!IF (domag) THEN
! WRITE(stdout,'(/,5x,"Band symmetry, ",a11," [",a11, &
! & "] magnetic double point group,")') gname, gname_is
! WRITE(stdout,'(5x,"using ",a11,/)') gname_is
!ELSE
! WRITE(stdout,'(/,5x,"Band symmetry, ",a11," double point group:",/)') gname
!ENDIF
DO igroup=1,ngroup
dim_rap=istart(igroup+1)-istart(igroup)
shift=0
DO irap=1,nrap
times(igroup,irap)=(0.d0,0.d0)
DO iclass=1,nclass
times(igroup,irap)=times(igroup,irap) &
+conjg(trace(iclass,igroup))*char_mat_so(irap, &
which_irr_so(iclass))*dble(nelem_so(iclass))
ENDDO
times(igroup,irap)=times(igroup,irap)/2/nsym
IF ((abs(nint(dble(times(igroup,irap)))-dble(times(igroup,irap)))&
> accuracy).or. (abs(aimag(times(igroup,irap))) > accuracy) ) THEN
! WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",f12.5,2x,"eV",3x,i3,3x,&
! & "--> ?")') &
! istart(igroup), istart(igroup+1)-1, w1(istart(igroup)), dim_rap
ibnd=istart(igroup)
IF (rap_et(ibnd)==-1) THEN
DO i=1,dim_rap
ibnd=istart(igroup)+i-1
rap_et(ibnd)=0
ENDDO
ENDIF
GOTO 300
ENDIF
IF (abs(times(igroup,irap)) > accuracy) THEN
dimen=nint(dble(char_mat_so(irap,1)))
ibnd=istart(igroup) + shift
IF (rap_et(ibnd)==-1) THEN
DO i=1,dimen*nint(dble(times(igroup,irap)))
ibnd=istart(igroup)+shift+i-1
rap_et(ibnd)=irap
ENDDO
shift=shift+dimen*nint(dble(times(igroup,irap)))
ENDIF
! IF (ABS(NINT(DBLE(times))-1.d0) < 1.d-4) THEN
! WRITE(stdout,'(5x, "e(",i3," -",i3,") = ",f12.5,2x,"eV",3x,i3,3x,&
! & "--> ",a15)') &
! istart(igroup), istart(igroup+1)-1, w1(istart(igroup)), &
! dim_rap, name_rap_so(irap)
! ELSE
! WRITE(stdout,'(5x,"e(",i3," -",i3,") = ",f12.5,2x,"eV",3x,i3,&
! & 3x,"--> ",i3," ",a15)') &
! istart(igroup), istart(igroup+1)-1, &
! w1(istart(igroup)), dim_rap, NINT(DBLE(times)), name_rap_so(irap)
! END IF
ENDIF
ENDDO
300 CONTINUE
ENDDO
!WRITE( stdout, '(/,1x,74("*"))')
DEALLOCATE(trace)
DEALLOCATE(w1)
DEALLOCATE(evcr)
IF (okvan) CALL deallocate_bec_type ( becp )
RETURN
END SUBROUTINE find_band_sym_so
SUBROUTINE rotate_psi_so(evc_nc,evcr,s,ftau,d_spin,has_e,gk,nl,igk,npol, &
nr1,nr2,nr3,nr1x,nr2x,nr3x,nrxx,ngm,npw,npwx)
!
! This subroutine rotates a spinor wavefunction according to the symmetry
! s. d_spin contains the 2x2 rotation matrix in the spin space.
! has_e=-1 means that also a 360 degrees rotation is applied in spin space.
!
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE fft_base, ONLY : cgather_sym, cscatter_sym, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
IMPLICIT NONE
INTEGER :: npol, nr1, nr2, nr3, nr1x, nr2x, nr3x, nrxx, ngm, npw, nbnd, npwx
INTEGER :: s(3,3), ftau(3), gk(3), nl(ngm), igk(npw), has_e
COMPLEX(DP), ALLOCATABLE :: psic(:,:), psir(:,:), evcr_save(:,:)
COMPLEX(DP) :: evc_nc(npwx,2), evcr(npwx,2), d_spin(2,2)
COMPLEX(DP) :: phase
REAL(DP) :: arg, sum
INTEGER :: i, j, k, ri, rj, rk, ir, rir, ipol, jpol
LOGICAL :: zone_border
!
#if defined (__MPI)
!
COMPLEX (DP), ALLOCATABLE :: psir_collect(:)
COMPLEX (DP), ALLOCATABLE :: psic_collect(:)
!
ALLOCATE (psic_collect(nr1x*nr2x*nr3x))
ALLOCATE (psir_collect(nr1x*nr2x*nr3x))
#endif
!
ALLOCATE(psic(nrxx,npol))
ALLOCATE(psir(nrxx,npol))
ALLOCATE(evcr_save(npwx,npol))
!
zone_border=(gk(1)/=0.or.gk(2)/=0.or.gk(3)/=0)
!
psic = ( 0.D0, 0.D0 )
psir = ( 0.D0, 0.D0 )
!
DO ipol=1,npol
!
psic(nl(igk(1:npw)),ipol) = evc_nc(1:npw,ipol)
CALL invfft ('Dense', psic(:,ipol), dfftp)
!
#if defined (__MPI)
!
!
CALL cgather_sym( psic(:,ipol), psic_collect )
!
psir_collect=(0.d0,0.d0)
!
IF (zone_border) THEN
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
(gk(3)*(k-1))/dble(nr3) )
phase=cmplx(cos(arg),sin(arg),kind=DP)
psir_collect(ir)=psic_collect(rir)*phase
ENDDO
ENDDO
ENDDO
ELSE
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir_collect(ir)=psic_collect(rir)
ENDDO
ENDDO
ENDDO
ENDIF
!
CALL cscatter_sym( psir_collect, psir(:,ipol) )
!
#else
IF (zone_border) THEN
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
arg=tpi*( (gk(1)*(i-1))/dble(nr1)+(gk(2)*(j-1))/dble(nr2)+ &
(gk(3)*(k-1))/dble(nr3) )
phase=cmplx(cos(arg),sin(arg),kind=DP)
psir(ir,ipol)=psic(rir,ipol)*phase
ENDDO
ENDDO
ENDDO
ELSE
DO k = 1, nr3
DO j = 1, nr2
DO i = 1, nr1
CALL ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk )
ir=i+(j-1)*nr1x+(k-1)*nr1x*nr2x
rir=ri+(rj-1)*nr1x+(rk-1)*nr1x*nr2x
psir(ir,ipol)=psic(rir,ipol)
ENDDO
ENDDO
ENDDO
ENDIF
!
#endif
!
CALL fwfft ('Dense', psir(:,ipol), dfftp)
!
evcr_save(1:npw,ipol) = psir(nl(igk(1:npw)),ipol)
!
ENDDO
evcr=(0.d0,0.d0)
DO ipol=1,npol
DO jpol=1,npol
evcr(:,ipol)=evcr(:,ipol)+conjg(d_spin(jpol,ipol))*evcr_save(:,jpol)
ENDDO
ENDDO
IF (has_e==-1) evcr=-evcr
!
DEALLOCATE(evcr_save)
DEALLOCATE(psic)
DEALLOCATE(psir)
#if defined (__MPI)
DEALLOCATE (psic_collect)
DEALLOCATE (psir_collect)
#endif
RETURN
END SUBROUTINE rotate_psi_so
SUBROUTINE find_nks1nks2(firstk,lastk,nks1tot,nks1,nks2tot,nks2,spin_component)
!
! This routine selects the first (nks1) and last (nks2) k point calculated
! by the current pool.
!
USE lsda_mod, ONLY : nspin
USE klist, ONLY : nks, nkstot
USE mp_global, ONLY : my_pool_id, npool, kunit
IMPLICIT NONE
INTEGER, INTENT(out) :: nks1tot,nks1,nks2tot,nks2
INTEGER, INTENT(in) :: firstk, lastk, spin_component
INTEGER :: nbase, rest
IF (nspin==1.or.nspin==4) THEN
nks1tot=max(1,firstk)
nks2tot=min(nkstot, lastk)
ELSEIF (nspin==2) THEN
IF (spin_component == 1) THEN
nks1tot=max(1,firstk)
nks2tot=min(nkstot/2,lastk)
ELSEIF (spin_component==2) THEN
nks1tot=nkstot/2 + max(1,firstk)
nks2tot=nkstot/2 + min(nkstot/2,lastk)
ENDIF
ENDIF
IF (nks1tot>nks2tot) CALL errore('findnks1nks2','wrong nks1tot or nks2tot',1)
#ifdef __MPI
nks = kunit * ( nkstot / kunit / npool )
rest = ( nkstot - nks * npool ) / kunit
IF ( ( my_pool_id + 1 ) <= rest ) nks = nks + kunit
!
! ... calculates nbase = the position in the list of the first point that
! ... belong to this npool - 1
!
nbase = nks * my_pool_id
IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest * kunit
nks1=max(1,nks1tot-nbase)
IF (nks1>nks) nks1=nks+1
nks2=min(nks,nks2tot-nbase)
IF (nks2<1) nks2=nks1-1
#else
nks1=nks1tot
nks2=nks2tot
#endif
END SUBROUTINE find_nks1nks2
SUBROUTINE find_info_group(nsym,s,t_rev,ftau,d_spink,gk,sname, &
s_is,d_spin_is,gk_is, &
is_symmorphic,search_sym)
!
! This routine receives as input a point group and sets the corresponding
! variables for the description of the classes and of the irreducible
! representations. It sets also the group name and code.
! In the magnetic case it selects the invariat subgroup.
!
USE kinds, ONLY : DP
USE cell_base, ONLY : at, bg
USE noncollin_module, ONLY : noncolin
USE spin_orb, ONLY : domag
USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, &
char_mat, name_rap, name_class, gname, ir_ram
USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, &
which_irr_so, char_mat_so, name_rap_so, &
name_class_so, d_spin, name_class_so1
USE rap_point_group_is, ONLY : nsym_is, sr_is, ftau_is, gname_is, &
sname_is, code_group_is
IMPLICIT NONE
INTEGER, INTENT(in) :: nsym, & ! dimension of the group
s(3,3,48), & ! rotation matrices
t_rev(48), & ! if time reversal is need
ftau(3,48), & ! fractionary translation
gk(3,48)
INTEGER, INTENT(out) :: s_is(3,3,48), & ! rotation matrices
gk_is(3,48)
COMPLEX(DP),INTENT(out) :: d_spink(2,2,48), & ! rotation in spin space
d_spin_is(2,2,48) ! rotation in spin space
LOGICAL, INTENT(out) :: is_symmorphic, & ! true if the gruop is symmorphic
search_sym ! true if gk
CHARACTER(len=45), INTENT(in) :: sname(48)
REAL(DP) :: sr(3,3,48)
INTEGER :: isym
is_symmorphic=.true.
search_sym=.true.
DO isym=1,nsym
is_symmorphic=( is_symmorphic.and.(ftau(1,isym)==0).and. &
(ftau(2,isym)==0).and. &
(ftau(3,isym)==0) )
ENDDO
IF (.not.is_symmorphic) THEN
DO isym=1,nsym
search_sym=( search_sym.and.(gk(1,isym)==0).and. &
(gk(2,isym)==0).and. &
(gk(3,isym)==0) )
ENDDO
ENDIF
!
! Set the group name, divide it in classes and set the irreducible
! representations
!
nsym_is=0
DO isym=1,nsym
CALL s_axis_to_cart (s(1,1,isym), sr(1,1,isym), at, bg)
IF (noncolin) THEN
!
! In the noncollinear magnetic case finds the invariant subgroup of the point
! group of k. Presently we use only this subgroup to classify the levels.
!
IF (domag) THEN
IF (t_rev(isym)==0) THEN
nsym_is=nsym_is+1
CALL s_axis_to_cart (s(1,1,isym), sr_is(1,1,nsym_is), at, bg)
CALL find_u(sr_is(1,1,nsym_is),d_spin_is(1,1,nsym_is))
s_is(:,:,nsym_is)=s(:,:,isym)
gk_is(:,nsym_is)=gk(:,isym)
ftau_is(:,nsym_is)=ftau(:,isym)
sname_is(nsym_is)=sname(isym)
ENDIF
ELSE
CALL find_u(sr(1,1,isym),d_spink(1,1,isym))
ENDIF
ENDIF
ENDDO
CALL find_group(nsym,sr,gname,code_group)
IF (noncolin) THEN
IF (domag) THEN
CALL find_group(nsym_is,sr_is,gname_is,code_group_is)
CALL set_irr_rap_so(code_group_is,nclass,nrap,char_mat_so, &
name_rap_so,name_class_so,name_class_so1)
CALL divide_class_so(code_group_is,nsym_is,sr_is,d_spin_is,&
has_e,nclass,nelem_so,elem_so,which_irr_so)
ELSE
CALL set_irr_rap_so(code_group,nclass,nrap,char_mat_so, &
name_rap_so,name_class_so,name_class_so1)
CALL divide_class_so(code_group,nsym,sr,d_spink, &
has_e,nclass,nelem_so,elem_so,which_irr_so)
ENDIF
ELSE
CALL set_irr_rap(code_group,nclass,char_mat,name_rap,name_class,ir_ram)
CALL divide_class(code_group,nsym,sr,nclass,nelem,elem,which_irr)
ENDIF
RETURN
END SUBROUTINE find_info_group
!
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
SUBROUTINE s_axis_to_cart (s, sr, at, bg)
!----------------------------------------------------------------------
!
! This routine transform a symmetry matrix expressed in the
! basis of the crystal axis in the cartesian basis.
!
! last revised 3 may 1995 by A. Dal Corso
!
!
USE kinds
IMPLICIT NONE
!
! first the input parameters
!
INTEGER :: s (3, 3)
! input: matrix in crystal axis
real(DP) :: sr (3, 3), at (3, 3), bg (3, 3)
! output: matrix in cartesian axis
! input: direct lattice vectors
! input: reciprocal lattice vectors
!
! here the local variable
!
INTEGER :: apol, bpol, kpol, lpol
!
! counters on polarizations
!
DO apol = 1, 3
DO bpol = 1, 3
sr (apol, bpol) = 0.d0
DO kpol = 1, 3
DO lpol = 1, 3
sr (apol, bpol) = sr (apol, bpol) + at (apol, kpol) * &
dble ( s (lpol, kpol) ) * bg (bpol, lpol)
ENDDO
ENDDO
ENDDO
ENDDO
RETURN
END SUBROUTINE s_axis_to_cart
espresso-5.1/PP/src/chdens.f90 0000644 0001750 0001750 00000132145 12341372773 014213 0 ustar mba mba !
! Copyright (C) 2001-2014 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE chdens (filplot,plot_num)
!-----------------------------------------------------------------------
! Writes the charge density (or potential, or polarisation)
! into a file format suitable for plotting
!-----------------------------------------------------------------------
!
! DESCRIPTION of the INPUT: see file INPUT_PP in Doc/
!
USE kinds, ONLY : dp
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : nd_nmbr
USE mp_global, ONLY : nproc_pool
USE mp_world, ONLY : world_comm
USE mp, ONLY : mp_bcast
USE parameters, ONLY : ntypx
USE constants, ONLY : pi, fpi
USE cell_base, ONLY : at, bg, celldm, ibrav, alat, omega, tpiba, tpiba2
USE ions_base, ONLY : nat, ityp, atm, ntyp => nsp, tau, zv
USE lsda_mod, ONLY : nspin
USE fft_base, ONLY : grid_scatter, dfftp, dffts
USE fft_interfaces, ONLY : fwfft
USE grid_subroutines,ONLY : realspace_grids_init
USE gvect, ONLY : ngm, nl, g, gcutm
USE gvecs, ONLY : gcutms, doublegrid, dual, ecuts
USE recvec_subs,ONLY: ggen
USE wvfct, ONLY: ecutwfc
USE run_info, ONLY: title
USE control_flags, ONLY: gamma_only
USE wavefunctions_module, ONLY: psic
IMPLICIT NONE
CHARACTER (len=256), INTENT(in) :: filplot
!
! If plot_num=-1 the dimensions and structural data are read from the charge
! or potential file, otherwise it uses the data already read from
! the files in outdir.
!
INTEGER, INTENT(in) :: plot_num
!
INTEGER, PARAMETER :: nfilemax = 7
! maximum number of files with charge
INTEGER :: ounit, iflag, ios, ipol, nfile, ifile, nx, ny, nz, &
na, i, output_format, idum, direction
real(DP) :: e1(3), e2(3), e3(3), x0 (3), radius, m1, m2, m3, &
weight (nfilemax), isovalue,heightmin,heightmax
real(DP), ALLOCATABLE :: aux(:)
CHARACTER (len=256) :: fileout
CHARACTER (len=13), DIMENSION(0:7) :: formatname = &
(/ 'gnuplot ', &
'contour.x ', &
'plotrho.x ', &
'XCrySDen ', &
'gOpenMol ', &
'XCrySDen ', &
'Gaussian cube', &
'gnuplot x,y,f' /)
CHARACTER (len=20), DIMENSION(0:4) :: plotname = &
(/ '1D spherical average', &
'1D along a line ', &
'2D contour ', &
'3D ', &
'2D polar on a sphere'/)
real(DP) :: celldms (6), gcutmsa, duals, zvs(ntypx), ats(3,3)
real(DP), ALLOCATABLE :: taus (:,:), rhor(:), rhos(:)
INTEGER :: ibravs, nr1sxa, nr2sxa, nr3sxa, nr1sa, nr2sa, nr3sa, &
ntyps, nats
INTEGER, ALLOCATABLE :: ityps (:)
CHARACTER (len=3) :: atms(ntypx)
CHARACTER (len=256) :: filepp(nfilemax)
CHARACTER (len=20) :: interpolation
real(DP) :: rhotot
COMPLEX(DP), ALLOCATABLE:: rhog (:)
! rho or polarization in G space
LOGICAL :: fast3d, isostm_flag
NAMELIST /plot/ &
nfile, filepp, weight, iflag, e1, e2, e3, nx, ny, nz, x0, &
radius, output_format, fileout, interpolation, &
isostm_flag, isovalue, heightmin, heightmax, direction
!
! set the DEFAULT values
!
nfile = 1
filepp(1) = filplot
weight(1) = 1.0d0
iflag = 0
radius = 1.0d0
output_format = -1
fileout = ' '
e1(:) = 0.d0
e2(:) = 0.d0
e3(:) = 0.d0
x0(:) = 0.d0
nx = 0
ny = 0
nz = 0
interpolation = 'fourier'
isostm_flag = .false.
isovalue = 0.d0
heightmin = 0.0d0
heightmax = 1.0d0
direction = 1
!
! read and check input data
!
! reading the namelist 'plot'
!
IF (ionode) READ (5, plot, iostat = ios)
!
CALL mp_bcast( ios, ionode_id, world_comm )
CALL mp_bcast( nfile, ionode_id, world_comm )
IF (ios /= 0) THEN
IF (nfile > nfilemax) THEN
! if this happens the reading of the namelist will fail
! tell to user why
CALL infomsg('chdens ', 'nfile is too large, exiting')
ELSE
CALL infomsg ('chdens', 'namelist plot not found or invalid, exiting')
ENDIF
RETURN
ENDIF
CALL mp_bcast( filepp, ionode_id, world_comm )
CALL mp_bcast( weight, ionode_id, world_comm )
CALL mp_bcast( iflag, ionode_id, world_comm )
CALL mp_bcast( radius, ionode_id, world_comm )
CALL mp_bcast( output_format, ionode_id, world_comm )
CALL mp_bcast( fileout, ionode_id, world_comm )
CALL mp_bcast( e1, ionode_id, world_comm )
CALL mp_bcast( e2, ionode_id, world_comm )
CALL mp_bcast( e3, ionode_id, world_comm )
CALL mp_bcast( x0, ionode_id, world_comm )
CALL mp_bcast( nx, ionode_id, world_comm )
CALL mp_bcast( ny, ionode_id, world_comm )
CALL mp_bcast( nz, ionode_id, world_comm )
CALL mp_bcast( interpolation, ionode_id, world_comm )
CALL mp_bcast( isostm_flag, ionode_id, world_comm )
CALL mp_bcast( isovalue, ionode_id, world_comm )
CALL mp_bcast( heightmin, ionode_id, world_comm )
CALL mp_bcast( heightmax, ionode_id, world_comm )
CALL mp_bcast( direction, ionode_id, world_comm )
IF (output_format == -1 .or. iflag == -1) THEN
CALL infomsg ('chdens', 'output format not set, exiting' )
RETURN
ENDIF
!
! check for number of files
!
IF (nfile < 1 .or. nfile > nfilemax) &
CALL errore ('chdens ', 'nfile is wrong ', 1)
! check for iflag
IF (iflag <= 1) THEN
! 1D plot : check variables
IF (e1(1)**2 + e1(2)**2 + e1(3)**2 < 1d-6) &
CALL errore ('chdens', 'missing e1 vector', 1)
IF (nx <= 0 ) CALL errore ('chdens', 'wrong nx', 1)
ELSEIF (iflag == 2) THEN
! 2D plot : check variables
IF (e1(1)**2 + e1(2)**2 + e1(3)**2 < 1d-6 .or. &
e2(1)**2 + e2(2)**2 + e2(3)**2 < 1d-6) &
CALL errore ('chdens', 'missing e1/e2 vectors', 1)
IF (abs(e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3)) > 1d-6) &
CALL errore ('chdens', 'e1 and e2 are not orthogonal', 1)
IF (nx <= 0 .or. ny <= 0 ) CALL errore ('chdens', 'wrong nx/ny', 2)
ELSEIF (iflag == 3) THEN
! 3D plot : check variables
IF ( abs(e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3)) > 1d-6 .or. &
abs(e1(1)*e3(1) + e1(2)*e3(2) + e1(3)*e3(3)) > 1d-6 .or. &
abs(e2(1)*e3(1) + e2(2)*e3(2) + e2(3)*e3(3)) > 1d-6 ) &
CALL errore ('chdens', 'e1, e2, e3 are not orthogonal', 1)
IF ((iflag==3) .and.(output_format < 3 .or. output_format > 6)) &
CALL errore ('chdens', 'incompatible iflag/output_format', 1)
IF ((iflag/=3) .and. ((output_format == 5) .or. (output_format == 6))) &
CALL errore ('chdens', 'output_format=5/6, iflag<>3', 1)
ELSEIF (iflag == 4) THEN
IF (nx <= 0 .or. ny <= 0 ) CALL errore ('chdens', 'wrong nx/ny', 4)
ELSE
CALL errore ('chdens', 'iflag not implemented', 1)
ENDIF
! check interpolation
if (trim(interpolation) /= 'fourier' .and. trim(interpolation) /= 'bspline') &
call errore('chdens', 'wrong interpolation: ' // trim(interpolation), 1)
! if isostm_flag checks whether the input variables are set
IF (isostm_flag) THEN
IF (heightmax > 1.0 .or. heightmin > 1.0 .or. heightmin < 0.0 &
.or. heightmax < 0.0 ) THEN
CALL errore('isostm','problem with heightmax/min',1)
ENDIF
IF (direction /= 1 .and. direction /= -1) THEN
CALL errore('isostm','direction not equal to +- 1',1)
ENDIF
END IF
!
! Read the header and allocate objects
!
IF (plot_num==-1) THEN
IF (ionode) &
CALL read_io_header(filepp (1), title, dfftp%nr1x, dfftp%nr2x, &
dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp,&
ibrav, celldm, at, gcutm, dual, ecutwfc, idum )
CALL mp_bcast( title, ionode_id, world_comm )
CALL mp_bcast( dfftp%nr1x, ionode_id, world_comm )
CALL mp_bcast( dfftp%nr2x, ionode_id, world_comm )
CALL mp_bcast( dfftp%nr3x, ionode_id, world_comm )
CALL mp_bcast( dfftp%nr1, ionode_id, world_comm )
CALL mp_bcast( dfftp%nr2, ionode_id, world_comm )
CALL mp_bcast( dfftp%nr3, ionode_id, world_comm )
CALL mp_bcast( nat, ionode_id, world_comm )
CALL mp_bcast( ntyp, ionode_id, world_comm )
CALL mp_bcast( ibrav, ionode_id, world_comm )
CALL mp_bcast( celldm, ionode_id, world_comm )
CALL mp_bcast( at, ionode_id, world_comm )
CALL mp_bcast( gcutm, ionode_id, world_comm )
CALL mp_bcast( dual, ionode_id, world_comm )
CALL mp_bcast( ecutwfc, ionode_id, world_comm )
!
! ... see comment above
!
ALLOCATE(tau (3, nat))
ALLOCATE(ityp(nat))
!
CALL latgen (ibrav, celldm, at(1,1), at(1,2), at(1,3), omega )
alat = celldm (1) ! define alat
at = at / alat ! bring at in units of alat
tpiba = 2.d0 * pi / alat
tpiba2 = tpiba**2
doublegrid = dual>4.0d0
IF (doublegrid) THEN
gcutms = 4.d0 * ecutwfc / tpiba2
ELSE
gcutms = gcutm
ENDIF
nspin = 1
CALL recips (at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
CALL volume (alat, at(1,1), at(1,2), at(1,3), omega)
CALL realspace_grids_init ( dfftp, dffts, at, bg, gcutm, gcutms )
ENDIF
ALLOCATE (rhor(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x))
ALLOCATE (rhos(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x))
ALLOCATE (taus( 3 , nat))
ALLOCATE (ityps( nat))
!
rhor (:) = 0.0_DP
!
! Read files, verify consistency
! Note that only rho is read; all other quantities are discarded
!
DO ifile = 1, nfile
!
CALL plot_io (filepp (ifile), title, nr1sxa, nr2sxa, nr3sxa, &
nr1sa, nr2sa, nr3sa, nats, ntyps, ibravs, celldms, ats, gcutmsa, &
duals, ecuts, idum, atms, ityps, zvs, taus, rhos, - 1)
IF (ifile==1.and.plot_num==-1) THEN
atm=atms
ityp=ityps
zv=zvs
tau=taus
ENDIF
!
IF (nats>nat) CALL errore ('chdens', 'wrong file order? ', 1)
IF (dfftp%nr1x/=nr1sxa.or.dfftp%nr2x/=nr2sxa) CALL &
errore ('chdens', 'incompatible nr1x or nr2x', 1)
IF (dfftp%nr1/=nr1sa.or.dfftp%nr2/=nr2sa.or.dfftp%nr3/=nr3sa) CALL &
errore ('chdens', 'incompatible nr1 or nr2 or nr3', 1)
IF (ibravs/=ibrav) CALL errore ('chdens', 'incompatible ibrav', 1)
IF (abs(gcutmsa-gcutm)>1.d-8.or.abs(duals-dual)>1.d-8.or.&
abs(ecuts-ecutwfc)>1.d-8) &
CALL errore ('chdens', 'incompatible gcutm or dual or ecut', 1)
IF (ibravs /= 0 ) THEN
DO i = 1, 6
IF (abs( celldm (i)-celldms (i) ) > 1.0d-7 ) &
CALL errore ('chdens', 'incompatible celldm', 1)
ENDDO
ENDIF
!
rhor (:) = rhor (:) + weight (ifile) * rhos (:)
ENDDO
DEALLOCATE (ityps)
DEALLOCATE (taus)
DEALLOCATE (rhos)
!
! open output file, i.e., "fileout"
!
IF (ionode) THEN
IF (fileout /= ' ') THEN
ounit = 1
OPEN (unit=ounit, file=fileout, form='formatted', status='unknown')
WRITE( stdout, '(/5x,"Writing data to be plotted to file ",a)') &
trim(fileout)
ELSE
ounit = 6
ENDIF
ENDIF
! the isostm subroutine is called only when isostm_flag is true and the
! charge density is related to an STM image (5) or is read from a file
IF ( (isostm_flag) .AND. ( (plot_num == -1) .OR. (plot_num == 5) ) ) THEN
IF ( .NOT. (iflag == 2))&
CALL errore ('chdens', 'isostm should have iflag = 2', 1)
CALL isostm_plot(rhor, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
isovalue, heightmin, heightmax, direction)
END IF
!
! At this point we start the calculations, first we normalize the
! vectors defining the plotting region.
! If these vectors have 0 length, replace them with crystal axis
!
m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
IF (abs(m1) < 1.d-6) THEN
e1 (:) = at(:,1)
m1 = sqrt (e1 (1)**2 + e1 (2)**2 + e1 (3)**2)
ENDIF
e1 (:) = e1 (:) / m1
!
m2 = sqrt (e2 (1)**2 + e2 (2)**2 + e2 (3)**2)
IF (abs(m2) < 1.d-6) THEN
e2 (:) = at(:,2)
m2 = sqrt (e2 (1)**2 + e2 (2)**2 + e2 (3)**2)
ENDIF
e2 (:) = e2 (:) / m2
!
m3 = sqrt (e3 (1)**2 + e3 (2)**2 + e3 (3)**2)
IF (abs(m3) < 1.d-6) THEN
e3 (:) = at(:,3)
m3 = sqrt (e3 (1)**2 + e3 (2)**2 + e3 (3)**2)
ENDIF
e3 (:) = e3 (:) / m3
!
! are vectors defining the plotting region aligned along xyz ?
!
fast3d = ( e1(2) == 0.d0 .and. e1(3) == 0.d0) .and. &
( e2(1) == 0.d0 .and. e2(3) == 0.d0) .and. &
( e3(1) == 0.d0 .and. e3(2) == 0.d0)
!
! are crystal axis aligned along xyz ?
!
fast3d = fast3d .and. &
( at(2,1) == 0.d0 .and. at(3,1) == 0.d0) .and. &
( at(1,2) == 0.d0 .and. at(3,2) == 0.d0) .and. &
( at(1,3) == 0.d0 .and. at(2,3) == 0.d0)
fast3d = fast3d .and. (trim(interpolation) == 'fourier')
!
! Initialise FFT for rho(r) => rho(G) conversion if needed
!
IF (.not. ( iflag == 3 .and. ( output_format == 5 .or. &
output_format == 6 .or. &
fast3d ) ) ) THEN
IF (plot_num==-1) THEN
!
gamma_only=.false.
! nproc_pool=1
!
CALL allocate_fft()
!
! and rebuild G-vectors in reciprocal space
!
CALL ggen ( gamma_only, at, bg )
!
! here we compute the fourier components of the quantity to plot
!
ELSE
!
IF (gamma_only) THEN
WRITE(stdout,'(/"BEWARE: plot requiring G-space interpolation",&
&" not implemented for Gamma only!",/, &
&"SOLUTION: restart this calculation with", &
&" emtpy namelist &inputpp")')
CALL errore ('chdens','Not implemented, please read above',1)
ENDIF
!
ENDIF
#ifdef __MPI
ALLOCATE(aux(dfftp%nnr))
CALL grid_scatter(rhor, aux)
psic(:) = cmplx(aux(:), 0.d0,kind=DP)
DEALLOCATE(aux)
#else
psic(:) = cmplx(rhor(:), 0.d0,kind=DP)
#endif
CALL fwfft ('Dense', psic, dfftp)
!
! we store the fourier components in the array rhog
!
ALLOCATE (rhog( ngm))
rhog (:) = psic (nl (:) )
!
ENDIF
!
! And now the plot (rhog in G-space, rhor in real space)
!
IF (iflag <= 1) THEN
IF (TRIM(interpolation) == 'fourier') THEN
CALL plot_1d (nx, m1, x0, e1, ngm, g, rhog, alat, iflag, ounit)
ELSE
CALL plot_1d_bspline (nx, m1, x0, e1, rhor, alat, iflag, ounit)
ENDIF
ELSEIF (iflag == 2) THEN
IF (TRIM(interpolation) == 'fourier') THEN
CALL plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
at, nat, tau, atm, ityp, output_format, ounit)
ELSE
CALL plot_2d_bspline (nx, ny, m1, m2, x0, e1, e2, rhor, alat, &
at, nat, tau, atm, ityp, output_format, ounit)
ENDIF
IF (output_format == 2.and.ionode) THEN
WRITE (ounit, '(i4)') nat
WRITE (ounit, '(3f8.4,i3)') ( (tau(ipol,na), ipol=1,3), 1, na=1,nat)
WRITE (ounit, '(f10.6)') celldm (1)
WRITE (ounit, '(3(3f12.6/))') at
ENDIF
ELSEIF (iflag == 3) THEN
IF (output_format == 4.and.ionode) THEN
! gopenmol wants the coordinates in a separate file
IF (fileout /= ' ') THEN
OPEN (unit = ounit+1, file = trim(fileout)//'.xyz', &
form = 'formatted', status = 'unknown')
WRITE( stdout, '(5x,"Writing coordinates to file ",a)') &
trim(fileout)//'.xyz'
ELSE
OPEN (unit = ounit+1, file = 'coord.xyz', &
form = 'formatted', status = 'unknown')
WRITE( stdout, '("Writing coordinates to file coord.xyz")')
ENDIF
ENDIF
IF (output_format == 5.and.ionode) THEN
!
! XCRYSDEN FORMAT
!
CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
CALL xsf_fast_datagrid_3d &
(rhor, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, at, alat, ounit)
ELSEIF (output_format == 6.and.ionode ) THEN
!
! GAUSSIAN CUBE FORMAT
!
IF (TRIM(interpolation) == 'fourier') THEN
CALL write_cubefile (alat, at, bg, nat, tau, atm, ityp, rhor, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, ounit)
ELSE
CALL plot_3d_bspline(celldm(1), at, nat, tau, atm, ityp, rhor,&
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, &
ounit, rhotot)
END IF
ELSEIF (ionode) THEN
!
! GOPENMOL FORMAT
!
IF (fast3d) THEN
CALL plot_fast (celldm (1), at, nat, tau, atm, ityp, &
dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, rhor, &
bg, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, &
rhotot)
ELSE
IF (nx<=0 .or. ny <=0 .or. nz <=0) &
CALL errore("chdens","nx,ny,nz, required",1)
IF (TRIM(interpolation) == 'fourier') THEN
CALL plot_3d (celldm (1), at, nat, tau, atm, ityp, ngm, g, rhog,&
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, &
ounit, rhotot)
ELSE
CALL plot_3d_bspline(celldm(1), at, nat, tau, atm, ityp, rhor,&
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, &
ounit, rhotot)
ENDIF
!
ENDIF
ENDIF
ELSEIF (iflag == 4) THEN
radius = radius / alat
CALL plot_2ds (nx, ny, radius, ngm, g, rhog, output_format, ounit)
ELSE
CALL errore ('chdens', 'wrong iflag', 1)
ENDIF
!
WRITE(stdout, '(5x,"Plot Type: ",a," Output format: ",a)') &
plotname(iflag), formatname(output_format)
!
IF (allocated(rhog)) DEALLOCATE(rhog)
DEALLOCATE(rhor)
DEALLOCATE(tau)
DEALLOCATE(ityp)
END SUBROUTINE chdens
!
!-----------------------------------------------------------------------
SUBROUTINE plot_1d (nx, m1, x0, e, ngm, g, rhog, alat, iflag, ounit)
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY: pi
USE io_global, ONLY : stdout, ionode
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
INTEGER :: nx, ngm, iflag, ounit
! number of points along the line
! number of G vectors
! type of plot
! output unit
real(DP) :: e (3), x0 (3), m1, alat, g (3, ngm)
! vector defining the line
! origin of the line
! modulus of e
! lattice parameter
! G-vectors
COMPLEX(DP) :: rhog (ngm)
! rho or polarization in G space
INTEGER :: i, ig
real(DP) :: rhomin, rhomax, rhoint, rhoim, xi, yi, zi, deltax, arg, gr, gg
! minimum value of the charge
! maximum value of the charge
! integrated charge
! integrated imaginary charge
! coordinates of a 3D point
! steps along the line
! the argument of the exponential
! |G|*|r|
COMPLEX(DP) :: rho0g, carica (nx)
deltax = m1 / (nx - 1)
carica(:) = (0.d0,0.d0)
IF (iflag == 1) THEN
DO i = 1, nx
xi = x0 (1) + (i - 1) * deltax * e (1)
yi = x0 (2) + (i - 1) * deltax * e (2)
zi = x0 (3) + (i - 1) * deltax * e (3)
!
! for each point we compute the charge from the Fourier components
!
DO ig = 1, ngm
!
! NB: G are in 2pi/alat units, r are in alat units
!
arg = 2.d0 * pi * ( xi*g(1,ig) + yi*g(2,ig) + zi*g(3,ig) )
carica(i) = carica(i) + rhog (ig) * cmplx(cos(arg),sin(arg),kind=DP)
ENDDO
ENDDO
ELSEIF (iflag == 0) THEN
!
! spherically averaged charge: rho0(|r|) = int rho(r) dOmega
! rho0(r) = 4pi \sum_G rho(G) j_0(|G||r|)
!
! G =0 term
gg=sqrt(g(1,1)**2+g(2,1)**2+g(3,1)**2)
IF (gg<1.d-10) THEN
DO i = 1, nx
carica (i) = 4.d0 * pi * rhog (1)
ENDDO
ENDIF
! G!=0 terms
DO ig = 2, ngm
arg = 2.d0 * pi * ( x0(1)*g(1,ig) + x0(2)*g(2,ig) + x0(3)*g(3,ig) )
! This displaces the origin into x0
rho0g = rhog (ig) * cmplx(cos(arg),sin(arg),kind=DP)
! r =0 term
carica (1) = carica (1) + 4.d0 * pi * rho0g
! r!=0 terms
DO i = 2, nx
gr = 2.d0 * pi * sqrt(g(1,ig)**2 + g(2,ig)**2 + g(3,ig)**2) * &
(i-1) * deltax
carica (i) = carica (i) + 4.d0 * pi * rho0g * sin (gr) / gr
ENDDO
ENDDO
ELSE
CALL errore ('plot_1d', ' bad type of plot', 1)
ENDIF
CALL mp_sum( carica, intra_bgrp_comm )
!
! Here we check the value of the resulting charge
!
rhomin = 1.0d10
rhomax = -1.0d10
rhoim = 0.d0
DO i = 1, nx
rhomin = min (rhomin, dble (carica (i) ) )
rhomax = max (rhomax, dble (carica (i) ) )
rhoim = rhoim + abs (aimag (carica (i) ) )
ENDDO
rhoim = rhoim / nx
WRITE(stdout, '(5x,"Min, Max, imaginary charge: ",3f12.6)') &
rhomin, rhomax, rhoim
!
! we print the charge on output
!
IF (ionode) THEN
IF (iflag == 1) THEN
DO i = 1, nx
WRITE (ounit, '(2f20.10)') deltax*dble(i-1), dble(carica(i))
ENDDO
ELSE
rhoint = 0.d0
DO i = 1, nx
!
! simple trapezoidal rule: rhoint=int carica(i) r^2(i) dr
!
rhoint = rhoint + dble(carica(i)) * (i-1)**2 * (deltax*alat)**3
WRITE (ounit, '(3f20.10)') deltax*dble(i-1), dble(carica(i)), rhoint
ENDDO
ENDIF
ENDIF
RETURN
END SUBROUTINE plot_1d
!
!-----------------------------------------------------------------------
SUBROUTINE plot_2d (nx, ny, m1, m2, x0, e1, e2, ngm, g, rhog, alat, &
at, nat, tau, atm, ityp, output_format, ounit)
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY : pi
USE io_global, ONLY : stdout, ionode
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
INTEGER :: nx, ny, ngm, nat, ityp (nat), output_format, ounit
! number of points along x
! number of points along y
! number of G vectors
! number of atoms
! types of atoms
! output unit
! output format
CHARACTER(len=3) :: atm(*) ! atomic symbols
real(DP) :: e1(3), e2(3), x0(3), m1, m2, g(3,ngm), alat, &
tau(3,nat), at(3,3)
! vectors e1, e2 defining the plane
! origin
! modulus of e1
! modulus of e2
! G-vectors
COMPLEX(DP) :: rhog (ngm)
! rho or polarization in G space
INTEGER :: i, j, ig
real(DP) :: rhomin, rhomax, rhoim, deltax, deltay
! minimum value of the charge
! maximum value of the charge
! integrated imaginary charge
! steps along e1
! steps along e2
COMPLEX(DP), ALLOCATABLE :: eigx (:), eigy (:), carica(:,:)
ALLOCATE (eigx( nx))
ALLOCATE (eigy( ny))
ALLOCATE (carica( nx , ny))
deltax = m1 / (nx - 1)
deltay = m2 / (ny - 1)
carica(:,:) = (0.d0,0.d0)
DO ig = 1, ngm
!
! eigx=exp(iG*e1+iGx0), eigy=(iG*e2)
! These factors are calculated and stored in order to save CPU time
!
DO i = 1, nx
eigx (i) = exp ( (0.d0, 1.d0) * 2.d0 * pi * ( (i - 1) * deltax * &
(e1(1) * g(1,ig) + e1(2) * g(2,ig) + e1(3) * g(3,ig) ) + &
(x0 (1) * g(1,ig) + x0 (2) * g(2,ig) + x0 (3) * g(3,ig) ) ) )
ENDDO
DO j = 1, ny
eigy (j) = exp ( (0.d0, 1.d0) * 2.d0 * pi * (j - 1) * deltay * &
(e2(1) * g(1,ig) + e2(2) * g(2,ig) + e2(3) * g(3,ig) ) )
ENDDO
DO j = 1, ny
DO i = 1, nx
carica (i, j) = carica (i, j) + rhog (ig) * eigx (i) * eigy (j)
ENDDO
ENDDO
ENDDO
CALL mp_sum( carica, intra_bgrp_comm )
!
! Here we check the value of the resulting charge
!
rhomin = 1.0d10
rhomax = -1.0d10
rhoim = 0.d0
DO i = 1, nx
DO j = 1, ny
rhomin = min (rhomin, dble (carica (i, j) ) )
rhomax = max (rhomax, dble (carica (i, j) ) )
rhoim = rhoim + abs (aimag (carica (i, j) ) )
ENDDO
ENDDO
rhoim = rhoim / nx / ny
WRITE(stdout, '(5x,"Min, Max, imaginary charge: ",3f12.6)') &
rhomin, rhomax, rhoim
!
! and we print the charge on output
!
IF (ionode) THEN
IF (output_format == 0) THEN
!
! gnuplot format
!
! write(ounit,'(2i6)') nx,ny
DO i = 1, nx
WRITE (ounit, '(e25.14)') ( dble(carica(i,j)), j = 1, ny )
WRITE (ounit, * )
ENDDO
ELSEIF (output_format == 1) THEN
!
! contour.x format
!
WRITE (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
WRITE (ounit, '(4e25.14)') ( ( dble(carica(i,j)), j = 1, ny ), i = 1, nx )
ELSEIF (output_format == 2) THEN
!
! plotrho format
!
WRITE (ounit, '(2i4)') nx - 1, ny - 1
WRITE (ounit, '(8f8.4)') (deltax * (i - 1) , i = 1, nx)
WRITE (ounit, '(8f8.4)') (deltay * (j - 1) , j = 1, ny)
WRITE (ounit, '(6e12.4)') ( ( dble(carica(i,j)), i = 1, nx ), j = 1, ny )
WRITE (ounit, '(3f8.4)') x0
WRITE (ounit, '(3f8.4)') (m1 * e1 (i) , i = 1, 3)
WRITE (ounit, '(3f8.4)') (m2 * e2 (i) , i = 1, 3)
ELSEIF (output_format == 3) THEN
!
! XCRYSDEN's XSF format
!
CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
CALL xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
ELSEIF (output_format == 7) THEN
!
! gnuplot format : x, y, f(x,y)
!
DO i=1, nx
DO j=1, ny
WRITE (ounit, '(3e20.8)') alat*deltax * (i - 1), &
alat*deltay * (j - 1), dble(carica(i,j))
ENDDO
WRITE(ounit, *)
ENDDO
ELSE
CALL errore('plot_2d', 'wrong output_format', 1)
ENDIF
ENDIF
DEALLOCATE (carica)
DEALLOCATE (eigy)
DEALLOCATE (eigx)
RETURN
END SUBROUTINE plot_2d
!
!-----------------------------------------------------------------------
SUBROUTINE plot_2ds (nx, ny, x0, ngm, g, rhog, output_format, ounit)
!-----------------------------------------------------------------------
USE kinds, ONLY : DP
USE constants, ONLY: pi
USE io_global, ONLY : stdout, ionode
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
INTEGER :: nx, ny, ngm, ounit, output_format
! number of points along x
! number of points along y
! number of G vectors
! output unit
real(DP) :: x0, g (3, ngm)
! radius of the sphere
! G-vectors
COMPLEX(DP) :: rhog (ngm)
! rho or polarization in G space
INTEGER :: i, j, ig
real(DP), ALLOCATABLE :: r (:,:,:)
real(DP) :: theta, phi, rhomin, rhomax, rhoim, deltax, deltay
! the point in space
! the position on the sphere
! minimum value of the charge
! maximum value of the charge
! integrated imaginary charge
! steps along e1
! steps along e2
COMPLEX(DP), ALLOCATABLE :: carica (:,:)
COMPLEX(DP) :: eig
ALLOCATE (carica( nx , ny))
ALLOCATE (r (3, nx , ny))
deltax = 2.d0 * pi / (nx - 1)
deltay = pi / (ny - 1)
carica(:,:) = (0.d0,0.d0)
DO j = 1, ny
DO i = 1, nx
phi = (i - 1) * deltax
theta = (j - 1) * deltay
r (1, i, j) = x0 * sin (theta) * cos (phi)
r (2, i, j) = x0 * sin (theta) * sin (phi)
r (3, i, j) = x0 * cos (theta)
ENDDO
ENDDO
DO ig = 1, ngm
!
! eigx=exp(iG*e1+iGx0), eigy=(iG*e2)
! These factors are calculated and stored in order to save CPU time
!
DO j = 1, ny
DO i = 1, nx
eig = exp ( (0.d0,1.d0) * 2.d0 * pi * &
( r(1,i,j)*g(1,ig) + r(2,i,j)*g(2,ig) + r(3,i,j)*g(3,ig) ) )
carica (i, j) = carica (i, j) + rhog (ig) * eig
ENDDO
ENDDO
ENDDO
CALL mp_sum( carica, intra_bgrp_comm )
!
! Here we check the value of the resulting charge
!
rhomin = 1.0d10
rhomax = -1.0d10
rhoim = 0.d0
DO i = 1, nx
DO j = 1, ny
rhomin = min (rhomin, dble (carica (i, j) ) )
rhomax = max (rhomax, dble (carica (i, j) ) )
rhoim = rhoim + abs (aimag (carica (i, j) ) )
ENDDO
ENDDO
rhoim = rhoim / nx / ny
WRITE(stdout, '(5x,"Min, Max, imaginary charge: ",3f12.6)') &
rhomin, rhomax, rhoim
!
! and we print the charge on output
!
IF (ionode) THEN
IF (output_format==0) THEN
!
! gnuplot format
!
WRITE (ounit, '(2i8)') nx, ny
DO i = 1, nx
WRITE (ounit, '(e25.14)') ( dble(carica(i,j)), j = 1, ny )
ENDDO
ELSEIF (output_format==1) THEN
!
! contour.x format
!
WRITE (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
WRITE (ounit, '(4e25.14)') ( ( dble(carica(i,j)), j = 1, ny ), i = 1, nx )
ELSE
CALL errore ('plot_2ds', 'not implemented plot', 1)
ENDIF
ENDIF
DEALLOCATE (carica)
DEALLOCATE (r)
RETURN
END SUBROUTINE plot_2ds
!
!-----------------------------------------------------------------------
SUBROUTINE plot_3d (alat, at, nat, tau, atm, ityp, ngm, g, rhog, &
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, ounit, &
rhotot)
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY: pi
USE io_global, ONLY : stdout, ionode
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
INTEGER :: nat, ityp (nat), ngm, nx, ny, nz, output_format, ounit
! number of atoms
! type of atoms
! number of G vectors
! number of points along x, y, z
! output format
! output unit
CHARACTER(len=3) :: atm(*)
real(DP) :: alat, tau(3,nat), at(3,3), g(3,ngm), x0(3), &
e1(3), e2(3), e3(3), m1, m2, m3
! lattice parameter
! atomic positions
! lattice vectors
! G-vectors
! origin
! vectors e1,e2,e3 defining the parallelepiped
! moduli of e1,e2,e3
COMPLEX(DP) :: rhog (ngm)
! rho or polarization in G space
INTEGER :: i, j, k, ig
real(DP) :: rhomin, rhomax, rhotot, rhoabs, deltax, deltay, deltaz
! min, max value of the charge, total charge, total absolute charge
! steps along e1, e2, e3
COMPLEX(DP), ALLOCATABLE :: eigx (:), eigy (:), eigz (:)
real(DP), ALLOCATABLE :: carica (:,:,:)
real(DP) :: omega
ALLOCATE (eigx( nx))
ALLOCATE (eigy( ny))
ALLOCATE (eigz( nz))
ALLOCATE (carica( nx , ny , nz))
deltax = m1 / nx
deltay = m2 / ny
deltaz = m3 / nz
carica = 0.d0
DO ig = 1, ngm
!
! eigx=exp(iG*e1+iGx0), eigy=exp(iG*e2), eigz=exp(iG*e3)
! These factors are calculated and stored in order to save CPU time
!
DO i = 1, nx
eigx (i) = exp( (0.d0,1.d0) * 2.d0 * pi * ( (i-1) * deltax * &
(e1(1)*g(1,ig)+e1(2)*g(2,ig)+e1(3)*g(3,ig)) + &
( x0(1)*g(1,ig)+ x0(2)*g(2,ig)+ x0(3)*g(3,ig)) ) )
ENDDO
DO j = 1, ny
eigy (j) = exp( (0.d0,1.d0) * 2.d0 * pi * (j-1) * deltay * &
(e2(1)*g(1,ig)+e2(2)*g(2,ig)+e2(3)*g(3,ig)) )
ENDDO
DO k = 1, nz
eigz (k) = exp( (0.d0,1.d0) * 2.d0 * pi * (k-1) * deltaz * &
(e3(1)*g(1,ig)+e3(2)*g(2,ig)+e3(3)*g(3,ig)) )
ENDDO
DO k = 1, nz
DO j = 1, ny
DO i = 1, nx
carica (i, j, k) = carica (i, j, k) + &
dble (rhog (ig) * eigz (k) * eigy (j) * eigx (i) )
ENDDO
ENDDO
ENDDO
ENDDO
CALL mp_sum( carica, intra_bgrp_comm )
!
! Here we check the value of the resulting charge
!
CALL volume(alat,e1(1),e2(1),e3(1),omega)
rhomin = max ( minval (carica), 1.d-10 )
rhomax = maxval (carica)
rhotot = sum (carica(:,:,:)) * omega * deltax * deltay * deltaz
rhoabs = sum (abs(carica(:,:,:))) * omega * deltax * deltay * deltaz
WRITE(stdout, '(/5x,"Min, Max, Total, Abs charge: ",2f10.6,2x, 2f10.4)')&
rhomin, rhomax, rhotot, rhoabs
IF (ionode) THEN
IF (output_format == 4) THEN
!
! "gOpenMol" file
!
CALL write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
ELSE
! user has calculated for very long, be nice and write some output even
! if the output_format is wrong; use XSF format as default
!
! XCRYSDEN's XSF format
!
CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
CALL xsf_datagrid_3d &
(carica, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
ENDIF
ENDIF
DEALLOCATE (carica)
DEALLOCATE (eigz)
DEALLOCATE (eigy)
DEALLOCATE (eigx)
RETURN
END SUBROUTINE plot_3d
!
!-----------------------------------------------------------------------
SUBROUTINE plot_fast (alat, at, nat, tau, atm, ityp,&
nr1x, nr2x, nr3x, nr1, nr2, nr3, rho, bg, m1, m2, m3, &
x0, e1, e2, e3, output_format, ounit, rhotot)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER :: nat, ityp(nat), nr1x, nr2x, nr3x, nr1, nr2, nr3, &
output_format, ounit
CHARACTER(len=3) :: atm(*)
real(DP) :: alat, tau (3, nat), at (3, 3), rho(nr1x,nr2x,nr3x), &
bg (3, 3), e1(3), e2(3), e3(3), x0 (3), m1, m2, m3
INTEGER :: nx, ny, nz, nx0, ny0, nz0, nx1, ny1, nz1, nix, niy, niz, i, j, k, i1, j1, k1
real(DP) :: rhomin, rhomax, rhotot, rhoabs
real(DP), ALLOCATABLE :: carica (:,:,:)
real(DP) :: deltax, deltay, deltaz
real(DP) :: omega
! find FFT grid point closer to X0 (origin of the parallelepiped)
! (add 1 because r=0 correspond to n=1)
nx0 = nint ( (x0(1)*bg(1,1) + x0(2)*bg(2,1) + x0(3)*bg(3,1) )*nr1) + 1
ny0 = nint ( (x0(1)*bg(1,2) + x0(2)*bg(2,2) + x0(3)*bg(3,2) )*nr2) + 1
nz0 = nint ( (x0(1)*bg(1,3) + x0(2)*bg(2,3) + x0(3)*bg(3,3) )*nr3) + 1
!
IF ( e1(2) /= 0.d0 .or. e1(3) /= 0.d0 .or. &
e2(1) /= 0.d0 .or. e2(3) /= 0.d0 .or. &
e3(1) /= 0.d0 .or. e3(2) /= 0.d0 ) &
CALL errore ('plot_fast','need vectors along x,y,z',1)
! find FFT grid points closer to X0 + e1, X0 + e2, X0 + e3
! (the opposite vertex of the parallelepiped)
nx1 = nint ( ((x0(1)+m1)*bg(1,1)+x0(2)*bg(2,1)+x0(3)*bg(3,1) )*nr1)
ny1 = nint ( (x0(1)*bg(1,2)+(x0(2)+m2)*bg(2,2)+x0(3)*bg(3,2) )*nr2)
nz1 = nint ( (x0(1)*bg(1,3)+x0(2)*bg(2,3)+(x0(3)+m3)*bg(3,3) )*nr3)
! find number of intervals between points
nix = nx1 - nx0 + 1
niy = ny1 - ny0 + 1
niz = nz1 - nz0 + 1
IF ( output_format == 3 ) THEN
! XSF grids require one more point at the end of the parallelepiped sides
nx1 = nx1 + 1
ny1 = ny1 + 1
nz1 = nz1 + 1
nx = nix + 1
ny = niy + 1
nz = niz + 1
ELSE
nx = nix
ny = niy
nz = niz
END IF
ALLOCATE ( carica(nx, ny, nz) )
carica = 0.d0
DO k = nz0, nz1
k1 = mod(k, nr3)
IF (k1<=0) k1 = k1 + nr3
DO j = ny0, ny1
j1 = mod(j, nr2)
IF (j1<=0) j1 = j1 + nr2
DO i = nx0, nx1
i1 = mod(i, nr1)
IF (i1<=0) i1 = i1 + nr1
carica (i-nx0+1, j-ny0+1, k-nz0+1) = rho(i1, j1, k1)
ENDDO
ENDDO
ENDDO
!
! recalculate m1, m2, m3 (the sides of the parallelepiped divided by alat)
! consistent with the FFT grid
!
WRITE( stdout,'(5x,"Requested parallelepiped sides : ",3f8.4)') m1, m2,m3
m1 = nix * sqrt (at(1, 1) **2 + at(2, 1) **2 + at(3, 1) **2) / nr1
m2 = niy * sqrt (at(1, 2) **2 + at(2, 2) **2 + at(3, 2) **2) / nr2
m3 = niz * sqrt (at(1, 3) **2 + at(2, 3) **2 + at(3, 3) **2) / nr3
WRITE( stdout,'(5x,"Redefined parallelepiped sides : ",3f8.4)') m1, m2,m3
!
! recalculate x0 (the origin of the parallelepiped)
! consistent with the FFT grid
!
WRITE( stdout,'(5x,"Requested parallelepiped origin: ",3f8.4)') x0
x0(1)=(nx0-1)*at(1,1)/ nr1 +(ny0-1)*at(1,2)/ nr2 +(nz0-1)*at(1,3)/ nr3
x0(2)=(nx0-1)*at(2,1)/ nr1 +(ny0-1)*at(2,2)/ nr2 +(nz0-1)*at(2,3)/ nr3
x0(3)=(nx0-1)*at(3,1)/ nr1 +(ny0-1)*at(3,2)/ nr2 +(nz0-1)*at(3,3)/ nr3
WRITE( stdout,'(5x,"Redefined parallelepiped origin: ",3f8.4)') x0
deltax = m1/nix
deltay = m2/niy
deltaz = m3/niz
!
! Here we check the value of the resulting charge
!
CALL volume(alat,at(1,1),at(1,2),at(1,3),omega)
rhomin = max ( minval (carica), 1.d-10 )
rhomax = maxval (carica)
rhotot = sum (carica(1:nix,1:niy,1:niz)) * omega * deltax * deltay * deltaz
rhoabs = sum (abs(carica(1:nix,1:niy,1:niz))) * omega * deltax * deltay * deltaz
WRITE(stdout, '(/5x,"Min, Max, Total, Abs charge: ",4f10.6)') rhomin, &
rhomax, rhotot, rhoabs
IF (output_format == 4) THEN
!
! "gopenmol" file
!
CALL write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
ELSE
!
! write XSF format
!
CALL xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
CALL xsf_datagrid_3d (carica, nx, ny, nz, m1, m2, m3, x0, &
e1, e2, e3, alat, ounit)
ENDIF
!
DEALLOCATE (carica)
RETURN
END SUBROUTINE plot_fast
!
!-----------------------------------------------------------------------
SUBROUTINE write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
!-----------------------------------------------------------------------
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE constants, ONLY : bohr => BOHR_RADIUS_ANGS, eps4
IMPLICIT NONE
INTEGER :: nat, ityp (nat), nx, ny, nz, ounit
real(DP) :: alat, tau (3, nat), at (3, 3), rhomax, x0 (3), &
m1, m2, m3, carica (nx, ny, nz)
CHARACTER(len=3) :: atm(*)
!
INTEGER, PARAMETER :: MAXATOMS = 999
INTEGER :: natoms
CHARACTER(len=2) TYPE (MAXATOMS)
INTEGER :: n1, n2, n3, na, i
real(DP) :: atoms (3, MAXATOMS), r (3), x, y, z
real(DP) :: sidex, sidey, sidez
!
! sides of the parallelepiped in A
!
sidex = m1 * alat * bohr
sidey = m2 * alat * bohr
sidez = m3 * alat * bohr
! really bad algorithm to generate (hopefully) all atoms
! that are inside the visualization box
natoms = 0
DO n1 = - 3, + 3
DO n2 = - 3, + 3
DO n3 = - 3, + 3
DO i = 1, 3
r (i) = n1 * at (i, 1) + n2 * at (i, 2) + n3 * at (i, 3)
ENDDO
DO na = 1, nat
! x,y,z are in A
x = (tau (1, na) + r (1) - x0 (1) ) * alat * bohr
y = (tau (2, na) + r (2) - x0 (2) ) * alat * bohr
z = (tau (3, na) + r (3) - x0 (3) ) * alat * bohr
IF ( x > -eps4 .and. x < sidex+eps4 .and. &
y > -eps4 .and. y < sidey+eps4 .and. &
z > -eps4 .and. z < sidez+eps4 ) THEN
natoms = natoms + 1
IF (natoms>MAXATOMS) THEN
WRITE(stdout, '(" MAXATOMS (",i4,") Exceeded, " &
& ,"Truncating " )') MAXATOMS
natoms = MAXATOMS
GOTO 10
ENDIF
!
atoms (1, natoms) = x
atoms (2, natoms) = y
atoms (3, natoms) = z
!
TYPE(natoms)=atm(ityp(na))
ENDIF
ENDDO
ENDDO
ENDDO
ENDDO
10 WRITE( stdout,'(5x,"Found ",i4," atoms in the box")') natoms
WRITE(ounit,'(" 3 2")')
WRITE(ounit,'(3i5)') nz,ny,nx
WRITE(ounit,'(6f10.4)') 0.0d0,sidez,0.0d0,sidey,0.0d0,sidex
DO n3=1,nz
DO n2 = 1, ny
DO n1 = 1, nx
WRITE (ounit, '(f20.10)') carica (n1, n2, n3)
ENDDO
ENDDO
ENDDO
!
! gopenmol needs atomic positions in a separate file
!
WRITE(ounit+1,'(i4,/)') natoms
WRITE(ounit+1,'(2x,a2,3f9.4)') (TYPE(na),( atoms(i,na), i=1,3 ), na=1,natoms )
!
RETURN
END SUBROUTINE write_openmol_file
!
SUBROUTINE isostm_plot(rhor, nr1x, nr2x, nr3x, &
isovalue, heightmin, heightmax, direction)
!-----------------------------------------------------------------------
!
! Written by Andrea Cepellotti (2011), modified by Marco Pividori (2014)
! to better interface with the postprocessing suite of QE
!
! This subroutine calculates 2D images of STM as isosurface of
! integrated ldos.
! It receives as input the STM charge density (that will be
! overwritten!) and the dimension of the grid in the real space.
! Works only for surfaces perpendicular to idir=3, searching for the
! highest isovalue found from heightmax to heightmin or viceversa
! according to the variable direction.
!
!
! DESCRIPTION of the INPUT CARD ISOSTM :
!
! isovalue ! (real) value of the charge of the isosurface
! ! default value -> 0.0d0
! heightmin ! (real) minimum value of the plane in which searching for the isosurface
! ! default value -> 0.0d0
! heightmax ! (real) maximum value of the plane in which searching for the isosurface
! ! default value -> 1.0d0
! ! the two parameters above are in percentage with respect to the
! ! height of the cell, i.e. between 0.0 and 1.0.
! ! If heightmax < heightmin, it treats it as if it's in the
! ! upper periodically repeated slab.
! ! Put heightmin somewhere in the bulk and heightmax in the vacuum
! direction ! (integer) direction along z of the scan for the stm image:
! ! if direction = 1 generates the isosurface as seen from heightmax to heightmin
! ! if direction =-1 generates the isosurface as seen from heightmin to heightmax
! ! default value -> 1
USE kinds, ONLY : DP
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp, ONLY : mp_bcast
IMPLICIT NONE
INTEGER, INTENT(IN) :: nr1x, nr2x, nr3x
!dimension of the grid in the REAL SPACE
INTEGER :: ios
real(DP) :: rhor(nr1x*nr2x*nr3x)
! charge in R space
REAL(DP), ALLOCATABLE :: image (:,:)
! array for storing z coordinates
REAL(DP), ALLOCATABLE :: reorder (:)
! temporary array used to reorder z coord if heightmax < heightmin
INTEGER :: kmin,kmax,deltakz, ir, ir2,direction
! min fft z value
! max fft z value
! difference between kmin and kmax
! counters on grid
! direction of scan
REAL(DP) :: isovalue,heightmin,heightmax
! input parameters
REAL(DP) :: maximum,minimum
! max and min value of iLDOS
LOGICAL :: saturation ! check on the image
INTEGER :: i, j, k
!
! algorithm to find the isovalue
!
kmin=NINT(heightmin*nr3x)
kmax=NINT(heightmax*nr3x)
deltakz=0
! if heightmin > heightmax, translate the z coordinates so that heightmin < heightmax
IF ( heightmin > heightmax ) THEN
ALLOCATE (reorder(nr1x*nr2x*nr3x))
kmin=NINT(heightmin*nr3x)
kmax=NINT(heightmax*nr3x)
deltakz=nr3x-kmin+1
DO k = 1,nr3x
DO j = 1,nr2x
DO i = 1,nr1x
ir = i + (j - 1) * nr1x + (k - 1) * nr1x * nr2x
ir2 = i + (j - 1) * nr1x + ( mod((k + deltakz),nr3x) &
- 1) * nr1x * nr2x
reorder(ir2) = rhor(ir)
ENDDO
ENDDO
ENDDO
rhor=reorder
DEALLOCATE (reorder)
kmin= mod( kmin + deltakz, nr3x)
kmax= mod( kmax + deltakz, nr3x)
ENDIF
IF (kmax > nr3x .or. kmin > nr3x .or. kmax <0 .or. kmin <0) THEN
CALL errore('isostm','problem with heightmax/min',1)
ENDIF
!
! now search for the isosurface
!
! if heightmin is 0.0d0, the lower limit is set to alat/nr3x
IF (kmin == 0) kmin = 1
ALLOCATE (image(nr1x,nr2x))
image=0.d0
minimum=10.d0
maximum=0.d0
saturation=.false.
DO k = kmin, kmax, direction
DO j = 1, nr2x
DO i = 1, nr1x
ir = i + (j - 1) * nr1x + (k - 1) * nr1x * nr2x
IF ( dble (rhor (ir) ) >= isovalue ) THEN
image (i,j) = k
IF (k==kmax) THEN
saturation=.true.
ENDIF
IF (k < NINT(heightmin*nr3x) ) THEN
image (i,j) = image (i,j) + mod((k + deltakz),nr3x)
ENDIF
ENDIF
IF (dble (rhor (ir) ) < minimum ) THEN
minimum = dble (rhor(ir))
ELSE IF (dble (rhor (ir) ) > maximum ) THEN
maximum = dble (rhor (ir))
ENDIF
ENDDO
ENDDO
ENDDO
WRITE( stdout, * )
WRITE( stdout, * ) ' image of z coordinates of the constant isovalue'
WRITE( stdout, * ) ' -----------------------------------------------'
WRITE( stdout, * ) ' max density found: ',maximum
WRITE( stdout, * ) ' min density found: ',minimum
WRITE( stdout, * ) ' isovalue: ', isovalue
IF (minimum > isovalue) CALL errore('isostm','too low isovalue',1)
IF (maximum < isovalue) CALL errore('isostm','too high isovalue',1)
IF (saturation) THEN
WRITE( stdout, * ) '!! WARNING: possibly saturated image, change heights or isovalue'
ENDIF
!--------
!WARNING! We overwrite image(x,y) in the 3D real grid to use the FFT3D algorithm
!--------
!overwriting charge with image(x,y) (z is a dummy variable)
DO k = 1, nr3x
DO j = 1, nr2x
DO i = 1, nr1x
ir = i + (j - 1) * nr1x + (k - 1) * nr1x * nr2x
rhor(ir) = image(i,j)
ENDDO
ENDDO
ENDDO
DEALLOCATE(image)
END SUBROUTINE isostm_plot
espresso-5.1/PP/src/average.f90 0000644 0001750 0001750 00000027212 12341372773 014357 0 ustar mba mba
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
PROGRAM average
!-----------------------------------------------------------------------
!
! This program calculates planar and macroscopic averages
! of a quantity defined on a 3D-FFT mesh.
! The planar average is done on FFT mesh planes.
! It reads the quantity to average, or several quantities, from
! one or several files and adds them with the given weights.
! It computes the planar average of the resulting quantity
! averaging on planes defined by the FFT mesh points and by one
! direction perpendicular to the planes.
! The planar average can be interpolated on a
! 1D-mesh with an arbitrary number of points.
! Finally, it computes the macroscopic average. The size
! of the averaging window is given as input.
!
! It receive as input the following variables:
!
! nfile ! the number of 3D-FFT files
! for each file:
! filename ! the name of the 3D-FFT file
! weight ! the weight of the quantity in this file
! .
! .
! end
! npt ! the number of points of the thick mesh
! idir ! 1,2 or 3. It is the fixed index which defines
! ! the planes of the planar average
! awin ! the size of the window for macroscopic averages.
!
USE kinds, ONLY : DP
USE klist, ONLY : nks
USE parameters, ONLY : ntypx
USE constants, ONLY : pi
USE run_info, ONLY : title
USE io_global, ONLY : stdout, ionode
USE cell_base, ONLY : ibrav, alat, omega, celldm, tpiba, &
tpiba2, at, bg
USE gvect, ONLY : gcutm
USE gvecs, ONLY : doublegrid, gcutms, dual
USE wvfct, ONLY : ecutwfc
USE fft_base, ONLY : dfftp
USE grid_subroutines, ONLY : realspace_grids_init
USE fft_base, ONLY : dffts
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE lsda_mod, ONLY : nspin
USE wavefunctions_module, ONLY : psic
USE io_files, ONLY : iunpun
USE scf, ONLY : rho
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start
!
IMPLICIT NONE
!
INTEGER :: npixmax, nfilemax
! maximum number of pixel
! maximum number of files with charge
!
PARAMETER (npixmax = 5000, nfilemax = 7)
!
INTEGER :: ibravs, nr1sxa, nr2sxa, nr3sxa, nr1sa, nr2sa, nr3sa, &
ntyps, nats
INTEGER :: npt, inunit, plot_num, ios, nfile, ifile, nmacro, &
ir, i, j, k
! number of points
! number of input unit
! number of the plot
! integer unit for I/O control
! the number of files
! counter on the files
! points in the window
! counter on atoms
! counter on mesh points
! counters on directions
REAL(DP) :: awin, deltaz, weight (nfilemax), gre(npixmax), &
gim(npixmax), macros(npixmax)
! length of the window
! the delta on the thick mesh
! the weight of each file
! the function to average in thick mesh (real part)
! the function to average in thick mesh (im. part)
! the macroscopic average
REAL(DP), ALLOCATABLE :: funcr (:), funci (:)
! the function to average (real part)
! the function to average (im. part)
REAL(DP) :: celldms (6), gcutmsa, duals, ecuts, zvs (ntypx), ats(3,3)
REAL(DP) :: leng
REAL(DP), ALLOCATABLE :: taus (:,:)
INTEGER, ALLOCATABLE :: ityps (:)
CHARACTER (len=3) :: atms(ntypx)
INTEGER :: nfft, nfftx, idir
CHARACTER (len=256) :: filename (nfilemax)
! names of the files with the charge
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'AVERAGE' )
!
! Works for parallel machines but only for one processor !!!
!
IF ( ionode ) THEN
!
inunit = 5
READ (inunit, *, err = 1100, iostat = ios) nfile
IF (nfile<=0.or.nfile>nfilemax) CALL errore ('average ', &
'nfile is wrong ', 1)
DO ifile = 1, nfile
READ (inunit, '(a)', err = 1100, iostat = ios) filename (ifile)
READ (inunit, *, err = 1100, iostat = ios) weight (ifile)
ENDDO
READ (inunit, *, err = 1100, iostat = ios) npt
IF (npt<0.or.npt>npixmax) CALL errore ('average', ' wrong npt', 1)
READ (inunit, *, err = 1100, iostat = ios) idir
READ (inunit, *, err = 1100, iostat = ios) awin
1100 CALL errore ('average', 'readin input', abs (ios) )
CALL read_io_header(filename (1), title, dfftp%nr1x, dfftp%nr2x, &
dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, &
nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, plot_num)
nspin = 1
CALL latgen (ibrav, celldm, at(1,1), at(1,2), at(1,3), omega )
alat = celldm(1) ! define alat
at = at / alat ! bring at in units of alat
CALL recips (at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) )
tpiba = 2.d0 * pi / alat
tpiba2 = tpiba**2
IF (idir==1) THEN
nfft=dfftp%nr1
nfftx=dfftp%nr1x
leng=alat*sqrt(at(1,1)**2+at(2,1)**2+at(3,1)**2)
ELSEIF (idir==2) THEN
nfft=dfftp%nr2
nfftx=dfftp%nr2x
leng=alat*sqrt(at(1,2)**2+at(2,2)**2+at(3,2)**2)
ELSEIF (idir==3) THEN
nfft=dfftp%nr3
nfftx=dfftp%nr3x
leng=alat*sqrt(at(1,3)**2+at(2,3)**2+at(3,3)**2)
ELSE
CALL errore('average','idir is wrong',1)
ENDIF
IF (npt4.d0
IF (doublegrid) THEN
gcutms = 4.d0 * ecutwfc / tpiba2
ELSE
gcutms = gcutm
ENDIF
! not sure whether this is the correct thing to do in presence
! of a double grid, but the info on nrXs is not read from file!
dffts%nr1 = dfftp%nr1 ; dffts%nr2 = dfftp%nr2 ; dffts%nr3 = dfftp%nr3
! as above: this can be used in allocate_fft
nks = 0
CALL volume (alat, at (1, 1), at (1, 2), at (1, 3), omega)
CALL realspace_grids_init ( dfftp, dffts, at, bg, gcutm, gcutms )
CALL allocate_fft ( )
!
rho%of_r = 0.d0
!
! Read first file
!
CALL plot_io (filename (1), title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1, dfftp%nr2, &
dfftp%nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, &
plot_num, atm, ityp, zv, tau, rho%of_r, -1)
!
DO ir = 1, dfftp%nnr
psic (ir) = weight (1) * cmplx(rho%of_r(ir, 1),0.d0,kind=DP)
ENDDO
!
! Now we open all the other files
!
iunpun = 4
!
! Read following files (if any), verify consistency
! Note that only rho is read; all other quantities are discarded
!
DO ifile = 2, nfile
ALLOCATE (taus( 3 , nat))
ALLOCATE (ityps( nat))
!
CALL plot_io (filename (ifile), title, nr1sxa, nr2sxa, nr3sxa, &
nr1sa, nr2sa, nr3sa, nats, ntyps, ibravs, celldms, ats, gcutmsa, &
duals, ecuts, plot_num, atms, ityps, zvs, taus, rho%of_r, - 1)
!
DEALLOCATE (ityps)
DEALLOCATE (taus)
!
IF (nats>nat) CALL errore ('average', 'wrong file order? ', 1)
IF (dfftp%nr1x/=nr1sxa.or.dfftp%nr2x/=nr2sxa) &
CALL errore ('average', 'incompatible nr1x or nr2x', 1)
IF (dfftp%nr1/=nr1sa.or.dfftp%nr2/=nr2sa.or.dfftp%nr3/=nr3sa) &
CALL errore ('average', 'incompatible nr1 or nr2 or nr3', 1)
IF (ibravs/=ibrav) CALL errore ('average', 'incompatible ibrav', 1)
IF (gcutmsa/=gcutm.or.duals/=dual.or.ecuts/=ecutwfc ) &
CALL errore ('average', 'incompatible gcutm or dual or ecut', 1)
DO i = 1, 6
IF (abs( celldm (i)-celldms (i) ) > 1.0d-7 ) &
CALL errore ('average', 'incompatible celldm', 1)
ENDDO
DO ir = 1, dfftp%nnr
psic (ir) = psic (ir) + weight(ifile) * cmplx(rho%of_r(ir, 1),0.d0,kind=DP)
ENDDO
ENDDO
!
! compute the direct and reciprocal lattices
!
ALLOCATE (funcr(nfftx))
ALLOCATE (funci(nfftx))
!
! At this point we start the calculations, first we compute the
! planar averages
!
IF (idir==1) THEN
DO i = 1, dfftp%nr1
funcr (i) = 0.d0
funci (i) = 0.d0
DO j = 1, dfftp%nr2
DO k = 1, dfftp%nr3
ir = i + (j - 1) * dfftp%nr1x + (k - 1) * dfftp%nr1x * dfftp%nr2x
funcr (i) = funcr (i) + dble (psic(ir))
ENDDO
ENDDO
funcr (i) = funcr (i) / (dble (dfftp%nr2 * dfftp%nr3))
ENDDO
ELSEIF (idir==2) THEN
DO j = 1, dfftp%nr2
funcr (j) = 0.d0
funci (j) = 0.d0
DO i = 1, dfftp%nr1
DO k = 1, dfftp%nr3
ir = i + (j - 1) * dfftp%nr1x + (k - 1) * dfftp%nr1x * dfftp%nr2x
funcr (j) = funcr (j) + dble (psic (ir) )
ENDDO
ENDDO
funcr (j) = funcr (j) / (dble (dfftp%nr1 * dfftp%nr3) )
ENDDO
ELSEIF (idir==3) THEN
DO k = 1, dfftp%nr3
funcr (k) = 0.d0
funci (k) = 0.d0
DO j = 1, dfftp%nr2
DO i = 1, dfftp%nr1
ir = i + (j - 1) * dfftp%nr1x + (k - 1) * dfftp%nr1x * dfftp%nr2x
funcr (k) = funcr (k) + dble (psic (ir) )
ENDDO
ENDDO
funcr (k) = funcr (k) / (dble (dfftp%nr1 * dfftp%nr2) )
ENDDO
ELSE
CALL errore('average','wrong idir',1)
ENDIF
!
! add more points to compute the macroscopic average
!
CALL cft (funcr, funci, nfft, nfft, nfft, - 1)
CALL dscal (nfft, 1.d0 / nfft, funcr, 1)
CALL dscal (nfft, 1.d0 / nfft, funci, 1)
DO k = 1, npt
IF (k<=nfft / 2) THEN
gre (k) = funcr (k)
gim (k) = funci (k)
ELSEIF (k>npt - nfft / 2) THEN
gre (k) = funcr (k - npt + nfft)
gim (k) = funci (k - npt + nfft)
ELSE
gre (k) = 0.d0
gim (k) = 0.d0
ENDIF
ENDDO
IF (mod (nfft, 2) ==0) THEN
gre (nfft / 2 + 1) = 0.5d0 * funcr (nfft / 2 + 1)
gim (nfft / 2 + 1) = 0.5d0 * funci (nfft / 2 + 1)
gre (npt - nfft / 2 + 1) = gre (nfft / 2 + 1)
gim (npt - nfft / 2 + 1) = - gim (nfft / 2 + 1)
ELSE
gre (nfft / 2 + 1) = funcr (nfft / 2 + 1)
gim (nfft / 2 + 1) = funci (nfft / 2 + 1)
ENDIF
CALL cft (gre, gim, npt, npt, npt, 1)
!
! compute the macroscopic average
!
nmacro = npt * (awin / leng )
IF (nmacro<=0) CALL errore ('average ', 'nmacro is too small ', 1)
DO i = 1, npt
macros (i) = 0.d0
DO j = - nmacro / 2, nmacro / 2
k = i + j
IF (k<=0) k = k + npt
IF (k>npt) k = k - npt
IF ( (2*j==nmacro) .or. (2*j==-nmacro) ) THEN
macros (i) = macros (i) + 0.5d0 * gre(k)
ELSE
macros (i) = macros (i) + gre (k)
ENDIF
ENDDO
macros (i) = macros (i) / dble (nmacro)
ENDDO
!
! print the results on output
!
deltaz = leng / dble (npt)
WRITE( stdout, '(3f15.9)') (deltaz * (i - 1) , gre (i) , macros (i) , &
i = 1, npt)
DEALLOCATE(funci)
DEALLOCATE(funcr)
!
ENDIF
!
CALL stop_pp
!
END PROGRAM average
espresso-5.1/PP/src/add_shift_lc.f90 0000644 0001750 0001750 00000005605 12341372773 015352 0 ustar mba mba !
! Copyright (C) 2001-2010 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
SUBROUTINE add_shift_lc (nat, tau, ityp, alat, omega, ngm, ngl, &
igtongl, nrxx, g, rho, nl, nspin, gstart, gamma_only, vloc, shift_lc)
!----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY : tpi
USE fft_base, ONLY: dfftp
USE fft_interfaces, ONLY : fwfft
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! first the dummy variables
!
INTEGER :: nat, ngm, nrxx, nspin, &
ngl, gstart, igtongl (ngm), nl (ngm), ityp (nat)
! input: the number of atoms in the cell
! input: the number of G vectors
! input: number of spin polarizations
! input: the number of shells
! input: correspondence G <-> shell of G
! input: the correspondence fft mesh <-> G vec
! input: the types of atoms
LOGICAL :: gamma_only
real(DP) :: tau (3, nat), g (3, ngm), vloc (ngl, * ), &
rho (nrxx, nspin), alat, omega
! input: the coordinates of the atoms
! input: the coordinates of G vectors
! input: the local potential
! input: the valence charge
! input: the length measure
! input: the volume of the cell
real(DP) :: shift_lc ( nat)
! output: the local forces on atoms
INTEGER :: ig, na
! counter on G vectors
! counter on atoms
real(DP), ALLOCATABLE :: shift_(:)
complex(DP), ALLOCATABLE :: aux (:)
! auxiliary space for FFT
real(DP) :: arg, fact
!
! contribution to the force from the local part of the bare potential
! F_loc = Omega \Sum_G n*(G) d V_loc(G)/d R_i
!
ALLOCATE (aux(nrxx), shift_(nat) )
shift_(:) = 0.d0
IF (nspin==2) THEN
aux(:) = CMPLX ( rho(:,1)+rho(:,2), 0.0_dp, KIND=dp )
ELSE
aux(:) = CMPLX ( rho(:,1), 0.0_dp, KIND=dp )
END IF
CALL fwfft ('Dense', aux, dfftp)
!
! aux contains now n(G)
!
IF (gamma_only) THEN
fact = 2.d0
ELSE
fact = 1.d0
ENDIF
DO na = 1, nat
! contribution from G=0 is not zero but should be counted only once
IF (gstart==2) shift_(na) = vloc(igtongl(1),ityp(na)) * DBLE (aux(nl(1))) / fact
DO ig = gstart, ngm
arg = (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) + &
g (3, ig) * tau (3, na) ) * tpi
shift_ ( na) = shift_ (na) + &
vloc (igtongl (ig), ityp (na) ) * &
(cos (arg) * DBLE (aux(nl(ig))) - sin (arg) * AIMAG (aux(nl(ig))) )
ENDDO
shift_ (na) = fact * shift_ (na) * omega
ENDDO
#ifdef __MPI
CALL mp_sum( shift_, intra_pool_comm )
#endif
shift_lc(:) = shift_lc(:) + shift_(:)
DEALLOCATE (aux,shift_)
RETURN
END SUBROUTINE add_shift_lc
espresso-5.1/PP/src/pw2gw.f90 0000644 0001750 0001750 00000112743 12341372773 014017 0 ustar mba mba
! Copyright (C) 2005-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
! 13Aprile2005
! GENERATES INPUT for GW code
!tested on: Silicon bulk, Germanium Bulk, Na4, InP bulk
! Please note just symmorphic symm. op. have to be used
! Use input option of pw.x: force_symmorphic=.TRUE.
!-----------------------------------------------------------------------
PROGRAM pw2gw
!-----------------------------------------------------------------------
! This subroutine writes files containing plane wave coefficients
! and other stuff needed by GW codes
USE io_files, ONLY : prefix, outdir, tmp_dir
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm, nproc
USE mp_global, ONLY : mp_startup
USE mp_pools, ONLY : kunit
USE environment,ONLY : environment_start
USE us, ONLY : spline_ps
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
INTEGER :: ios
INTEGER :: kunittmp
LOGICAL :: use_gmaps
CHARACTER(len=20) :: what
CHARACTER(len=30) :: when
NAMELIST / inputpp / prefix, outdir, what, use_gmaps
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'PW2GW' )
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
what = 'gw'
use_gmaps = .false.
ios = 0
IF ( ionode ) THEN
!
READ (5, inputpp, iostat=ios)
tmp_dir = trimcheck (outdir)
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF (ios /= 0) CALL errore('pw2gw', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast(tmp_dir, ionode_id, world_comm )
CALL mp_bcast( what, ionode_id, world_comm )
CALL mp_bcast( use_gmaps, ionode_id, world_comm )
!
spline_ps = .false.
CALL read_file
CALL openfil_pp
!
CALL mp_bcast(spline_ps, ionode_id, world_comm)
#if defined __MPI
kunittmp = kunit
#else
kunittmp = 1
#endif
!
IF( trim( what ) == 'gw' ) THEN
CALL compute_gw ( use_gmaps )
ELSE
CALL write_gmaps ( kunittmp )
ENDIF
!
CALL stop_pp
END PROGRAM pw2gw
SUBROUTINE compute_gw( use_gmaps )
! This routine creates the QPLDA and the matrixelements
! tform = .false. UNFORMATTED QPLDA
! tform = .true. FORMATTED QPLDA
! tsingle must be always true
USE kinds, ONLY : DP, sgl
USE constants, ONLY : eps8, pi, AUTOEV, rytoev
USE cell_base, ONLY : alat, tpiba2, at, bg, omega
USE symm_base, ONLY : s, nsym
USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, wg, et, ecutwfc
USE control_flags, ONLY : gamma_only
USE gvect, ONLY : ngm, g, gg, ig_l2g, nl
USE fft_base, ONLY: dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE klist , ONLY : nks, xk, wk
USE lsda_mod, ONLY : nspin
USE io_files, ONLY : nwordwfc, iunwfc
USE wavefunctions_module, ONLY : evc, psic
USE mp_global, ONLY : intra_image_comm, npool
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_sum , mp_max
USE mp_world, ONLY : world_comm, mpime, nproc
USE mp_wave, ONLY : mergewf
USE parallel_include
USE scf, ONLY : rho, rho_core, rhog_core
USE ener, ONLY : etxc, vtxc
USE uspp_param, ONLY : upf, nh
USE uspp, ONLY : nhtol
USE us, ONLY : tab, tab_d2y, spline_ps
USE ions_base, ONLY : ntyp => nsp
USE klist, ONLY : ngk
IMPLICIT NONE
LOGICAL, INTENT(in) :: use_gmaps
INTEGER :: ii(16), ngw, nkpt, ig, ik, ir, n, i,j,k, io = 98, iband1, iband2
INTEGER :: omax, o, iproc
INTEGER, ALLOCATABLE :: in1(:), in2(:), in3(:)
INTEGER, ALLOCATABLE :: in1_tmp(:), in2_tmp(:), in3_tmp(:)
INTEGER, ALLOCATABLE :: inx_rcv(:), ig_l2g_rcv(:)
LOGICAL :: t_form = .false., t_single = .true.
REAL(kind=sgl) :: a1_s(3), a2_s(3), a3_s(3)
REAL(kind=sgl), ALLOCATABLE :: xk_s(:,:), eig_s(:,:), focc_s(:,:)
REAL(kind=DP):: g2max, a1(3), a2(3), a3(3),norm, xkgk(3), rrhotwx(3), delta
REAL(kind=DP):: alpha, egap, halfalpha, Df, const, dummy
REAL(kind=DP), PARAMETER :: omegamax = 30.0
REAL(kind=DP), ALLOCATABLE:: gsort(:), eig(:,:), focc(:,:), kpg(:,:), omegatt(:), omeg(:)
REAL(kind=DP), ALLOCATABLE:: pp1(:,:), pp2(:,:), pp3(:,:)
REAL(kind=DP), ALLOCATABLE:: epsx(:,:), epsy(:,:), epsz(:,:)
REAL(kind=DP), ALLOCATABLE:: epstx(:), epsty(:), epstz(:)
REAL(kind=DP) :: epsxx, epsyy, epszz
REAL(kind=DP) :: vxcdiag
REAL(kind=DP), ALLOCATABLE :: vxc(:,:)
COMPLEX(kind=DP):: rhotwx(3), ctemp, dasomma(3)
COMPLEX(kind=DP), ALLOCATABLE:: c0(:), c0_m(:,:), c0_tmp_dp(:) !, c0_tmp(:) !, c0_gamma(:)
COMPLEX(kind=sgl), ALLOCATABLE:: c0_s(:), c0_tmp(:) !, c0_gamma_s(:)
CHARACTER(len=80) :: titleo(2)
INTEGER :: igwx, igwxx, comm, ierr, ig_max, igwx_r
INTEGER :: igwx_p(nproc)
INTEGER, ALLOCATABLE :: igk_l2g(:)
!
REAL(kind=DP), ALLOCATABLE :: vkb0(:), djl(:), vec_tab(:), vec_tab_d2y(:)
INTEGER :: nb, nt, size_tab, size_tab_d2y, ipw, l
!
! REAL(kind=DP) :: norma ! Variable needed only for DEBUG
!
#if defined __MPI
INTEGER :: istatus( MPI_STATUS_SIZE )
#endif
!
IF( nspin > 1 ) CALL errore('pw2gw','Spin polarization not implemented',1)
IF( npool > 1 ) CALL errore('pw2gw','parallel run with pools not allowed yet',1)
!
!
IF( mpime == 0 ) THEN
IF (t_form) THEN
WRITE (6,'(//" writing LDA info on unit 98 FORMATTED")')
OPEN (io, FILE='QPLDA',STATUS='unknown',FORM='FORMATTED')
ELSE
WRITE (6,'(//" writing LDA info on unit io UNFORMATTED")')
OPEN (io, FILE='QPLDA',STATUS='unknown',FORM='UNFORMATTED')
ENDIF
WRITE (6,'(//" writing matrixelements on unit 98 FORMATTED")')
OPEN (90, FILE='matrixelements',STATUS='unknown',FORM='FORMATTED')
ENDIF
!
! file's title [2 lines]
!
titleo(1)='pw2gw'
titleo(2)='test version'
IF( mpime == 0 ) THEN
IF (t_form) THEN
WRITE (io,'(A80/A80)') titleo(1), titleo(2)
ELSE
WRITE (io) titleo(1)
WRITE (io) titleo(2)
ENDIF
!
WRITE(6,*) 'qplda title'
WRITE(6,*) titleo(1)
WRITE(6,*) titleo(2)
ENDIF
!
! Read 16 integers (reserved for future flags)
! Flags used so far:
! I1 = 0 if QPLDA file is formatted, 1 if unformatted
! I2 = 0 if RWG format, 1 if BF format
! I3 = 1 if non-symmorphic operations (+vectors) included, otherwise 0
!
ii(:) = 0
IF (t_form) THEN
ii(1)=0
IF( mpime == 0 ) WRITE (io,'(16I5)') ii
ELSE
ii(1)=1
IF( mpime == 0 ) WRITE (io) ii
ENDIF
!
WRITE(6,'(16I5)') ii
!
! write real-space lattice vectors (Cartesian, in au) [3 lines]
!
a1(:)=at(:,1)*alat
a2(:)=at(:,2)*alat
a3(:)=at(:,3)*alat
a1_s(:) = a1(:)
a2_s(:) = a2(:)
a3_s(:) = a3(:)
IF( mpime == 0 ) THEN
!
IF (t_form) THEN
WRITE (io,'(3E26.18)') a1, a2, a3
ELSE
IF (t_single) THEN
WRITE (io) a1_s, a2_s, a3_s
ELSE
WRITE (io) a1, a2, a3
ENDIF
ENDIF
!
WRITE(6,*) 'Vettori di reticolo diretto'
WRITE(6,'(a,3E26.18)') 'a1', a1_s
WRITE(6,'(a,3E26.18)') 'a2', a2_s
WRITE(6,'(a,3E26.18)') 'a3', a3_s
!
ENDIF
!
! Write symmetry operations.
! The matrix s is the transpose of the symmetry matrix in direct space,
! in units of a_i. But the transpose of the symmetry matrix in real space
! is the symmetry matrix in reciprocal space so "s" is already the symmetry
! matrix in reciprocal space in units of b_i
! The gw code will read row by row a matrix and will treat it as symmetry
! matrix in reciprocal space in units of b_i
! In other words, the gw code expects as input the direct space symmetry
! matrix, in units of a_i, written columnwise
!
IF( mpime == 0 ) THEN
WRITE(6,*)'nrot=',nsym
WRITE(6,'(3E26.18)') (((float(s(i,j,k)),j=1,3),i=1,3),k=1,nsym)
IF (t_form) THEN
WRITE (io,'(I2)') nsym
WRITE (io,'(3E26.18)') (((float(s(i,j,k)),j=1,3),i=1,3),k=1,nsym)
IF (ii(3) == 1) THEN
! READ (10,1020) ((VOFFSET(I,J),I=1,3),J=1,NOP)
! WRITE (6,'(//" Run program CNVNSY to convert QPLDA file first.")')
CALL errore('pw2gw','non-symmorphic translation vectors',ii(3))
ENDIF
ELSE
WRITE (io) nsym
IF (t_single) THEN
WRITE (io) (((float(s(i,j,k)),j=1,3),i=1,3),k=1,nsym)
ELSE
WRITE (io) (((dfloat(s(i,j,k)),j=1,3),i=1,3),k=1,nsym)
ENDIF
IF (ii(3) == 1) THEN
! READ (10,1020) ((VOFFSET(I,J),I=1,3),J=1,NOP)
CALL errore('pw2gw','non-symmorphic translation vectors',ii(3))
ENDIF
ENDIF
ENDIF
!
! write reciprocal lattice vectors (in reciprocal lattice units;
! ie in the basis of the reciprocal lattice basis vectors)
!
! PWscf stores psi(k+G), using |k+G| to order the components;
! GW codes require on input psi_k(G), using the same set of G
!
g2max = 0.0d0
g2kin(:) = 0.0d0
!DEBUG
IF (ionode) WRITE(6,*) ' nks ', nks
IF (ionode) WRITE(6,*) ' k points in cartesian coordinates'
IF (ionode) WRITE(6,'(1x,3f10.6)') ( (xk(i,ik),i=1,3), ik=1,nks)
!DEBUG
igwx = 0 ! maximum G vector index
DO ik = 1, nks
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
g2max = max ( g2max, maxval (g2kin(1:npw)) )
! WRITE( 6, * ) 'DEBUG g2max ', g2max
! g2max, g2kin = RAGGIO DELLA SFERA |G+k| size( c0 ) ) &
CALL errore(' pw2gw ', ' c0 too small ', 1 )
ENDDO
! read wavefunctions and write the matrixelemnts
DO i = 1, n
ALLOCATE( c0_tmp_dp( igwxx ) )
CALL mergewf( evc(:,i), c0_tmp_dp, npw, igk_l2g(:), mpime, nproc, 0, intra_image_comm )
!
! important: missing components must be set to zero
c0 (:) = 0.d0
DO ig=1,npw
c0(igk(ig)) = evc(ig,i)
ENDDO
c0_m(:,i)=c0(:)
c0_tmp = c0_tmp_dp
IF( mpime == 0 ) WRITE(io) c0_tmp ! c0_s
DEALLOCATE( c0_tmp_dp )
ENDDO
ENDIF
DEALLOCATE( igk_l2g )
! k + g thet must be in 2piba units
kpg(:,:) = 0.d0
DO ig=1,npw
kpg(:,igk(ig))= xk_s(:,ik)+g(:,igk(ig))
ENDDO
DO iband1 = 1,n
IF ( focc(iband1,ik)>=1e-4) THEN
DO iband2 = 1,n
delta=2.0d0-focc(iband2,ik)
IF (delta>1e-4) THEN
rhotwx = 0.0
DO ig=1,igwx
xkgk(1)= kpg(1,ig)
xkgk(2)= kpg(2,ig)
xkgk(3)= kpg(3,ig)
ctemp= conjg(c0_m(ig,iband1))*c0_m(ig,iband2)
rhotwx(1) = rhotwx(1) + xkgk(1) * ctemp
rhotwx(2) = rhotwx(2) + xkgk(2) * ctemp
rhotwx(3) = rhotwx(3) + xkgk(3) * ctemp
ENDDO
CALL mp_sum( rhotwx, world_comm )
IF (mpime == 0) THEN
rrhotwx(1)=tpiba2* real(rhotwx(1)*conjg(rhotwx(1)))
rrhotwx(2)=tpiba2* real(rhotwx(2)*conjg(rhotwx(2)))
rrhotwx(3)=tpiba2* real(rhotwx(3)*conjg(rhotwx(3)))
WRITE (90,'(1x,3i5,3e16.8,2f8.4)') ik,iband1,iband2,rrhotwx(1),rrhotwx(2), &
rrhotwx(3),(eig(iband2,ik)-eig(iband1,ik))*AUTOEV, (focc(iband1,ik)-focc(iband2,ik))
egap = (eig(iband2,ik)-eig(iband1,ik))*AUTOEV
Df = focc(iband1,ik)-focc(iband2,ik)
IF (egap>1e-3.and.Df>1e-4) THEN
DO o=1, omax+1
dummy = abs(egap - omeg(o))
IF (dummy"
ALLOCATE ( vxc(dfftp%nnr,nspin) )
CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
DO ik=1,nkpt
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio( evc, 2*nwordwfc, iunwfc, ik, -1 )
DO iband1 = 1, nbnd
psic(:) = (0.d0, 0.d0)
DO ig = 1, npw
psic(nl(igk(ig))) = evc(ig,iband1)
ENDDO
CALL invfft ('Dense', psic, dfftp)
vxcdiag = 0.0d0
!norma = 0.0d0
DO ir = 1, dfftp%nnr
vxcdiag = vxcdiag + vxc(ir,nspin) * &
( dble(psic (ir) ) **2 + aimag(psic (ir) ) **2)
! norma = norma + ( DBLE(psic (ir) ) **2 + AIMAG(psic (ir) ) **2) / (nr1*nr2*nr3)
ENDDO
! PG: this is the correct integral - 27/8/2010
vxcdiag = vxcdiag * rytoev / (dfftp%nr1*dfftp%nr2*dfftp%nr3)
CALL mp_sum( vxcdiag, world_comm ) !, intra_pool_comm )
! ONLY FOR DEBUG!
!IF (norma /= 1.0) THEN
! WRITE(*,*) "norma =", norma
! WRITE(*,*) "nrxx =", nrxx
! STOP
!ENDIF
WRITE(313,"(i1,2x,i1,4x,f18.14)") ik, iband1, vxcdiag
ENDDO
ENDDO
DEALLOCATE ( vxc )
CLOSE (313)
!
!
IF ( mpime == 0 ) THEN
WRITE(6, * ) ' out from k-points loop'
WRITE(6, * ) ' Starting writing epsx,y,z,tot'
WRITE(6,*) pp1(1,100)
WRITE(6,*) pp1(1,350)
OPEN (91, FILE='epsX.dat',STATUS='unknown',FORM='FORMATTED')
OPEN (92, FILE='epsY.dat',STATUS='unknown',FORM='FORMATTED')
OPEN (93, FILE='epsZ.dat',STATUS='unknown',FORM='FORMATTED')
OPEN (94, FILE='epsTOT.dat',STATUS='unknown',FORM='FORMATTED')
DO ik = 1, nkpt
DO o =2, omax+1
epsx(ik,o) = const * pp1(ik,o)*wk(ik)*0.5/ alpha
epsy(ik,o) = const * pp2(ik,o)*wk(ik)*0.5/ alpha
epsz(ik,o) = const * pp3(ik,o)*wk(ik)*0.5/ alpha
ENDDO
ENDDO
WRITE(6, * ) epsx(1,150),epsx(1,300)
DO o = 2, omax + 1
omegatt(o) = (omeg(o-1)+omeg(o))*0.5
DO ik = 1, nkpt
epsxx= (epsx(ik,o-1)+epsx(ik,o))*0.5
epsyy= (epsy(ik,o-1)+epsy(ik,o))*0.5
epszz= (epsz(ik,o-1)+epsz(ik,o))*0.5
epstx(o)=epstx(o)+epsxx
epsty(o)=epsty(o)+epsyy
epstz(o)=epstz(o)+epszz
ENDDO
WRITE(91,"(f15.6,1x,f15.6)") omegatt(o), epstx(o)
WRITE(92,"(f15.6,1x,f15.6)") omegatt(o), epsty(o)
WRITE(93,"(f15.6,1x,f15.6)") omegatt(o), epstz(o)
WRITE(94,"(f15.6,1x,f15.6)") omegatt(o), (epstx(o)+ epsty(o)+ epstz(o))/3.0
ENDDO
WRITE(6, * ) ' Hey bello sto a fini'
CLOSE(91)
CLOSE(92)
CLOSE(93)
CLOSE(94)
ENDIF
DEALLOCATE (xk_s)
DEALLOCATE (eig_s, eig)
DEALLOCATE (focc_s, focc)
DEALLOCATE (c0_s, c0, kpg, c0_m)
DEALLOCATE (omeg, pp1,pp2, pp3, omegatt)
DEALLOCATE ( epsx, epsy, epsz )
DEALLOCATE ( epstx, epsty, epstz )
!
IF( mpime == 0 ) CLOSE(io)
IF( mpime == 0 ) CLOSE(90)
!
END SUBROUTINE compute_gw
!-----------------------------------------------------------------------
SUBROUTINE write_gmaps ( kunit)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE cell_base, ONLY : at, bg, tpiba2, alat
USE ions_base, ONLY : atm, nat
USE gvect, ONLY : ngm, ngm_g, ig_l2g, g
USE lsda_mod, ONLY : nspin, isk
USE ions_base, ONLY : ntyp => nsp, tau, ityp
USE wvfct, ONLY : nbnd, npw, npwx, et, g2kin, ecutwfc
USE klist, ONLY : nkstot, ngk, nks, xk
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY : nd_nmbr, tmp_dir, prefix, iunwfc, nwordwfc
USE io_global, ONLY : ionode
USE mp_images, ONLY : my_image_id
USE mp_global, ONLY : nproc_pool, my_pool_id, my_image_id, intra_pool_comm
USE mp, ONLY : mp_sum, mp_max
USE mp_world, ONLY : world_comm, nproc, mpime
IMPLICIT NONE
INTEGER :: kunit
INTEGER :: i, j, k, ig, ik, ibnd, na, ngg, ikw
INTEGER, ALLOCATABLE :: kisort(:)
INTEGER :: npool, nkbl, nkl, nkr, npwx_g
INTEGER :: ike, iks, npw_g, ispin
INTEGER, ALLOCATABLE :: ngk_g( : )
INTEGER, ALLOCATABLE :: ngk_gw( : )
INTEGER, ALLOCATABLE :: itmp( :, : )
INTEGER, ALLOCATABLE :: igwk( : )
INTEGER, ALLOCATABLE :: igk_l2g( :, : )
real(kind=8) :: wfc_scal
LOGICAL :: twf0, twfm, twrite_wfc
!
!
IF( ionode ) WRITE( stdout, fmt="(//,'WRITING G-MAPS for each processor' )" )
IF( nkstot > 0 ) THEN
IF( ( kunit < 1 ) .or. ( mod( nkstot, kunit ) /= 0 ) ) &
CALL errore( ' write_wannier ',' wrong kunit ', 1 )
IF( ( nproc_pool > nproc ) .or. ( mod( nproc, nproc_pool ) /= 0 ) ) &
CALL errore( ' write_wannier ',' nproc_pool ', 1 )
! find out the number of pools
npool = nproc / nproc_pool
! find out number of k points blocks
nkbl = nkstot / kunit
! k points per pool
nkl = kunit * ( nkbl / npool )
! find out the reminder
nkr = ( nkstot - nkl * npool ) / kunit
! Assign the reminder to the first nkr pools
IF( my_pool_id < nkr ) nkl = nkl + kunit
! find out the index of the first k point in this pool
iks = nkl * my_pool_id + 1
IF( my_pool_id >= nkr ) iks = iks + nkr * kunit
! find out the index of the last k point in this pool
ike = iks + nkl - 1
ENDIF
! find out the global number of G vectors: ngm_g
ngm_g = ngm
CALL mp_sum( ngm_g, intra_pool_comm )
! build the G+k array indexes
ALLOCATE ( kisort( npwx ) )
ALLOCATE ( igk_l2g( npwx, ik ) )
DO ik = 1, nks
kisort = 0
CALL gk_sort (xk (1, ik+iks-1), ngm, g, ecutwfc / tpiba2, npw, kisort(1), g2kin)
DO ig = 1, npw
igk_l2g(ig,ik) = ig_l2g(kisort(ig))
ENDDO
ngk (ik) = npw
ENDDO
DEALLOCATE (kisort)
! compute the global number of G+k vectors for each k point
ALLOCATE( ngk_g( nkstot ) )
ALLOCATE( ngk_gw( nkstot/nspin ) )
ngk_g = 0
ngk_g( iks:ike ) = ngk( 1:nks )
CALL mp_sum( ngk_g, world_comm )
! compute the Maximum G vector index among all G+k an processors
npw_g = maxval( ig_l2g(:) ) ! ( igk_l2g(:,:) )
CALL mp_max( npw_g, world_comm )
! compute the Maximum number of G vector among all k points
npwx_g = maxval( ngk_g( 1:nkstot ) )
ALLOCATE( igwk( npwx_g ) )
DO ik = 1, nkstot
igwk = 0
ALLOCATE( itmp( npw_g, 1 ) )
itmp = 0
IF( ik >= iks .and. ik <= ike ) THEN
DO ig = 1, ngk( ik-iks+1 )
itmp( ig_l2g( ig ), 1 ) = ig_l2g( ig )
ENDDO
ENDIF
CALL mp_sum( itmp, world_comm )
ngg = 0
DO ig = 1, npw_g
IF( itmp( ig, 1 ) == ig ) THEN
ngg = ngg + 1
igwk( ngg ) = ig
ENDIF
ENDDO
IF( ngg /= ngk_g( ik ) ) THEN
WRITE( stdout,*) ' ik, ngg, ngk_g = ', ik, ngg, ngk_g( ik )
ENDIF
DEALLOCATE( itmp )
IF( ionode ) THEN
! write (40)( igwk(ig), ig = 1, npwx_g )
ENDIF
ENDDO
DEALLOCATE( igwk )
DO ik = 1, nkstot
IF( (ik >= iks) .and. (ik <= ike) ) THEN
ispin = isk( ik )
WRITE( 100 + mpime ) ik, iks, ike, nkstot, kunit, nproc, ispin, nspin, npw_g, &
nbnd, ngk(ik-iks+1), 2*nwordwfc, npwx, iunwfc, nd_nmbr
WRITE( 100 + mpime ) ( igk_l2g( i, ik-iks+1 ), i = 1, ngk(ik-iks+1) )
ENDIF
ENDDO
DEALLOCATE ( ngk_g )
DEALLOCATE ( ngk_gw )
DEALLOCATE (igk_l2g)
END SUBROUTINE write_gmaps
SUBROUTINE read_and_collect( c, ldc, n, ik )
USE io_global, ONLY : stdout
USE io_files, ONLY : prefix
USE kinds, ONLY : DP, sgl
IMPLICIT NONE
INTEGER :: ldc, n, ik
COMPLEX(DP) :: c( ldc, n )
INTEGER :: ik_ , iks, ike, nkstot, kunit, nproc_ , ispin, nspin, npw_g , nbnd , ngk
INTEGER :: nwordwfc, npwx, iunwfc
INTEGER :: nfile, ip, i, j
COMPLEX(DP), ALLOCATABLE :: evc( :, : )
INTEGER, ALLOCATABLE :: igk_l2g( : )
LOGICAL :: exst
CHARACTER(len=3) :: nd_nmbr
READ( 100 ) ik_ , iks, ike, nkstot, kunit, nproc_ , ispin, nspin, npw_g , &
nbnd , ngk, nwordwfc, npwx, iunwfc, nd_nmbr
REWIND( 100 )
nfile = nproc_
CLOSE( iunwfc )
DO ip = 0, nfile - 1
READ( 100 + ip ) ik_ , iks, ike, nkstot, kunit, nproc_ , ispin, nspin, npw_g , &
nbnd , ngk, nwordwfc, npwx, iunwfc, nd_nmbr
WRITE( stdout, * ) 'DEBUG nd_nmbr ', nd_nmbr
IF( ( ik_ == ik ) .and. ( ik_ >= iks ) .and. ( ik_ <= ike ) ) THEN
ALLOCATE( evc( npwx, nbnd ) )
ALLOCATE( igk_l2g( ngk ) )
READ( 100 + ip ) ( igk_l2g( i ), i = 1, ngk )
CALL diropn_gw ( 99, trim( prefix )//'.wfc', 2*nwordwfc, exst, ip, nd_nmbr )
CALL davcio ( evc, 2*nwordwfc, 99, (ik-iks+1), - 1 )
CLOSE( 99 )
DO j = 1, n
DO i = 1, ngk
c( igk_l2g( i ), j ) = evc( i, j )
ENDDO
ENDDO
DEALLOCATE( evc )
DEALLOCATE( igk_l2g )
ENDIF
REWIND( 100 + ip )
ENDDO
RETURN
END SUBROUTINE
!
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE diropn_gw (unit, filename, recl, exst, mpime, nd_nmbr_ )
!-----------------------------------------------------------------------
!
! this routine opens a file in tmp_dir for direct I/O access
! If appropriate, the node number is added to the file name
!
USE kinds
USE io_files
IMPLICIT NONE
!
! first the input variables
!
CHARACTER(len=*) :: filename
! input: name of the file to open
INTEGER :: unit, recl
! input: unit of the file to open
! input: length of the records
LOGICAL :: exst
! output: if true the file exists
INTEGER :: mpime
! input: processor index
CHARACTER(len=3) :: nd_nmbr_
!
! local variables
!
CHARACTER(len=256) :: tempfile
! complete file name
CHARACTER(len=80) :: assstr
INTEGER :: ios, unf_recl, ierr
! used to check I/O operations
! length of the record
! error code
LOGICAL :: opnd
! if true the file is already opened
IF (unit < 0) CALL errore ('diropn', 'wrong unit', 1)
!
! we first check that the file is not already openend
!
ios = 0
INQUIRE (unit = unit, opened = opnd)
IF (opnd) CALL errore ('diropn', "can't open a connected unit", abs(unit))
!
! then we check the filename
!
IF (filename == ' ') CALL errore ('diropn', 'filename not given', 2)
tempfile = trim(tmp_dir) // trim(filename) // trim( nd_nmbr_ )
INQUIRE (file = tempfile, exist = exst)
!
! the unit for record length is unfortunately machine-dependent
!
#define DIRECT_IO_FACTOR 8
unf_recl = DIRECT_IO_FACTOR * recl
IF (unf_recl <= 0) CALL errore ('diropn', 'wrong record length', 3)
!
OPEN ( unit, file = trim(tempfile), iostat = ios, form = 'unformatted', &
status = 'unknown', access = 'direct', recl = unf_recl )
IF (ios /= 0) CALL errore ('diropn', 'error opening '//filename, unit)
RETURN
END SUBROUTINE diropn_gw
!----------------------------------------------------------------------
subroutine gen_us_djl (ik,npw,djl,size_tab,vec_tab, spline_ps, vec_tab_d2y)
!----------------------------------------------------------------------
!
! Calculates the kleinman-bylander pseudopotentials with the
! derivative of the spherical harmonics projected on vector u
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE constants, ONLY : tpi
USE cell_base, ONLY : tpiba
USE klist, ONLY : xk
USE wvfct, ONLY : igk
USE gvect, ONLY : g
USE us, ONLY : nqx, dq
USE splinelib, ONLY : splint_deriv
USE uspp_param, ONLY : upf
!
implicit none
!
real(DP), intent(inout) ::djl(1:npw)
integer, intent(in) :: ik, npw
integer, intent(in) :: size_tab
real(DP), intent(in) :: vec_tab(1:size_tab)
real(DP), intent(in) :: vec_tab_d2y(1:size_tab)
logical :: spline_ps
!
integer :: i0, i1, i2, &
i3, ig
real(DP), allocatable :: gk(:,:), q (:)
real(DP) :: px, ux, vx, wx
complex(DP), allocatable :: sk (:)
integer :: iq
real(DP), allocatable :: xdata(:)
real(DP) :: qt
allocate ( gk(3,npw) )
allocate ( q(npw) )
do ig = 1, npw
gk (1, ig) = xk (1, ik) + g (1, igk (ig) )
gk (2, ig) = xk (2, ik) + g (2, igk (ig) )
gk (3, ig) = xk (3, ik) + g (3, igk (ig) )
q (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2
enddo
do ig = 1, npw
q (ig) = sqrt ( q(ig) ) * tpiba
end do
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
! calculate beta in G-space using an interpolation table
do ig = 1, npw
qt = sqrt(q(ig)) * tpiba
if (spline_ps) then
djl(ig) = splint_deriv(xdata, vec_tab(:), &
vec_tab_d2y(:), qt)
else
px = qt / dq - int (qt / dq)
ux = 1.d0 - px
vx = 2.d0 - px
wx = 3.d0 - px
i0 = qt / dq + 1
i1 = i0 + 1
i2 = i0 + 2
i3 = i0 + 3
djl (ig) = vec_tab (i0) * (-vx*wx-ux*wx-ux*vx) / 6.d0 + &
vec_tab (i1) * (+vx*wx-px*wx-px*vx) / 2.d0 - &
vec_tab (i2) * (+ux*wx-px*wx-px*ux) / 2.d0 + &
vec_tab (i3) * (+ux*vx-px*vx-px*ux) / 6.d0
endif
enddo
deallocate (q)
deallocate ( gk )
if (spline_ps) deallocate(xdata)
return
end subroutine gen_us_djl
!
!----------------------------------------------------------------------
subroutine gen_us_vkb0 (ik,npw,vkb0,size_tab,vec_tab, spline_ps, vec_tab_d2y)
!----------------------------------------------------------------------
!
! Calculates the kleinman-bylander pseudopotentials with the
! derivative of the spherical harmonics projected on vector u
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE constants, ONLY : tpi
USE cell_base, ONLY : tpiba
USE klist, ONLY : xk
USE wvfct, ONLY : igk
USE gvect, ONLY : g
USE us, ONLY : nqx, dq
USE splinelib, ONLY : splint
USE uspp_param, ONLY : upf
!
implicit none
!
real(DP), intent(inout) ::vkb0(1:npw)
integer, intent(in) :: ik, npw
integer, intent(in) :: size_tab
real(DP), intent(in) :: vec_tab(1:size_tab)
real(DP), intent(in) :: vec_tab_d2y(1:size_tab)
logical :: spline_ps
!
integer :: na, nt, nb, ikb,i0, i1, i2, &
i3, ig
real(DP), allocatable :: gk(:,:), q (:)
real(DP) :: px, ux, vx, wx
complex(DP), allocatable :: sk (:)
integer :: iq
real(DP), allocatable :: xdata(:)
allocate ( gk(3,npw) )
allocate ( q(npw) )
do ig = 1, npw
gk (1, ig) = xk (1, ik) + g (1, igk (ig) )
gk (2, ig) = xk (2, ik) + g (2, igk (ig) )
gk (3, ig) = xk (3, ik) + g (3, igk (ig) )
q (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2
enddo
do ig = 1, npw
q (ig) = sqrt ( q(ig) ) * tpiba
end do
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
! calculate beta in G-space using an interpolation table
do ig = 1, npw
if (spline_ps) then
vkb0(ig) = splint(xdata, vec_tab(:), &
vec_tab_d2y(:), q(ig))
else
px = q (ig) / dq - int (q (ig) / dq)
ux = 1.d0 - px
vx = 2.d0 - px
wx = 3.d0 - px
i0 = q (ig) / dq + 1
i1 = i0 + 1
i2 = i0 + 2
i3 = i0 + 3
vkb0 (ig) = vec_tab (i0) * ux * vx * wx / 6.d0 + &
vec_tab (i1) * px * vx * wx / 2.d0 - &
vec_tab (i2) * px * ux * wx / 2.d0 + &
vec_tab (i3) * px * ux * vx / 6.d0
endif
enddo
deallocate (q)
deallocate ( gk )
if (spline_ps) deallocate(xdata)
return
end subroutine gen_us_vkb0
espresso-5.1/PP/src/wfck2r.f90 0000644 0001750 0001750 00000010353 12341372773 014141 0 ustar mba mba !
! Copyright (C) 2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! -----------------------------------------------------------------
! This program reads the prefix.wfc in G-space written by QE and
! writes it in real space prefix.wfc_r.
! Warning: The wfc is written out in real space on the smooth
! grid, as such it occupies much more disk space then that in G-space.
!
! Program written by Matteo Calandra.
!
!-----------------------------------------------------------------------
PROGRAM wfck2r
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE io_files, ONLY : prefix, tmp_dir, diropn
USE mp_global, ONLY : npool, mp_startup, intra_image_comm
USE wvfct, ONLY : nbnd, npwx, igk, npw , g2kin, ecutwfc
USE klist, ONLY : xk , nks
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast, mp_barrier
USE mp_world, ONLY : world_comm
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY : nwordwfc, iunwfc
USE gvect, ONLY : ngm, g
USE gvecs, ONLY : nls
USE noncollin_module, ONLY : npol, nspin_mag, noncolin
USE cell_base, ONLY : tpiba2
USE environment,ONLY : environment_start
USE fft_base, only : dffts, cgather_smooth
USE fft_interfaces, ONLY : invfft
!
IMPLICIT NONE
CHARACTER (len=256) :: outdir
CHARACTER(LEN=256), external :: trimcheck
character(len=256) :: filename
INTEGER :: iunitout,ios,ik,i,iuwfcr,lrwfcr,ibnd, ig, is
LOGICAL :: exst
COMPLEX(DP), ALLOCATABLE :: evc_r(:,:), dist_evc_r(:,:)
NAMELIST / inputpp / outdir, prefix
!
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'WFCK2R' )
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( TRIM( outdir ) == ' ' ) outdir = './'
IF ( npool > 1 ) CALL errore('bands','pools not implemented',npool)
!
IF ( ionode ) THEN
!
CALL input_from_file ( )
!
READ (5, inputpp, err = 200, iostat = ios)
200 CALL errore ('WFCK2R', 'reading inputpp namelist', ABS (ios) )
!
tmp_dir = trimcheck (outdir)
!
END IF
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file
call openfil_pp
exst=.false.
filename='wfc_r'
write(6,*) 'filename=',filename
iuwfcr=877
lrwfcr = 2 * dffts%nr1x*dffts%nr2x*dffts%nr3x * npol
! lrwfc = 2 * nbnd * npwx * npol
write(6,*) dffts%nnr, npwx
write(6,*) 'length of wfc in real space/per band', nks*lrwfcr*8
write(6,*) 'length of wfc in k space', 2*nbnd*npwx*nks*8
CALL init_us_1
!
!define lrwfcr
!
IF (ionode) CALL diropn (iuwfcr, filename, lrwfcr, exst)
ALLOCATE ( evc_r(dffts%nnr,npol) )
ALLOCATE ( dist_evc_r(dffts%nr1x*dffts%nr2x*dffts%nr3x,nspin_mag) )
DO ik = 1,nks
!
! prepare the indices of this k point
!
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, &
igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
do ibnd=1,nbnd
!
! I perform fourier transform
!
evc_r = cmplx(0.d0, 0.d0)
do ig = 1, npw
evc_r (nls (igk (ig) ),1 ) = evc (ig,ibnd)
enddo
CALL invfft ('Wave', evc_r(:,1), dffts)
IF (noncolin) THEN
DO ig = 1, npw
evc_r (nls(igk(ig)),2) = evc (ig+npwx, ibnd)
ENDDO
CALL invfft ('Wave', evc_r(:,2), dffts)
ENDIF
dist_evc_r=CMPLX(0.d0,0.d0)
#if defined (__MPI)
DO is = 1, nspin_mag
!
CALL cgather_smooth( evc_r(:,is), dist_evc_r(:,is) )
!
END DO
#else
dist_evc_r(1:dffts%nnr,:)=evc_r(1:dffts%nnr,:)
#endif
if(ionode) call davcio (dist_evc_r, lrwfcr, iuwfcr, (ik-1)*nbnd+ibnd, +1)
enddo
!
! ... First task is the only task allowed to write the file
!
enddo
if(ionode) close(iuwfcr)
DEALLOCATE (evc_r)
CALL stop_pp
STOP
end PROGRAM wfck2r
espresso-5.1/PP/src/elf.f90 0000644 0001750 0001750 00000021354 12341372773 013514 0 ustar mba mba !
! Copyright (C) 2001-2005 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
SUBROUTINE do_elf (elf)
!-----------------------------------------------------------------------
!
! calculation of the electron localization function;
! elf = 1/(1+d**2)
! where
! d = ( t(r) - t_von_Weizacker(r) ) / t_Thomas-Fermi(r)
! and
! t (r) = (hbar**2/2m) * \sum_{k,i} |grad psi_{k,i}|**2
! (kinetic energy density)
! t_von_Weizaecker(r) = (hbar**2/2m) * 0.25 * |grad rho(r)|**2/rho
! (non-interacting boson)
! t_Thomas-Fermi (r) = (hbar**2/2m) * 3/5 * (3*pi**2)**(2/3) * rho**(5/3)
! (free electron gas)
!
! see also http://en.wikipedia.org/wiki/Electron_localization_function
!
USE kinds, ONLY: DP
USE constants, ONLY: pi
USE cell_base, ONLY: omega, tpiba, tpiba2
USE fft_base, ONLY: dffts, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvect, ONLY: gcutm, g, ngm, nl, nlm
USE gvecs, ONLY : nls, nlsm, ngms, doublegrid, dual
USE io_files, ONLY: iunwfc, nwordwfc
USE klist, ONLY: nks, xk
USE lsda_mod, ONLY: nspin
USE scf, ONLY: rho
USE symme, ONLY: sym_rho, sym_rho_init
USE wvfct, ONLY: npw, igk, g2kin, nbnd, wg, ecutwfc
USE control_flags, ONLY: gamma_only
USE wavefunctions_module, ONLY: evc
USE mp_global, ONLY: inter_pool_comm, intra_pool_comm
USE mp, ONLY: mp_sum
!
! I/O variables
!
IMPLICIT NONE
REAL(DP) :: elf (dfftp%nnr)
!
! local variables
!
INTEGER :: i, j, k, ibnd, ik, is
REAL(DP) :: gv(3), w1, d, fac
REAL(DP), ALLOCATABLE :: kkin (:), tbos (:)
COMPLEX(DP), ALLOCATABLE :: aux (:), aux2 (:)
!
CALL infomsg ('do_elf', 'elf + US not fully implemented')
!
ALLOCATE (kkin(dfftp%nnr))
ALLOCATE (aux (dffts%nnr))
aux(:) = (0.d0,0.d0)
kkin(:) = 0.d0
!
! Calculates local kinetic energy, stored in kkin
!
DO ik = 1, nks
!
! prepare the indices of this k point
!
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
!
! reads the eigenfunctions
!
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
DO ibnd = 1, nbnd
DO j = 1, 3
aux(:) = (0.d0,0.d0)
w1 = wg (ibnd, ik) / omega
DO i = 1, npw
gv (j) = (xk (j, ik) + g (j, igk (i) ) ) * tpiba
aux (nls(igk (i) ) ) = cmplx(0d0, gv (j) ,kind=DP) * evc (i, ibnd)
IF (gamma_only) THEN
aux (nlsm(igk (i) ) ) = cmplx(0d0, -gv (j) ,kind=DP) * &
conjg ( evc (i, ibnd) )
ENDIF
ENDDO
CALL invfft ('Wave', aux, dffts)
DO i = 1, dffts%nnr
kkin(i) = kkin(i) + w1 * (dble(aux(i))**2 + aimag(aux(i))**2)
ENDDO
! j
ENDDO
! ibnd
ENDDO
! ik
ENDDO
#ifdef __MPI
!
! reduce local kinetic energy across pools
!
CALL mp_sum( kkin, inter_pool_comm )
#endif
!
! interpolate the local kinetic energy to the dense grid
! Note that for US PP this term is incomplete: it contains
! only the contribution from the smooth part of the wavefunction
!
IF (doublegrid) THEN
DEALLOCATE (aux)
ALLOCATE(aux(dfftp%nnr))
CALL interpolate (kkin, kkin, 1)
ENDIF
!
! symmetrize the local kinetic energy if needed
!
IF ( .not. gamma_only) THEN
!
CALL sym_rho_init ( gamma_only )
!
aux(:) = cmplx ( kkin (:), 0.0_dp, kind=dp)
CALL fwfft ('Smooth', aux, dffts)
ALLOCATE (aux2(ngm))
aux2(:) = aux(nl(:))
!
! aux2 contains the local kinetic energy in G-space to be symmetrized
!
CALL sym_rho ( 1, aux2 )
!
aux(:) = (0.0_dp, 0.0_dp)
aux(nl(:)) = aux2(:)
DEALLOCATE (aux2)
CALL invfft ('Dense', aux, dfftp)
kkin (:) = dble(aux(:))
!
ENDIF
!
! Calculate the bosonic kinetic density, stored in tbos
! aux --> charge density in Fourier space
! aux2 --> iG * rho(G)
!
ALLOCATE ( tbos(dfftp%nnr), aux2(dfftp%nnr) )
tbos(:) = 0.d0
!
! put the total (up+down) charge density in rho%of_r(*,1)
!
DO is = 2, nspin
rho%of_r (:, 1) = rho%of_r (:, 1) + rho%of_r (:, is)
ENDDO
!
aux(:) = cmplx( rho%of_r(:, 1), 0.d0 ,kind=DP)
CALL fwfft ('Dense', aux, dfftp)
!
DO j = 1, 3
aux2(:) = (0.d0,0.d0)
DO i = 1, ngm
aux2(nl(i)) = aux(nl(i)) * cmplx(0.0d0, g(j,i)*tpiba,kind=DP)
ENDDO
IF (gamma_only) THEN
DO i = 1, ngm
aux2(nlm(i)) = aux(nlm(i)) * cmplx(0.0d0,-g(j,i)*tpiba,kind=DP)
ENDDO
ENDIF
CALL invfft ('Dense', aux2, dffts)
DO i = 1, dfftp%nnr
tbos (i) = tbos (i) + dble(aux2(i))**2
ENDDO
ENDDO
!
! Calculates ELF
!
fac = 5.d0 / (3.d0 * (3.d0 * pi**2) ** (2.d0 / 3.d0) )
elf(:) = 0.d0
DO i = 1, dfftp%nnr
IF (rho%of_r (i,1) > 1.d-30) THEN
d = fac / rho%of_r(i,1)**(5d0/3d0) * (kkin(i)-0.25d0*tbos(i)/rho%of_r(i,1))
elf (i) = 1.0d0 / (1.0d0 + d**2)
ENDIF
ENDDO
DEALLOCATE (aux, aux2, tbos, kkin)
RETURN
END SUBROUTINE do_elf
!-----------------------------------------------------------------------
SUBROUTINE do_rdg (rdg)
!-----------------------------------------------------------------------
!
! reduced density gradient
! rdg(r) = (1/2) (1/(3*pi**2))**(1/3) * |\nabla rho(r)|/rho(r)**(4/3)
!
USE kinds, ONLY: DP
USE constants, ONLY: pi
USE cell_base, ONLY: omega, tpiba, tpiba2
USE fft_base, ONLY: dfftp
USE scf, ONLY: rho
USE gvect, ONLY: g, ngm, nl
USE lsda_mod, ONLY: nspin
IMPLICIT NONE
REAL(DP), INTENT(OUT) :: rdg (dfftp%nnr)
REAL(DP), ALLOCATABLE :: grho(:,:)
REAL(DP) :: fac
REAL(DP), PARAMETER :: rho_cut = 0.05d0
INTEGER :: is, i
fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0)
! gradient of rho
ALLOCATE( grho(3,dfftp%nnr) )
! put the total (up+down) charge density in rho%of_r(*,1)
DO is = 2, nspin
rho%of_g(:,1) = rho%of_g(:,1) + rho%of_g(:,is)
rho%of_r(:,1) = rho%of_r(:,1) + rho%of_r(:,is)
ENDDO
! gradient of rho
CALL gradrho(dfftp%nnr, rho%of_g(1,1), ngm, g, nl, grho)
! calculate rdg
DO i = 1, dfftp%nnr
IF (rho%of_r(i,1) > rho_cut) THEN
rdg(i) = fac * 100.d0 / abs(rho%of_r(i,1))**(4.d0/3.d0)
ELSE
rdg(i) = fac * sqrt(grho(1,i)**2 + grho(2,i)**2 + grho(3,i)**2) / abs(rho%of_r(i,1))**(4.d0/3.d0)
ENDIF
ENDDO
DEALLOCATE( grho )
RETURN
END SUBROUTINE do_rdg
!-----------------------------------------------------------------------
SUBROUTINE do_sl2rho (sl2rho)
!-----------------------------------------------------------------------
!
! Computes sign(l2)*rho(r), where l2 is the second largest eigenvalue
! of the electron-density Hessian matrix
!
USE kinds, ONLY: DP
USE constants, ONLY: pi
USE cell_base, ONLY: omega, tpiba, tpiba2
USE fft_base, ONLY: dfftp
USE scf, ONLY: rho
USE gvect, ONLY: g, ngm, nl
USE lsda_mod, ONLY: nspin
IMPLICIT NONE
REAL(DP), INTENT(OUT) :: sl2rho (dfftp%nnr)
REAL(DP), ALLOCATABLE :: grho(:,:), hrho(:,:,:)
INTEGER :: is, i
!
REAL(DP), PARAMETER :: eps = 1.d-14
REAL(DP) :: vl, vu, work(24), hloc(3,3), e(3), v(3,3)
INTEGER :: mo, info, iwork(15), ifail(3)
!
! gradient and hessian of rho
ALLOCATE( grho(3,dfftp%nnr), hrho(3,3,dfftp%nnr) )
! put the total (up+down) charge density in rho%of_r(*,1)
DO is = 2, nspin
rho%of_g(:,1) = rho%of_g(:,1) + rho%of_g(:,is)
rho%of_r(:,1) = rho%of_r(:,1) + rho%of_r(:,is)
ENDDO
! calculate hessian of rho (gradient is discarded)
CALL hessian( dfftp%nnr, rho%of_r(:,1), ngm, g, nl, grho, hrho )
! find eigenvalues of the hessian
DO i = 1, dfftp%nnr
!
IF ( abs(hrho(1,2,i) - hrho(2,1,i)) > eps &
.OR. abs(hrho(1,3,i) - hrho(3,1,i)) > eps &
.OR. abs(hrho(2,3,i) - hrho(3,2,i)) > eps ) THEN
CALL errore('do_sl2rho', 'hessian not symmetric', i)
ENDIF
!
hloc = hrho(:,:,i)
v (:,:) = 0.0_dp
CALL DSYEVX ( 'V', 'I', 'U', 3, hloc, 3, vl, vu, 1, 3, 0.0_dp, mo, e,&
v, 3, work, 24, iwork, ifail, info )
!
IF ( info > 0) THEN
CALL errore('do_sl2rho','failed to diagonlize',info)
ELSEIF (info < 0) THEN
call errore('do_sl2rho','illegal arguments in DSYEVX',-info)
ENDIF
sl2rho(i) = sign(1.d0,e(2))*rho%of_r(i,1)
ENDDO
DEALLOCATE( grho, hrho )
RETURN
END SUBROUTINE do_sl2rho
espresso-5.1/PP/src/partialdos.f90 0000644 0001750 0001750 00000042045 12341372773 015110 0 ustar mba mba !
! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
SUBROUTINE partialdos (Emin, Emax, DeltaE, kresolveddos, filpdos)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE basis, ONLY : natomwfc
USE ions_base, ONLY : ityp, atm
USE klist, ONLY: wk, nkstot, degauss, ngauss, lgauss
USE lsda_mod, ONLY: nspin, isk, current_spin
USE wvfct, ONLY: et, nbnd
USE constants, ONLY: rytoev
!
USE projections
!
IMPLICIT NONE
CHARACTER (len=256) :: filpdos
REAL(DP) :: Emin, Emax, DeltaE
LOGICAL :: kresolveddos
!
CHARACTER (len=33) :: filextension
CHARACTER (len=256):: fileout
CHARACTER (len=1) :: l_label(0:3)=(/'s','p','d','f'/)
!
INTEGER :: ik, ibnd, m, &
c_tab, nwfc, ne, ie_mid, ie_delta, ie, is, nkseff, ikeff
REAL(DP) :: etev, delta, Elw, Eup, wkeff
REAL(DP), ALLOCATABLE :: dostot(:,:,:), pdos(:,:,:,:), pdostot(:,:,:), &
ldos(:,:,:)
REAL(DP), EXTERNAL :: w0gauss
!
!
! find band extrema
!
Elw = et (1, 1)
Eup = et (nbnd, 1)
DO ik = 2, nkstot
Elw = min (Elw, et (1, ik) )
Eup = max (Eup, et (nbnd, ik) )
ENDDO
IF (degauss/=0.d0) THEN
Eup = Eup + 3d0 * degauss
Elw = Elw - 3d0 * degauss
ENDIF
Emin = max (Emin/rytoev, Elw)
Emax = min (Emax/rytoev, Eup)
DeltaE = DeltaE/rytoev
ne = nint ( (Emax - Emin) / DeltaE+0.500001d0)
!
IF (kresolveddos) THEN
IF ( nspin==2 ) THEN
nkseff=nkstot/2
ELSE
nkseff=nkstot
ENDIF
ELSE
nkseff=1
ENDIF
!
ALLOCATE (pdos(0:ne,natomwfc,nspin,nkseff))
ALLOCATE (dostot(0:ne,nspin,nkseff), pdostot(0:ne,nspin,nkseff), ldos(0:ne,nspin,nkseff) )
pdos(:,:,:,:) = 0.d0
dostot(:,:,:) = 0.d0
pdostot(:,:,:)= 0.d0
!
current_spin = 1
ie_delta = 5 * degauss / DeltaE + 1
DO ik = 1,nkstot
!
IF (kresolveddos) THEN
! set equal weight to all k-points
wkeff=1.D0
!
IF (( nspin==2 ).AND.( isk(ik)==2 )) THEN
ikeff=ik-nkstot/2
ELSE
ikeff=ik
ENDIF
ELSE
! use true weights
wkeff=wk(ik)
! contributions from all k-points are summed in pdos(:,:,:,ikeff)
ikeff=1
ENDIF
!
IF ( nspin == 2 ) current_spin = isk ( ik )
DO ibnd = 1, nbnd
etev = et(ibnd,ik)
ie_mid = nint( (etev-Emin)/DeltaE )
DO ie = max(ie_mid-ie_delta, 0), min(ie_mid+ie_delta, ne)
delta = w0gauss((Emin+DeltaE*ie-etev)/degauss,ngauss) &
/ degauss / rytoev
!
! pdos(:,nwfc,ns,ik) = DOS (states/eV) for spin "ns"
! projected over atomic wfc "nwfc"
! for k-point "ik" (or summed over all kp)
!
DO nwfc = 1, natomwfc
pdos(ie,nwfc,current_spin,ikeff) = pdos(ie,nwfc,current_spin,ikeff) + &
wkeff * delta * proj (nwfc, ibnd, ik)
ENDDO
!
! dostot(:,ns,ik) = total DOS (states/eV) for spin "ns"
! for k-point "ik" (or summed over all kp)
!
dostot(ie,current_spin,ikeff) = dostot(ie,current_spin,ikeff) + &
wkeff * delta
ENDDO
ENDDO
ENDDO
!
! pdostot(:,ns,ik) = sum of all projected DOS
!
DO ik=1,nkseff
DO is=1,nspin
DO ie=0,ne
pdostot(ie,is,ik) = sum(pdos(ie,:,is,ik))
ENDDO
ENDDO
ENDDO
DO nwfc = 1, natomwfc
IF (nlmchi(nwfc)%m == 1) THEN
filextension='.pdos_atm#'
! 12345678901
c_tab = 11
IF (nlmchi(nwfc)%na < 10) THEN
WRITE (filextension( c_tab : c_tab ),'(i1)') nlmchi(nwfc)%na
c_tab = c_tab + 1
ELSEIF (nlmchi(nwfc)%na < 100) THEN
WRITE (filextension( c_tab : c_tab+1 ),'(i2)') nlmchi(nwfc)%na
c_tab = c_tab + 2
ELSEIF (nlmchi(nwfc)%na < 1000) THEN
WRITE (filextension( c_tab : c_tab+2 ),'(i3)') nlmchi(nwfc)%na
c_tab = c_tab + 3
ELSEIF (nlmchi(nwfc)%na < 10000) THEN
WRITE (filextension( c_tab : c_tab+3 ),'(i4)') nlmchi(nwfc)%na
c_tab = c_tab + 4
ELSE
CALL errore('partialdos',&
'file extension not supporting so many atoms', nwfc)
ENDIF
WRITE (filextension(c_tab:c_tab+4),'(a1,a)') &
'(',trim(atm(ityp(nlmchi(nwfc)%na)))
c_tab = c_tab + len_trim(atm(ityp(nlmchi(nwfc)%na))) + 1
IF (nlmchi(nwfc)%n >= 10) &
CALL errore('partialdos',&
'file extension not supporting so many atomic wfc', nwfc)
IF (nlmchi(nwfc)%l > 3) &
CALL errore('partialdos',&
'file extension not supporting so many l', nwfc)
WRITE (filextension(c_tab:),'(")_wfc#",i1,"(",a1,")")') &
nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l)
fileout = trim(filpdos)//trim(filextension)
OPEN (4,file=fileout,form='formatted', &
status='unknown')
IF (kresolveddos) THEN
WRITE (4,'("# ik ",$)')
ELSE
WRITE (4,'("#",$)')
ENDIF
IF (nspin == 1) THEN
WRITE (4,'(" E (eV) ldos(E) ",$)')
ELSE
WRITE (4,'(" E (eV) ldosup(E) ldosdw(E)",$)')
ENDIF
DO m=1,2 * nlmchi(nwfc)%l + 1
IF (nspin == 1) THEN
WRITE(4,'(" pdos(E) ",$)')
ELSE
WRITE(4,'(" pdosup(E) ",$)')
WRITE(4,'(" pdosdw(E) ",$)')
ENDIF
ENDDO
WRITE(4,*)
!
! ldos = PDOS summed over m (m=-l:+l)
!
ldos (:,:,:) = 0.d0
DO ik=1,nkseff
DO ie= 0, ne
DO is=1, nspin
DO m=1,2 * nlmchi(nwfc)%l + 1
ldos (ie, is, ik) = ldos (ie, is, ik) + pdos(ie,nwfc+m-1,is,ik)
ENDDO
ENDDO
ENDDO
ENDDO
DO ik=1,nkseff
DO ie= 0, ne
IF (kresolveddos) THEN
WRITE (4,'(i5," ",$)') ik
ENDIF
etev = Emin + ie * DeltaE
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev, &
(ldos(ie,is,ik), is=1,nspin), &
((pdos(ie,nwfc+m-1,is,ik), is=1,nspin), &
m=1,2*nlmchi(nwfc)%l+1)
ENDDO
IF (kresolveddos) WRITE (4,*)
ENDDO
CLOSE (4)
ENDIF
ENDDO
fileout = trim(filpdos)//".pdos_tot"
OPEN (4,file=fileout,form='formatted', status='unknown')
IF (kresolveddos) THEN
WRITE (4,'("# ik ",$)')
ELSE
WRITE (4,'("#",$)')
ENDIF
IF (nspin == 1) THEN
WRITE (4,'(" E (eV) dos(E) pdos(E)")')
ELSE
WRITE (4,'(" E (eV) dosup(E) dosdw(E) pdosup(E) pdosdw(E)")')
ENDIF
DO ik=1,nkseff
DO ie= 0, ne
IF (kresolveddos) THEN
WRITE (4,'(i5," ",$)') ik
ENDIF
etev = Emin + ie * DeltaE
WRITE (4,'(f7.3,4e11.3)') etev*rytoev, (dostot(ie,is,ik), is=1,nspin), &
(pdostot(ie,is,ik), is=1,nspin)
ENDDO
IF (kresolveddos) WRITE (4,*)
ENDDO
CLOSE (4)
DEALLOCATE (ldos, dostot, pdostot)
DEALLOCATE (pdos)
!
DEALLOCATE (nlmchi)
DEALLOCATE (proj)
!
RETURN
END SUBROUTINE partialdos
!
!-----------------------------------------------------------------------
SUBROUTINE partialdos_nc (Emin, Emax, DeltaE, kresolveddos, filpdos)
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE basis, ONLY : natomwfc
USE ions_base, ONLY : ityp, atm
USE klist, ONLY: wk, nkstot, degauss, ngauss, lgauss
USE lsda_mod, ONLY: nspin
USE wvfct, ONLY: et, nbnd
USE constants, ONLY: rytoev
!
USE spin_orb, ONLY: lspinorb
USE projections
!
IMPLICIT NONE
CHARACTER (len=256) :: filpdos
REAL(DP) :: Emin, Emax, DeltaE
LOGICAL :: kresolveddos
!
CHARACTER (len=33) :: filextension
CHARACTER (len=256):: fileout
CHARACTER (len=1) :: l_label(0:3)=(/'s','p','d','f'/)
!
INTEGER :: ik, ibnd, ind, m, &
c_tab, nwfc, ne, ie_mid, ie_delta, ie, is, nkseff, ikeff, nspin0
REAL(DP) :: etev, delta, Elw, Eup, wkeff, fact(2), spinor
REAL(DP), ALLOCATABLE :: dostot(:,:), pdos(:,:,:,:), pdostot(:,:,:), &
ldos(:,:,:)
REAL(DP), EXTERNAL :: w0gauss
!
!
! find band extrema
!
Elw = et (1, 1)
Eup = et (nbnd, 1)
DO ik = 2, nkstot
Elw = min (Elw, et (1, ik) )
Eup = max (Eup, et (nbnd, ik) )
ENDDO
IF (degauss/=0.d0) THEN
Eup = Eup + 3d0 * degauss
Elw = Elw - 3d0 * degauss
ENDIF
Emin = max (Emin/rytoev, Elw)
Emax = min (Emax/rytoev, Eup)
DeltaE = DeltaE/rytoev
ne = nint ( (Emax - Emin) / DeltaE+0.500001d0)
!
IF (lspinorb) THEN
nspin0 = 1
ELSE
nspin0 = 2
ENDIF
!
IF (kresolveddos) THEN
nkseff=nkstot
ELSE
nkseff=1
ENDIF
!
ALLOCATE (pdos(0:ne,natomwfc,nspin0,nkseff))
ALLOCATE (dostot(0:ne,nkseff), pdostot(0:ne,nspin0,nkseff), ldos(0:ne,nspin0,nkseff) )
pdos(:,:,:,:) = 0.d0
dostot(:,:) = 0.d0
pdostot(:,:,:)= 0.d0
ie_delta = 5 * degauss / DeltaE + 1
DO ik = 1,nkstot
!
IF (kresolveddos) THEN
! set equal weight to all k-points
wkeff=1.D0
ikeff=ik
ELSE
wkeff=wk(ik)
! contributions from all k-points are summed in pdos(:,:,:,ikeff)
ikeff=1
ENDIF
!
DO ibnd = 1, nbnd
etev = et(ibnd,ik)
ie_mid = nint( (etev-Emin)/DeltaE )
DO ie = max(ie_mid-ie_delta, 0), min(ie_mid+ie_delta, ne)
delta = w0gauss((Emin+DeltaE*ie-etev)/degauss,ngauss) &
/ degauss / rytoev
!
! pdos(:,nwfc,ns,ik) = DOS (states/eV) for spin "ns"
! projected over atomic wfc "nwfc"
! for k-point "ik" (or summed over all kp)
!
!
! dostot(:,ik) = total DOS (states/eV)
! for k-point "ik" (or summed over all kp)
!
IF (lspinorb) THEN
DO nwfc = 1, natomwfc
pdos(ie,nwfc,1,ikeff) = pdos(ie,nwfc,1,ikeff) + &
wkeff * delta * proj (nwfc, ibnd, ik)
ENDDO
dostot(ie,ikeff) = dostot(ie,ikeff) + wkeff * delta
ELSE
DO nwfc = 1, natomwfc
IF ( nlmchi(nwfc)%ind<=(2* nlmchi(nwfc)%l+1)) THEN
pdos(ie,nwfc,1,ikeff) = pdos(ie,nwfc,1,ikeff) + &
wkeff * delta * proj (nwfc, ibnd, ik)
pdos(ie,nwfc,2,ikeff) = 0.d0
ELSE
pdos(ie,nwfc,1,ikeff) = 0.d0
pdos(ie,nwfc,2,ikeff) = pdos(ie,nwfc,2,ikeff) + &
wkeff * delta * proj (nwfc, ibnd, ik)
ENDIF
ENDDO
dostot(ie,ikeff) = dostot(ie,ikeff) + wkeff * delta
ENDIF
ENDDO
ENDDO
ENDDO
!
! pdostot(:,ns,ik) = sum of all projected DOS
!
DO ik=1,nkseff
DO is=1,nspin0
DO ie=0,ne
pdostot(ie,is,ik) = sum(pdos(ie,:,is,ik))
ENDDO
ENDDO
ENDDO
DO nwfc = 1, natomwfc
IF (nlmchi(nwfc)%ind == 1) THEN
filextension='.pdos_atm#'
! 12345678901
c_tab = 11
IF (nlmchi(nwfc)%na < 10) THEN
WRITE (filextension( c_tab : c_tab ),'(i1)') nlmchi(nwfc)%na
c_tab = c_tab + 1
ELSEIF (nlmchi(nwfc)%na < 100) THEN
WRITE (filextension( c_tab : c_tab+1 ),'(i2)') nlmchi(nwfc)%na
c_tab = c_tab + 2
ELSEIF (nlmchi(nwfc)%na < 1000) THEN
WRITE (filextension( c_tab : c_tab+2 ),'(i3)') nlmchi(nwfc)%na
c_tab = c_tab + 3
ELSEIF (nlmchi(nwfc)%na < 10000) THEN
WRITE (filextension( c_tab : c_tab+3 ),'(i4)') nlmchi(nwfc)%na
c_tab = c_tab + 4
ELSE
CALL errore('partialdos_nc',&
'file extension not supporting so many atoms', nwfc)
ENDIF
WRITE (filextension(c_tab:c_tab+4),'(a1,a)') &
'(',trim(atm(ityp(nlmchi(nwfc)%na)))
c_tab = c_tab + len_trim(atm(ityp(nlmchi(nwfc)%na))) + 1
IF (nlmchi(nwfc)%n >= 10) &
CALL errore('partialdos_nc',&
'file extension not supporting so many atomic wfc', nwfc)
IF (nlmchi(nwfc)%l > 3) &
CALL errore('partialdos_nc',&
'file extension not supporting so many l', nwfc)
IF (lspinorb) THEN
WRITE (filextension(c_tab:),'(")_wfc#",i1,"(",a1,"_j",f3.1,")")') &
nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l),nlmchi(nwfc)%jj
ELSE
WRITE (filextension(c_tab:),'(")_wfc#",i1,"(",a1,")")') &
nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l)
ENDIF
fileout = trim(filpdos)//trim(filextension)
OPEN (4,file=fileout,form='formatted', &
status='unknown')
IF (kresolveddos) THEN
WRITE (4,'("# ik ",$)')
ELSE
WRITE (4,'("#",$)')
ENDIF
IF (nspin0 == 1) THEN
WRITE (4,'(" E(eV) ldos(E) ",$)')
ELSE
WRITE (4,'(" E(eV) ldosup(E) ldosdw(E)",$)')
ENDIF
IF (lspinorb) THEN
ind = 0
DO m = -nlmchi(nwfc)%l-1, nlmchi(nwfc)%l
fact(1) = spinor(nlmchi(nwfc)%l,nlmchi(nwfc)%jj,m,1)
fact(2) = spinor(nlmchi(nwfc)%l,nlmchi(nwfc)%jj,m,2)
IF (abs(fact(1))>1.d-8.or.abs(fact(2))>1.d-8) THEN
ind = ind + 1
WRITE(4,'("pdos(E)_",i1," ",$)') ind
ENDIF
ENDDO
ELSE
DO ind=1,2 * nlmchi(nwfc)%l + 1
WRITE(4,'(" pdosup(E) ",$)')
WRITE(4,'(" pdosdw(E) ",$)')
ENDDO
ENDIF
WRITE(4,*)
!
! ldos = PDOS summed over m (m=-l:+l)
!
ldos (:,:,:) = 0.d0
IF (lspinorb) THEN
DO ik=1,nkseff
DO ie= 0, ne
IF (abs(nlmchi(nwfc)%jj-nlmchi(nwfc)%l-0.5d0)<1.d-8) THEN
DO ind = 1, 2 * nlmchi(nwfc)%l + 2
ldos (ie, 1, ik) = ldos (ie, 1, ik) + pdos(ie,nwfc+ind-1,1,ik)
ENDDO
ELSEIF (abs(nlmchi(nwfc)%jj-nlmchi(nwfc)%l+0.5d0)<1.d-8) THEN
DO ind = 1, 2 * nlmchi(nwfc)%l
ldos (ie, 1, ik) = ldos (ie, 1, ik) + pdos(ie,nwfc+ind-1,1,ik)
ENDDO
ENDIF
ENDDO
ENDDO
DO ik=1,nkseff
DO ie= 0, ne
IF (kresolveddos) THEN
WRITE (4,'(i5," ",$)') ik
ENDIF
etev = Emin + ie * DeltaE
IF (abs(nlmchi(nwfc)%jj-nlmchi(nwfc)%l-0.5d0)<1.d-8) THEN
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev, ldos(ie,1,ik), &
(pdos(ie,nwfc+ind-1,1,ik), ind=1,2*nlmchi(nwfc)%l+2)
ELSEIF (abs(nlmchi(nwfc)%jj-nlmchi(nwfc)%l+0.5d0)<1.d-8) THEN
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev, ldos(ie,1,ik), &
(pdos(ie,nwfc+ind-1,1,ik), ind=1,2*nlmchi(nwfc)%l)
ENDIF
ENDDO
IF (kresolveddos) WRITE (4,*)
ENDDO
ELSE
DO ik=1,nkseff
DO ie= 0, ne
DO is=1, nspin0
DO ind=1,4 * nlmchi(nwfc)%l + 2
ldos (ie, is, ik) = ldos (ie, is, ik) + pdos(ie,nwfc+ind-1,is, ik)
ENDDO
ENDDO
ENDDO
ENDDO
DO ik=1,nkseff
DO ie= 0, ne
IF (kresolveddos) THEN
WRITE (4,'(i5," ",$)') ik
ENDIF
etev = Emin + ie * DeltaE
WRITE (4,'(f7.3,2e11.3,14e11.3)') etev*rytoev, &
(ldos(ie,is,ik), is=1,nspin0), &
((pdos(ie,nwfc+ind-1+(is-1)*(2*nlmchi(nwfc)%l+1),is,ik), is=1,nspin0), &
ind=1,2*nlmchi(nwfc)%l+1)
ENDDO
IF (kresolveddos) WRITE (4,*)
ENDDO
ENDIF
CLOSE (4)
ENDIF
ENDDO
fileout = trim(filpdos)//".pdos_tot"
OPEN (4,file=fileout,form='formatted', status='unknown')
IF (kresolveddos) THEN
WRITE (4,'("# ik ",$)')
ELSE
WRITE (4,'("#",$)')
ENDIF
IF (nspin0 == 1) THEN
WRITE (4,'(" E (eV) dos(E) pdos(E)")')
ELSE
WRITE (4,'(" E (eV) dos(E) pdosup(E) pdosdw(E)")')
ENDIF
DO ik=1,nkseff
DO ie= 0, ne
IF (kresolveddos) THEN
WRITE (4,'(i5," ",$)') ik
ENDIF
etev = Emin + ie * DeltaE
WRITE (4,'(f7.3,4e11.3)') etev*rytoev, dostot(ie,ik), &
(pdostot(ie,is,ik), is=1,nspin0)
ENDDO
IF (kresolveddos) WRITE (4,*)
ENDDO
CLOSE (4)
DEALLOCATE (ldos, dostot, pdostot)
DEALLOCATE (pdos)
!
DEALLOCATE (nlmchi)
DEALLOCATE (proj)
!
RETURN
END SUBROUTINE partialdos_nc
espresso-5.1/PP/src/cft.f90 0000644 0001750 0001750 00000033356 12341372773 013527 0 ustar mba mba !
! (C) Copyright CERN except where explicitly stated otherwise.
! Permission to use and/or redistribute this work is granted
! under the terms of the GNU General Public License, The software
! and documentation made available under the terms of this license
! are provided with no warranty.
!
! Slightly modified version of routine D702 of CERN lib
!
!----------------------------------------------------------------------
SUBROUTINE cft (a, b, ntot, n, nspan, isn)
!----------------------------------------------------------------------
!
! multivariate complex fourier transform, computed in place
! using mixed-radix fast fourier transform algorithm.
! by R. C. Singleton, Stanford Research Institute, oct. 1968
! arrays a and b originally hold the real and imaginary
! components of the data, and return the real and
! imaginary components of the resulting fourier coefficients.
! multivariate data is indexed according to the fortran
! array element successor function, without limit
! on the number of implied multiple subscripts.
! the subroutine is called once for each variate.
! the calls for a multivariate transform may be in any order.
! ntot is the total number of complex data values.
! n is the dimension of the current variable.
! nspan/n is the spacing of consucutive data values
! while indexing the current variable.
! the sign of isn determines the sign of the complex
! exponential, and the magnitude of isn is normally one.
!
! for a single-variate transform,
! ntot = n = nspan = (number of complex data values), f.g.
! call cft(a,b,n,n,n,1)
!
! a tri-variate transform with a(n1,n2,n3), b(n1,n2,n3)
! is computed by
! call cft(a,b,n1*n2*n3,n1,n1,1)
! call cft(a,b,n1*n2*n3,n2,n1*n2,1)
! call cft(a,b,n1*n2*n3,n3,n1*n2*n3,1)
!
! the data may alternatively be stored in a single complex
! array a, then the magnitude of isn changed to two to
! give the correct indexing increment and the second parameter
! used to pass the initial address for the sequence of
! imaginary values, e.g.
!
! real s(2)
! equivalence (a,s)
! ....
! ....
! call cft(a,s(2),ntot,n,nspan,2)
!
! arrays at(maxf), ck(maxf), bt(maxf), sk(maxf), and np(maxp)
! are used for temporary storage. if the available storage
! is insufficient, the program is terminated by a stop.
! maxf must be .ge. the maximum prime factor of n.
! maxp must be .gt. the number of prime factors of n.
! in addition, if the square-free portion k cf n has two or
! more prime factors, then maxp must be .ge. k-1.
! array storage in nfac for a maximum of 11 factors of n.
! if n has more than one square-free factor, the product of the
! square-free factors must be .le. 210
!
USE kinds
IMPLICIT real(DP)(a - h, o - z)
DIMENSION a ( * ), b ( * )
DIMENSION nfac (11), np (209)
! array storage for maximum prime factor of 23
DIMENSION at (23), ck (23), bt (23), sk (23)
EQUIVALENCE (i, ii)
! the following two constants should agree with the array dimension
maxf = 23
maxp = 209
IF (n<2) RETURN
inc = isn
! the following constants are rad = 2.*pi , s72 = sin(0.4*pi) ,
! c72 = cos(0.4*pi) and s120 = sqrt(0.75)
rad = 6.2831853071796d0
s72 = 0.95105651629515d0
c72 = 0.30901699437495d0
s120 = 0.86602540378444d0
IF (isn>=0) GOTO 10
s72 = - s72
s120 = - s120
rad = - rad
inc = - inc
10 nt = inc * ntot
ks = inc * nspan
kspan = ks
nn = nt - inc
jc = ks / n
radf = rad * dble (jc) * 0.5d0
i = 0
jf = 0
! determine the factors of n
m = 0
k = n
GOTO 20
15 m = m + 1
nfac (m) = 4
k = k / 16
20 IF (k - (k / 16) * 16==0) GOTO 15
j = 3
jj = 9
GOTO 30
25 m = m + 1
nfac (m) = j
k = k / jj
30 IF (mod (k, jj) ==0) GOTO 25
j = j + 2
jj = j**2
IF (jj<=k) GOTO 30
IF (k>4) GOTO 40
kt = m
nfac (m + 1) = k
IF (k/=1) m = m + 1
GOTO 80
40 IF (k - (k / 4) * 4/=0) GOTO 50
m = m + 1
nfac (m) = 2
k = k / 4
50 kt = m
j = 2
60 IF (mod (k, j) /=0) GOTO 70
m = m + 1
nfac (m) = j
k = k / j
70 j = ( (j + 1) / 2) * 2 + 1
IF (j<=k) GOTO 60
80 IF (kt==0) GOTO 100
j = kt
90 m = m + 1
nfac (m) = nfac (j)
j = j - 1
IF (j/=0) GOTO 90
! compute fourier transform
100 sd = radf / dble (kspan)
cd = 2.0d0 * sin (sd) **2
sd = sin (sd+sd)
kk = 1
i = i + 1
IF (nfac (i) /=2) GOTO 400
! transform for factor of 2 (including rotation factor)
kspan = kspan / 2
k1 = kspan + 2
210 k2 = kk + kspan
ak = a (k2)
bk = b (k2)
a (k2) = a (kk) - ak
b (k2) = b (kk) - bk
a (kk) = a (kk) + ak
b (kk) = b (kk) + bk
kk = k2 + kspan
IF (kk<=nn) GOTO 210
kk = kk - nn
IF (kk<=jc) GOTO 210
IF (kk>kspan) GOTO 800
220 c1 = 1.0d0 - cd
s1 = sd
230 k2 = kk + kspan
ak = a (kk) - a (k2)
bk = b (kk) - b (k2)
a (kk) = a (kk) + a (k2)
b (kk) = b (kk) + b (k2)
a (k2) = c1 * ak - s1 * bk
b (k2) = s1 * ak + c1 * bk
kk = k2 + kspan
IF (kkk2) GOTO 230
ak = c1 - (cd * c1 + sd * s1)
s1 = (sd * c1 - cd * s1) + s1
! the following three statements compensate for truncation
! error. if rounded arithmetic is used, they may be deleted.
c1 = 0.5d0 / (ak**2 + s1**2) + 0.5d0
s1 = c1 * s1
c1 = c1 * ak
! next statement should be deleted if non-rounded arithmetic is use
! c1=ak
kk = kk + jc
IF (kkmaxf) GOTO 998
ck (jf) = 1.0d0
sk (jf) = 0.0d0
j = 1
630 ck (j) = ck (k) * c1 + sk (k) * s1
sk (j) = ck (k) * s1 - sk (k) * c1
k = k - 1
ck (k) = ck (j)
sk (k) = - sk (j)
j = j + 1
IF (jjf) jj = jj - jf
IF (knp (j) ) GOTO 830
j = 1
840 IF (kknp (j) ) GOTO 870
j = 1
880 IF (kk=m) RETURN
kspnn = np (kt + 1)
! permutation for square-free factors of n
j = m - kt
nfac (j + 1) = 1
900 nfac (j) = nfac (j) * nfac (j + 1)
j = j - 1
IF (j/=kt) GOTO 900
kt = kt + 1
nn = nfac (kt) - 1
IF (nn>maxp) GOTO 998
jj = 0
j = 0
GOTO 906
902 jj = jj - k2
k2 = kk
k = k + 1
kk = nfac (k)
904 jj = kk + jj
IF (jj>=k2) GOTO 902
np (j) = jj
906 k2 = nfac (kt)
k = kt + 1
kk = nfac (k)
j = j + 1
IF (j<=nn) GOTO 904
! determine the permutation cycles of length greater than 1
j = 0
GOTO 914
910 k = kk
kk = np (k)
np (k) = - kk
IF (kk/=j) GOTO 910
k3 = kk
914 j = j + 1
kk = np (j)
IF (kk<0) GOTO 914
IF (kk/=j) GOTO 910
np (j) = - j
IF (j/=nn) GOTO 914
maxf = inc * maxf
! reorder a and b, following the permutation cycles
GOTO 950
924 j = j - 1
IF (np (j) <0) GOTO 924
jj = jc
926 kspan = jj
IF (jj>maxf) kspan = maxf
jj = jj - kspan
k = np (j)
kk = jc * k + ii + jj
k1 = kk + kspan
k2 = 0
928 k2 = k2 + 1
at (k2) = a (k1)
bt (k2) = b (k1)
k1 = k1 - inc
IF (k1/=kk) GOTO 928
932 k1 = kk + kspan
k2 = k1 - jc * (k + np (k) )
k = - np (k)
936 a (k1) = a (k2)
b (k1) = b (k2)
k1 = k1 - inc
k2 = k2 - inc
IF (k1/=kk) GOTO 936
kk = k2
IF (k/=j) GOTO 932
k1 = kk + kspan
k2 = 0
940 k2 = k2 + 1
a (k1) = at (k2)
b (k1) = bt (k2)
k1 = k1 - inc
IF (k1/=kk) GOTO 940
IF (jj/=0) GOTO 926
IF (j/=1) GOTO 924
950 j = k3 + 1
nt = nt - kspnn
ii = nt - inc + 1
IF (nt>=0) GOTO 924
RETURN
! error finish, insufficient array storage
998 isn = 0
! print 999
PRINT*,'Array bounds exceeded within subroutine cft'
STOP
!999 format(44h0array bounds exceeded within subroutine cft)
END SUBROUTINE cft
espresso-5.1/PP/src/do_initial_state.f90 0000644 0001750 0001750 00000015533 12341372773 016263 0 ustar mba mba !
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
SUBROUTINE do_initial_state (excite)
!----------------------------------------------------------------------
!
! This routine is a driver routine which computes the initial state
! contribution to the core level shift.
!
! contains five parts which are computed by different routines:
! a) add_shift_lc, contribution due to the local potential
! b) add_shift_cc, contribution due to NLCC
! c) add_shift_us , contribution due to the non-local potential
! d) add_shift_ew, contribution due to the electrostatic ewald term
!
!
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE cell_base, ONLY : at, bg, alat, omega
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, zv
USE gvect, ONLY : ngm, gstart, ngl, nl, igtongl, g, gg, gcutm, eigts1, eigts2, eigts3
USE fft_base, ONLY : dfftp
USE lsda_mod, ONLY : nspin
USE symme, ONLY : symscalar
USE vlocal, ONLY : strf, vloc
USE scf, ONLY : rho
USE ldaU, ONLY : lda_plus_u
USE extfield, ONLY : tefield, forcefield
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : nh
USE klist, ONLY : nks, xk
USE wvfct, ONLY : npw, npwx, igk
USE ener, ONLY : ef
USE parameters, ONLY : ntypx
USE control_flags, ONLY: gamma_only
USE DFUNCT, ONLY : newd
USE constants, ONLY : rytoev
!
IMPLICIT NONE
!
INTEGER :: excite(ntypx)
INTEGER, ALLOCATABLE :: ityp_gs(:), ityp_excited(:)
REAL(DP), ALLOCATABLE :: shift(:), &
shift_ef (:), &
shift_nl (:), &
shift_lc (:), &
shift_cc (:), &
shift_ion (:), &
shift_hub(:), &
delta_zv(:)
!
! nonlocal, local, core-correction, ewald, and scf correction terms
!
INTEGER :: ipol, na, nt, ik
! counter on polarization
! counter on atoms
LOGICAL :: first
!
CALL start_clock( 'do_shift' )
!
ALLOCATE( shift(nat), shift_ef(nat), shift_nl(nat), shift_lc(nat), &
shift_cc(nat), shift_hub(nat), shift_ion(nat), delta_zv(ntyp) )
ALLOCATE ( ityp_gs(nat), ityp_excited(nat) )
ityp_gs(:) = ityp(:)
DO nt =1,ntyp
IF (excite(nt)<0 .or. excite(nt)>ntyp) &
CALL errore ('do_initial_state', ' wrong excite value ', nt )
ENDDO
DO nt=ntyp+1, ntypx
IF (excite(nt)/=0 ) &
CALL errore ('do_initial_state', ' cannot exicte nt>ntyp ', nt )
ENDDO
ityp_gs(:) = ityp(:)
ityp_excited(:) = ityp(:)
DO na=1,nat
IF (excite(ityp(na))/=0) ityp_excited (na) = excite(ityp(na))
ENDDO
delta_zv(:) = 0.d0
DO nt=1,ntyp
IF (excite(nt)/=0) delta_zv(nt) = zv(excite(nt)) - zv(nt)
ENDDO
!
shift_ef(:) = 0.D0
shift_nl(:) = 0.D0
shift_lc(:) = 0.D0
shift_cc(:) = 0.D0
shift_hub(:) = 0.D0
shift_ion(:) = 0.D0
!
WRITE( stdout, '(/,5x,"INITIAL STATE CONTRIBUTION TO", &
& /,5x,"CORE LEVEL SHIFT ON ATOMS:", / )')
DO na=1,nat
shift_ef(na) = ef * delta_zv(ityp(na))
ENDDO
first = .true.
10 CONTINUE
!
! ... The nonlocal contribution is computed here
!
CALL add_shift_us( shift_nl )
!
! ... The local contribution
!
CALL add_shift_lc( nat, tau, ityp, alat, omega, ngm, ngl, igtongl, &
dfftp%nnr, g, rho%of_r, nl, nspin, &
gstart, gamma_only, vloc, shift_lc )
!
! ... The NLCC contribution
!
CALL add_shift_cc( shift_cc )
!
! ... The Hubbard contribution
!
IF ( lda_plus_u ) CALL errore('do_initial_state','LDA+U not implemented',1)
!
! change atomic type and recompute needed quantities
!
IF ( first ) THEN
ityp(:) = ityp_excited(:)
CALL newd()
nkb = 0
DO na = 1, nat
nkb = nkb + nh (ityp(na))
ENDDO
DEALLOCATE(vkb)
IF(nkb>0) ALLOCATE(vkb(npwx,nkb))
IF ( nks == 1 ) THEN
ik = 1
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
ENDIF
shift_nl = - shift_nl
shift_lc = - shift_lc
shift_cc = - shift_cc
shift_hub= - shift_hub
first = .false.
GOTO 10
ELSE
ityp(:) = ityp_gs(:)
CALL newd()
nkb = 0
DO na = 1, nat
nkb = nkb + nh (ityp(na))
ENDDO
DEALLOCATE(vkb)
IF(nkb>0) ALLOCATE(vkb(npwx,nkb))
IF ( nks == 1 ) THEN
ik = 1
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
ENDIF
ENDIF
!
! ... The ionic contribution is computed here
!
! call infomsg ('do_initial_state',' EWALD term is still missing')
CALL do_shift_ew (alat, nat, ntyp, ityp, zv, delta_zv, at, bg, tau, &
omega, g, gg, ngm, gcutm, gstart, gamma_only, shift_ion)
!
! ... here we sum all the contributions and compute the total force acting
! ... on the crstal
!
DO na = 1, nat
shift(na) = shift_ef(na) + &
shift_nl(na) + &
shift_ion(na) + &
shift_lc(na) + &
shift_cc(na) + &
shift_hub(na)
ENDDO
!
! ... resymmetrize (should not be needed, but ...)
!
CALL symscalar( nat, shift )
!
! ... write on output the initial state core level shifts
!
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift(na), shift(na)*rytoev
ENDDO
WRITE (stdout,*)
#define DEBUG
#ifdef DEBUG
WRITE( stdout, '(5x,"The FERMI ENERGY contribution to shift")')
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift_ef(na), shift_ef(na)*rytoev
ENDDO
WRITE( stdout, '(5x,"The NON LOCAL contribution to shift")')
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift_nl(na), shift_nl(na)*rytoev
ENDDO
WRITE( stdout, '(5x,"The LOCAL contribution to shift")')
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift_lc(na), shift_lc(na)*rytoev
ENDDO
WRITE( stdout, '(5x,"The IONIC contribution to shift")')
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift_ion(na), shift_ion(na)*rytoev
ENDDO
WRITE( stdout, '(5x,"The CC contribution to shift")')
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift_cc(na), shift_cc(na)*rytoev
ENDDO
WRITE( stdout, '(5x,"The Hubbard contribution to shift")')
DO na = 1, nat
WRITE( stdout, 9035) na, ityp(na), shift_hub(na), shift_hub(na)*rytoev
ENDDO
#endif
!
DEALLOCATE( shift_ef, shift_nl, shift_lc, shift_cc, shift_hub, &
shift_ion, delta_zv )
DEALLOCATE (ityp_gs, ityp_excited)
!
CALL stop_clock( 'do_shift' )
!
RETURN
!
9035 FORMAT(5X,'atom ',I3,' type ',I2,' shift =',F13.6,' Ry, =',F13.5,' eV')
!
END SUBROUTINE do_initial_state
espresso-5.1/PP/src/dosg.f90 0000644 0001750 0001750 00000002316 12341372773 013677 0 ustar mba mba !
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!--------------------------------------------------------------------
SUBROUTINE dos_g (et, nspin, nbnd, nks, wk, Degauss, ngauss, E, dosg)
!--------------------------------------------------------------------
!
USE kinds, ONLY : DP
IMPLICIT NONE
INTEGER :: nspin, nks, nbnd, ngauss
real(DP) :: wk (nks), et (nbnd, nks), Degauss, E, dosg (2)
real(DP) :: w0gauss
INTEGER :: n, ns, nk0, nk, ik
INTEGER :: nspin0
EXTERNAL w0gauss
!
IF (nspin == 1 .or. nspin == 4) THEN
nk = nks
ELSE
nk = nks / 2
ENDIF
nspin0=nspin
IF (nspin==4) nspin0=1
!
DO ns = 1, nspin0
IF (ns==1) THEN
nk0 = 1
ELSE
nk0 = nks / 2 + 1
ENDIF
dosg (ns) = 0.0d0
DO ik = nk0, nk0 + nk-1
DO n = 1, nbnd
dosg (ns) = dosg (ns) + wk (ik) * w0gauss ( (E-et (n, ik) ) &
/ Degauss, ngauss)
ENDDO
ENDDO
!
dosg (ns) = dosg (ns) / Degauss
!
ENDDO
!
RETURN
END SUBROUTINE dos_g
espresso-5.1/PP/src/paw_postproc.f90 0000644 0001750 0001750 00000014245 12341372773 015467 0 ustar mba mba MODULE paw_postproc
USE kinds, ONLY : DP
USE paw_variables, ONLY : paw_info
IMPLICIT NONE
PUBLIC :: PAW_make_ae_charge
PRIVATE
CONTAINS
SUBROUTINE PAW_make_ae_charge(rho)
USE paw_onecenter, ONLY : paw_rho_lm
USE atom, ONLY : g => rgrid
USE ions_base, ONLY : nat, ityp, tau
USE lsda_mod, ONLY : nspin
USE uspp_param, ONLY : nh, nhm, upf
USE scf, ONLY : scf_type
USE fft_base, ONLY : dfftp
USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat
TYPE(scf_type), INTENT(inout) :: rho
TYPE(paw_info) :: i ! minimal info on atoms
INTEGER :: ipol ! counter on x,y,z
INTEGER :: ir ! counter on grid point
INTEGER :: is ! spin index
INTEGER :: lm ! counters on angmom and radial grid
INTEGER :: j,k,l, idx, idx0
INTEGER :: ia
REAL(DP),ALLOCATABLE :: wsp_lm(:,:,:), ylm_posi(:,:), d1y(:), d2y(:)
REAL(DP),ALLOCATABLE :: rho_lm(:,:,:), rho_lm_ae(:,:,:), rho_lm_ps(:,:,:)
REAL(DP) :: posi(3), first, second
REAL(DP) :: inv_nr1, inv_nr2, inv_nr3, distsq
! Some initialization
!
inv_nr1 = 1.D0 / dble( dfftp%nr1 )
inv_nr2 = 1.D0 / dble( dfftp%nr2 )
inv_nr3 = 1.D0 / dble( dfftp%nr3 )
!
! I cannot parallelize on atoms, because it is already parallelized
! on charge slabs
!
atoms: DO ia = 1, nat
!
i%a = ia ! atom's index
i%t = ityp(ia) ! type of atom ia
i%m = g(i%t)%mesh ! radial mesh size for atom i%t
i%b = upf(i%t)%nbeta ! number of beta functions for i%t
i%l = upf(i%t)%lmax_rho+1 ! max ang.mom. in augmentation for ia
!
ifpaw: IF (upf(i%t)%tpawp) THEN
!
! Arrays are allocated inside the cycle to allow reduced
! memory usage as different atoms have different meshes
ALLOCATE(rho_lm_ae(i%m,i%l**2,nspin), &
rho_lm_ps(i%m,i%l**2,nspin) )
ALLOCATE(rho_lm(i%m,i%l**2,nspin), &
ylm_posi(1,i%l**2), &
wsp_lm(i%m, i%l**2,nspin) )
!
! Compute rho spherical harmonics expansion from becsum and pfunc
CALL PAW_rho_lm(i, rho%bec, upf(i%t)%paw%pfunc, rho_lm_ae)
CALL PAW_rho_lm(i, rho%bec, upf(i%t)%paw%ptfunc, rho_lm_ps, &
upf(i%t)%qfuncl)
!
DO is=1,nspin
DO lm = 1,i%l**2
DO ir = 1, i%m
rho_lm(ir,lm,is) = ( rho_lm_ae(ir,lm,is) - &
rho_lm_ps(ir,lm,is) ) * g(i%t)%rm2(ir)
ENDDO
ENDDO
!
! add core charge
!
!DO ir = 1, i%m
! rho_lm(ir,1,is) = rho_lm(ir,1,is) + &
! upf(i%t)%paw%ae_rho_atc(ir) / nspin
!ENDDO
ENDDO
! deallocate asap
DEALLOCATE(rho_lm_ae, rho_lm_ps)
!
ALLOCATE( d1y(upf(i%t)%kkbeta), d2y(upf(i%t )%kkbeta) )
DO is = 1,nspin
DO lm = 1, i%l**2
CALL radial_gradient(rho_lm(1:upf(i%t)%kkbeta,lm,is), d1y, &
g(i%t)%r, upf(i%t)%kkbeta, 1)
CALL radial_gradient(d1y, d2y, g(i%t)%r, upf(i%t)%kkbeta, 1)
!
first = d1y(1) ! first derivative in first point
second = d2y(1) ! second derivative in first point
! prepare interpolation
CALL spline( g(i%t)%r(:), rho_lm(:,lm,is), first, second, &
wsp_lm(:,lm,is) )
ENDDO
ENDDO
DEALLOCATE(d1y, d2y)
!
#if defined (__MPI)
idx0 = dfftp%nr1x* dfftp%nr2x * dfftp%ipp(me_pool+1)
#else
idx0 = 0
#endif
rsp_point : DO ir = 1, dfftp%nr1x*dfftp%nr2x * dfftp%npl
!
! three dimensional indices (i,j,k)
idx = idx0 + ir - 1
k = idx / ( dfftp%nr1x* dfftp%nr2x)
idx = idx - ( dfftp%nr1x* dfftp%nr2x)*k
j = idx / dfftp%nr1x
idx = idx - dfftp%nr1x*j
l = idx
!
! ... do not include points outside the physical range!
IF ( l >= dfftp%nr1 .or. j >= dfftp%nr2 .or. k >= dfftp%nr3 ) CYCLE rsp_point
!
DO ipol = 1, 3
posi(ipol) = dble( l )*inv_nr1*at(ipol,1) + &
dble( j )*inv_nr2*at(ipol,2) + &
dble( k )*inv_nr3*at(ipol,3)
ENDDO
!
! find the distance of real-space grid's point ir w.r.t
! closer periodic image of atom ia
!
posi(:) = posi(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi, bg, -1 )
posi(:) = posi(:) - anint( posi(:) )
CALL cryst_to_cart( 1, posi, at, 1 )
!
posi(:) = posi(:) * alat
distsq = posi(1)**2 + posi(2)**2 + posi(3)**2
! don't consider points too far from the atom:
IF ( distsq > g(i%t)%r2(upf(i%t)%kkbeta) ) &
CYCLE rsp_point
!
! generate the atomic charge on point posi(:), which means
! sum over l and m components rho_lm_ae-rho_lm_ps
! interpolate the radial function at distance |posi(:)|
!
! prepare spherical harmonics
CALL ylmr2( i%l**2, 1, posi, distsq, ylm_posi )
DO is = 1,nspin
DO lm = 1, i%l**2
! do interpolation
rho%of_r(ir,is)= rho%of_r(ir,is) + ylm_posi(1,lm) &
* splint(g(i%t)%r(:) , rho_lm(:,lm,is), &
wsp_lm(:,lm,is), sqrt(distsq) )
ENDDO
ENDDO
ENDDO rsp_point
!
DEALLOCATE(rho_lm, ylm_posi, wsp_lm)
!
ENDIF ifpaw
ENDDO atoms
END SUBROUTINE PAW_make_ae_charge
END MODULE paw_postproc
espresso-5.1/PP/src/wannier_umatrix_subroutines.f90 0000644 0001750 0001750 00000016150 12341372773 020622 0 ustar mba mba ! Copyright (C) 2006-2008 Dmitry Korotin dmitry@korotin.name
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
SUBROUTINE mk_u(l,mmax,uvalue,jvalue,u2)
IMPLICIT NONE
! Passed variables
DOUBLE PRECISION uvalue,jvalue
INTEGER mmax,l
!Local variables
DOUBLE PRECISION rcl(4),xu,xj,u(7,7,7,7),u2(10,10),tmp
INTEGER i,j
LOGICAL sw2
! calculate F^0 .... F^3
CALL rcl_init(l,uvalue,jvalue,rcl)
xu = rcl(1)
xj = 0.d0
IF(l==1) xj = rcl(2)/5.d0
IF(l==2) xj = (rcl(2)+rcl(3))/14.d0
IF(l==3) xj = (4.d0*rcl(2)/15.d0+2.d0*rcl(3)/11.d0+100.d0*rcl(4)/429.d0 )/6.d0
! Produce 4index Coulomb interaction matrix
CALL u4ind(u,rcl,l)
DO i = 1, mmax
DO j = 1, mmax
u2(i,j) = u(i,j,i,j) -u(i,j,j,i)
u2(i+mmax,j+mmax) = u(i,j,i,j) -u(i,j,j,i)
u2(i,j+mmax) = u(i,j,i,j)
u2(i+mmax,j) = u(j,i,j,i)
ENDDO
ENDDO
END SUBROUTINE mk_u
SUBROUTINE u4ind(u,rcl,l)
!----> calculation of coulomb integrals
IMPLICIT NONE
! Passed variables
INTEGER l
DOUBLE PRECISION u(7,7,7,7),rcl(4)
! Local variables
INTEGER mmax,k,k2p1,ms1,ms2,ms3,ms4,j,ms5,ms6,ms7,ms8
DOUBLE PRECISION cgk,cgk0,cgk1,cgk2,uc(7,7,7,7), &
xk,xm1,xm2,xm3,xm,xm4,xl, &
yor(7,7),yoi(7,7)
DOUBLE COMPLEX am1,am2,am3,am4,amz
DATA amz/(0.d0,0.d0)/
LOGICAL sw3
EXTERNAL cgk
INTRINSIC dfloat
mmax=2*l+1
xl=dfloat(l)
CALL dinit(uc,7*7*7*7)
DO k = 0, 2*l, 2
k2p1 = k/2 + 1
xk = dfloat(k)
cgk0 = cgk(xl,0.d0,xk,0.d0,xl,0.d0)
DO ms1 = 1,mmax
xm1 = dfloat(ms1-l-1)
DO ms2 = 1,mmax
xm2 = dfloat(ms2-l-1)
DO ms3 = 1,mmax
xm3 = dfloat(ms3-l-1)
xm = xm1 - xm3
DO ms4 = 1,mmax
IF ((ms1+ms2-ms3-ms4)/=0) CYCLE
xm4 = dfloat(ms4-l-1)
cgk1 = cgk(xl,xm3,xk,xm,xl,xm1)
cgk2 = cgk(xl,xm2,xk,xm,xl,xm4)
uc(ms1,ms2,ms3,ms4) = uc(ms1,ms2,ms3,ms4) + &
rcl(k2p1)*cgk0*cgk0*cgk1*cgk2
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
CALL dinit(u,7*7*7*7)
DO ms1 = 1,mmax
DO ms2 = 1,mmax
DO ms3 = 1,mmax
DO ms4 = 1,mmax
u(ms1,ms2,ms3,ms4) = uc(ms1,ms2,ms3,ms4)
ENDDO
ENDDO
ENDDO
ENDDO
CALL ctormt(yor,yoi,l)
CALL dinit(u,7*7*7*7)
DO ms1=1,mmax
DO ms2=1,mmax
DO ms3=1,mmax
DO ms4=1,mmax
DO ms5=1,mmax
am1 = dcmplx(yor(ms1,ms5),-yoi(ms1,ms5))
IF (am1==amz) CYCLE
DO ms6=1,mmax
am2 = dcmplx(yor(ms2,ms6),-yoi(ms2,ms6))
IF (am2==amz) CYCLE
DO ms7=1,mmax
am3 = dcmplx(yor(ms3,ms7),yoi(ms3,ms7))
IF (am3==amz) CYCLE
DO ms8=1,mmax
am4 = dcmplx(yor(ms4,ms8),yoi(ms4,ms8))
IF (am4==amz) CYCLE
u(ms1,ms2,ms3,ms4) = u(ms1,ms2,ms3,ms4) &
+ am1*am2*am3*am4*uc(ms5,ms6,ms7,ms8)
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
ENDDO
333 FORMAT(30f8.4)
END SUBROUTINE u4ind
DOUBLE PRECISION FUNCTION cgk(a,al,b,be,c,ga)
IMPLICIT NONE
! Passed variables
DOUBLE PRECISION a,al,b,be,c,ga
! Local variables
INTEGER z,zmin,zmax,i1,i2,i3,i4,i5,i6,i7,i8,i9,i10,i11,i12,i13
DOUBLE PRECISION fa(0:20)
DATA fa/1.d0, 1.d0, 2.d0, 6.d0, 24.d0, 12.d1, 72.d1, 504.d1, &
4032.d1, 36288.d1, 36288.d2, 399168.d2, 4790016.d2, &
62270208.d2, 871782912.d2, 1307674368.d3, 20922789888.d3, &
355687428096.d3, 6402373705728.d3, 121645100408832.d3, &
243290200817664.d4/
INTRINSIC idint,max0,min0,dsqrt
i1=0
i2=idint(a+b-c)
i3=idint(a-al)
i4=idint(b+be)
i5=idint(c-b+al)
i6=idint(c-a-be)
zmin=max0(i1,-i5,-i6)
zmax=min0(i2, i3, i4)
cgk=0.d0
IF (dabs(al)>a) RETURN
IF (dabs(be)>b) RETURN
IF (dabs(ga)>c) RETURN
IF ( zmin>zmax ) RETURN
IF ( (al+be)/=ga ) RETURN
i7=idint(a-b+c)
i8=idint(c+b-a)
i9=idint(c+b+a)
i10=idint(a+al)
i11=idint(b-be)
i12=idint(c+ga)
i13=idint(c-ga)
DO z=zmin,zmax
cgk=cgk+(-1.d0)**z/(fa(z)*fa(i2-z)*fa(i3-z)*fa(i4-z)*fa(i5+z)* &
fa(i6+z))
ENDDO
cgk=cgk*dsqrt(fa(i2)*fa(i7)*fa(i8)*fa(i10)*fa(i3)* &
fa(i4)*fa(i11)*fa(i12)*fa(i13)*(2.d0*c+1.d0)/ &
fa(i9+1))
END FUNCTION cgk
SUBROUTINE ctormt(yor,yoi,l)
!.................................................................ctormt
!
!----> transformation from (ms) to real harmonics basis set
!
IMPLICIT NONE
INTEGER l
DOUBLE PRECISION yor(7,7),yoi(7,7),sqtwo
INTRINSIC dsqrt
CALL dinit(yor,7*7)
CALL dinit(yoi,7*7)
sqtwo=1.d0/dsqrt(2.d0)
IF (l==0) THEN
yor(1,1)=1.d0
ELSEIF (l==1) THEN
yoi(1,1)= sqtwo
yoi(1,3)= sqtwo
yor(2,2)=1.d0
yor(3,1)= sqtwo
yor(3,3)=-sqtwo
ELSEIF (l==2) THEN
yoi(1,1)= sqtwo
yoi(1,5)=-sqtwo
yoi(2,2)= sqtwo
yoi(2,4)= sqtwo
yor(3,3)=1.d0
yor(4,2)= sqtwo
yor(4,4)=-sqtwo
yor(5,1)= sqtwo
yor(5,5)= sqtwo
ELSEIF (l==3) THEN
yoi(1,1)= sqtwo
yoi(1,7)= sqtwo
yoi(2,2)= sqtwo
yoi(2,6)=-sqtwo
yoi(3,3)= sqtwo
yoi(3,5)= sqtwo
yor(4,4)=1.d0
yor(5,3)= sqtwo
yor(5,5)=-sqtwo
yor(6,2)= sqtwo
yor(6,6)= sqtwo
yor(7,1)= sqtwo
yor(7,7)=-sqtwo
ENDIF
END SUBROUTINE ctormt
SUBROUTINE rcl_init(l,uvalue,jvalue,rcl)
IMPLICIT NONE
! passed variables
INTEGER l
DOUBLE PRECISION rcl(4),uvalue,jvalue
! local variables
DOUBLE PRECISION uv,jv
INTEGER i
CALL dinit(rcl,4)
uv = uvalue
jv = jvalue
rcl(1) = uv
IF(l == 1) THEN
rcl(2) = jv *5.d0
ELSEIF(l == 2) THEN
rcl(2) = jv * 14d0 / (1.d0 + 0.63d0)
rcl(3) = 0.63d0 * rcl(2)
ELSEIF(l == 3) THEN
rcl(2) = 6435.d0 * jv / (286.d0 + 195.d0 * &
451.d0 / 675.d0 + 250.d0 * 1001.d0 / 2025.d0)
rcl(3) = 451.d0 * rcl(2) / 675.d0
rcl(4) = 1001.d0 * rcl(2) / 2025.d0
ENDIF
END SUBROUTINE rcl_init
SUBROUTINE dinit(array,leng)
IMPLICIT NONE
! Passed variables:
INTEGER leng
DOUBLE PRECISION array(leng)
! Local variables:
INTEGER i,m,mp1
m = mod(leng,5)
IF( m /= 0 ) THEN
DO i = 1,m
array(i) = 0.d0
ENDDO
IF( leng < 5 ) RETURN
ENDIF
mp1 = m + 1
DO i = mp1,leng,5
array(i) = 0.d0
array(i + 1) = 0.d0
array(i + 2) = 0.d0
array(i + 3) = 0.d0
array(i + 4) = 0.d0
ENDDO
END SUBROUTINE dinit
espresso-5.1/PP/src/xsf.f90 0000644 0001750 0001750 00000014511 12341372773 013543 0 ustar mba mba !
! Copyright (C) 2003 Tone Kokalj
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! This file holds XSF (=Xcrysden Structure File) utilities.
! Routines written by Tone Kokalj on Mon Jan 27 18:51:17 CET 2003
!
! -------------------------------------------------------------------
! this routine writes the crystal structure in XSF format
! -------------------------------------------------------------------
SUBROUTINE xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
USE kinds, ONLY : DP
USE constants, ONLY : BOHR_RADIUS_ANGS
IMPLICIT NONE
INTEGER :: nat, ityp (nat), ounit
CHARACTER(len=3) :: atm(*)
real(DP) :: alat, tau (3, nat), at (3, 3)
! --
INTEGER :: i, j, n
real(DP) :: at1 (3, 3)
! convert lattice vectors to ANGSTROM units ...
DO i=1,3
DO j=1,3
at1(j,i) = at(j,i)*alat*BOHR_RADIUS_ANGS
ENDDO
ENDDO
WRITE(ounit,*) 'CRYSTAL'
WRITE(ounit,*) 'PRIMVEC'
WRITE(ounit,'(2(3F15.9/),3f15.9)') at1
WRITE(ounit,*) 'PRIMCOORD'
WRITE(ounit,*) nat, 1
DO n=1,nat
! positions are in Angstroms
WRITE(ounit,'(a3,3x,3f15.9)') atm(ityp(n)), &
tau(1,n)*alat*BOHR_RADIUS_ANGS, &
tau(2,n)*alat*BOHR_RADIUS_ANGS, &
tau(3,n)*alat*BOHR_RADIUS_ANGS
ENDDO
RETURN
END SUBROUTINE xsf_struct
! -------------------------------------------------------------------
! this routine writes the 3D scalar field (i.e. uniform mesh of points)
! in XSF format using the FFT mesh (i.e. fast write)
! -------------------------------------------------------------------
SUBROUTINE xsf_fast_datagrid_3d &
(rho, nr1, nr2, nr3, nr1x, nr2x, nr3x, at, alat, ounit)
USE kinds, ONLY : DP
USE constants, ONLY : BOHR_RADIUS_ANGS
IMPLICIT NONE
INTEGER :: nr1x, nr2x, nr3x, nr1, nr2, nr3, ounit
real(DP) :: alat, at (3, 3), rho(nr1x,nr2x,nr3x)
! --
INTEGER :: i1, i2, i3, ix, iy, iz, count, i, &
ind_x(10), ind_y(10),ind_z(10)
! XSF scalar-field header
WRITE(ounit,'(a)') 'BEGIN_BLOCK_DATAGRID_3D'
WRITE(ounit,'(a)') '3D_PWSCF'
WRITE(ounit,'(a)') 'DATAGRID_3D_UNKNOWN'
! number of points in each direction
WRITE(ounit,*) nr1+1, nr2+1, nr3+1
! origin
WRITE(ounit,'(3f10.6)') 0.0d0, 0.0d0, 0.0d0
! 1st spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*at(i,1),i=1,3) ! in ANSTROMS
! 2nd spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*at(i,2),i=1,3)
! 3rd spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*at(i,3),i=1,3)
count=0
DO i3=0,nr3
!iz = mod(i3,nr3)
iz = mod(i3,nr3) + 1
DO i2=0,nr2
!iy = mod(i2,nr2)
iy = mod(i2,nr2) + 1
DO i1=0,nr1
!ix = mod(i1,nr1)
ix = mod(i1,nr1) + 1
!ii = (1+ix) + iy*nr1x + iz*nr1x*nr2x
IF (count<6) THEN
count = count + 1
!ind(count) = ii
ELSE
WRITE(ounit,'(6e13.5)') &
(rho(ind_x(i),ind_y(i),ind_z(i)),i=1,6)
count=1
!ind(count) = ii
ENDIF
ind_x(count) = ix
ind_y(count) = iy
ind_z(count) = iz
ENDDO
ENDDO
ENDDO
WRITE(ounit,'(6e13.5:)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,count)
WRITE(ounit,'(a)') 'END_DATAGRID_3D'
WRITE(ounit,'(a)') 'END_BLOCK_DATAGRID_3D'
RETURN
END SUBROUTINE xsf_fast_datagrid_3d
SUBROUTINE xsf_datagrid_2d (rho, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
USE kinds, ONLY : DP
USE constants, ONLY : BOHR_RADIUS_ANGS
IMPLICIT NONE
INTEGER :: nx, ny, ounit
real(DP) :: m1, m2, alat, x0(3), e1(3), e2(3), rho(2, nx, ny)
! --
INTEGER :: ix, iy, count, i, ind_x(10), ind_y(10)
! XSF scalar-field header
WRITE(ounit,'(a)') 'BEGIN_BLOCK_DATAGRID_2D'
WRITE(ounit,'(a)') '2D_PWSCF'
WRITE(ounit,'(a)') 'DATAGRID_2D_UNKNOWN'
! number of points in each direction
WRITE(ounit,*) nx, ny
! origin
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*x0(i),i=1,3) ! in ANSTROMS
! 1st spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*e1(i)*m1,i=1,3) ! in ANSTROMS
! 2nd spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*e2(i)*m2,i=1,3) ! in ANSTROMS
count=0
DO iy=1,ny
DO ix=1,nx
IF (count < 6) THEN
count = count + 1
ELSE
WRITE(ounit,'(6e13.5)') (rho(1,ind_x(i),ind_y(i)),i=1,6)
count=1
ENDIF
ind_x(count) = ix
ind_y(count) = iy
ENDDO
ENDDO
WRITE(ounit,'(6e13.5:)') (rho(1,ind_x(i),ind_y(i)),i=1,count)
WRITE(ounit,'(a)') 'END_DATAGRID_2D'
WRITE(ounit,'(a)') 'END_BLOCK_DATAGRID_2D'
RETURN
END SUBROUTINE xsf_datagrid_2d
SUBROUTINE xsf_datagrid_3d &
(rho, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
USE kinds, ONLY : DP
USE constants, ONLY : BOHR_RADIUS_ANGS
IMPLICIT NONE
INTEGER :: nx, ny, nz, ounit
real(DP) :: m1, m2, m3, alat, x0(3), e1(3),e2(3),e3(3), rho(nx, ny, nz)
! --
INTEGER :: ix, iy, iz, count, i, ind_x(10), ind_y(10), ind_z(10)
! XSF scalar-field header
WRITE(ounit,'(a)') 'BEGIN_BLOCK_DATAGRID_3D'
WRITE(ounit,'(a)') '3D_PWSCF'
WRITE(ounit,'(a)') 'DATAGRID_3D_UNKNOWN'
! number of points in each direction
WRITE(ounit,*) nx, ny, nz
! origin
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*x0(i),i=1,3) ! in ANSTROMS
! 1st spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*e1(i)*m1,i=1,3) ! in ANSTROMS
! 2nd spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*e2(i)*m2,i=1,3) ! in ANSTROMS
! 3rd spanning (=lattice) vector
WRITE(ounit,'(3f10.6)') (BOHR_RADIUS_ANGS*alat*e3(i)*m3,i=1,3)
count=0
DO iz=1,nz
DO iy=1,ny
DO ix=1,nx
IF (count<6) THEN
count = count + 1
ELSE
WRITE(ounit,'(6e13.5)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,6)
count=1
ENDIF
ind_x(count) = ix
ind_y(count) = iy
ind_z(count) = iz
ENDDO
ENDDO
ENDDO
WRITE(ounit,'(6e13.5:)') (rho(ind_x(i),ind_y(i),ind_z(i)),i=1,count)
WRITE(ounit,'(a)') 'END_DATAGRID_3D'
WRITE(ounit,'(a)') 'END_BLOCK_DATAGRID_3D'
RETURN
END SUBROUTINE xsf_datagrid_3d
espresso-5.1/PP/src/chdens_bspline.f90 0000644 0001750 0001750 00000024052 12341372773 015724 0 ustar mba mba !
! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
! Real space interpolation by B-splines
!-----------------------------------------------------------------------
SUBROUTINE bspline_interpolation (nptx, rg, rhor, rhoint)
!---------------------------------------------------------------------
!
! Use B-spline interpolation instead of Fourier interpolation
!
USE kinds, ONLY : dp
USE io_global, ONLY : stdout, ionode
USE fft_base, ONLY : dfftp
USE cell_base, ONLY : bg
USE bspline
!---------------------------------------------------------------------
implicit none
integer, intent(in) :: nptx
real(dp), intent(inout) :: rg(3,nptx) ! in alat units
real(dp), intent(in) :: rhor(dfftp%nr1x,dfftp%nr2x,dfftp%nr3x)
real(dp), intent(out) :: rhoint(nptx)
!---------------------------------------------------------------------
real(dp), allocatable :: xv(:), yv(:), zv(:)
real(dp), allocatable :: xknot(:), yknot(:), zknot(:)
real(dp), allocatable :: bcoef(:)
real(dp), allocatable :: rhoext(:,:,:)
integer, parameter :: kx = 5, ky = 5, kz = 5 ! order of B-spline
integer :: nx, ny, nz, i, j, k, ii, jj, kk, ierr
write(stdout,'(5X,"Interpolation by B-splines")')
nx = dfftp%nr1
ny = dfftp%nr2
nz = dfftp%nr3
! extend grid in all directions
allocate(rhoext(-kx+1:nx+kx,-ky+1:ny+ky,-kx+1:nz+kz))
do i = -kx+1, nx+kx
ii = i
if (i <= 0) ii = i+nx
if (i > nx) ii = i-nx
do j = -ky+1, ny+ky
jj = j
if (j <= 0) jj = j+ny
if (j > ny) jj = j-ny
do k = -kz+1, nz+kz
kk = k
if (k <= 0) kk = k+nz
if (k > nz) kk = k-nz
rhoext(i,j,k) = rhor(ii, jj, kk)
enddo
enddo
enddo
nx = nx + 2*kx
ny = ny + 2*ky
nz = nz + 2*kz
! prepare B-spline interpolation
allocate (xv(nx), yv(ny), zv(nz) )
allocate (xknot(nx+kx), yknot(ny+ky), zknot(nz+kz) )
allocate (bcoef(nx*ny*nz))
! setup uniform grid along x
do i = 1, nx
xv(i) = dble(i-kx-1)/dble(nx-2*kx)
enddo
call dbsnak(nx, xv, kx, xknot, ierr)
if (ierr /= 0) call errore('bspline_interpolation', 'error in dbsnak/x', ierr)
! setup uniform grid along y
do i = 1, ny
yv(i) = dble(i-ky-1)/dble(ny-2*ky)
enddo
call dbsnak(ny, yv, ky, yknot, ierr)
if (ierr /= 0) call errore('bspline_interpolation', 'error in dbsnak/y', ierr)
! setup uniform grid along z
do i = 1, nz
zv(i) = dble(i-kz-1)/dble(nz-2*kz)
enddo
call dbsnak(nz, zv, kz, zknot, ierr)
if (ierr /= 0) call errore('bspline_interpolation', 'error in dbsnak/z', ierr)
! setup B-spline coefficients
call dbs3in(nx,xv,ny,yv,nz,zv,rhoext,nx,ny,kx,ky,kz,xknot,yknot,zknot,bcoef,ierr)
if (ierr /= 0) call errore('bspline_interpolation', 'error in dbs3in', ierr)
! transform grid points in crystal coordinates
call cryst_to_cart(nptx, rg, bg, -1)
! interpolate
do i = 1, nptx
rg(:,i) = modulo(rg(:,i), 1.d0)
rhoint(i) = dbs3vl(rg(1,i),rg(2,i),rg(3,i),kx,ky,kz,xknot,yknot,zknot,nx,ny,nz,bcoef,ierr)
if (ierr /= 0) then
write(stdout,'(5X,''BSPLINE ERROR MESSAGE:'',A)') get_error_message()
call errore('bspline_interpolation', 'error in dbs3vl', ierr)
endif
enddo
! we print the charge on output
write(stdout, '(5x,"Min, Max charge: ",2f12.6)') minval(rhoint), maxval(rhoint)
END SUBROUTINE bspline_interpolation
!-----------------------------------------------------------------------
SUBROUTINE plot_1d_bspline (nptx, m1, x0, e, rhor, alat, iflag, ounit)
!---------------------------------------------------------------------
!
! Use B-spline interpolation instead of Fourier
!
USE kinds, ONLY : dp
USE io_global, ONLY : stdout, ionode
USE fft_base, ONLY : dfftp
!---------------------------------------------------------------------
implicit none
integer, intent(in) :: nptx, iflag, ounit
real(dp), intent(in) :: e(3), x0(3), m1, alat
real(dp), intent(in) :: rhor(dfftp%nr1x,dfftp%nr2x,dfftp%nr3x)
!---------------------------------------------------------------------
real(dp), allocatable :: rg(:,:), carica(:)
real(dp) :: deltax
integer :: i
if (iflag == 0) &
call errore('plot_1d_bsplint', 'spherical average incompatible with B-splines', 1)
! grid in cartesian coordinates, in units of alat
allocate( rg(3,nptx), carica(nptx) )
deltax = dble(m1) / dble(nptx - 1)
do i = 1, nptx
rg(1,i) = x0(1) + (i-1) * deltax*e(1)
rg(2,i) = x0(2) + (i-1) * deltax*e(2)
rg(3,i) = x0(3) + (i-1) * deltax*e(3)
enddo
! interpolate
call bspline_interpolation(nptx, rg, rhor, carica)
! we print the charge on output
if (ionode) then
do i = 1, nptx
write (ounit, '(2f20.10)') deltax*dble(i-1), carica(i)
enddo
endif
END SUBROUTINE plot_1d_bspline
!-----------------------------------------------------------------------
SUBROUTINE plot_2d_bspline (nx, ny, m1, m2, x0, e1, e2, rhor, alat, &
at, nat, tau, atm, ityp, output_format, ounit)
!-----------------------------------------------------------------------
!
! Use B-spline interpolation instead of Fourier
!
USE kinds, ONLY : dp
USE io_global, ONLY : stdout, ionode
USE fft_base, ONLY : dfftp
!---------------------------------------------------------------------
implicit none
integer, intent(in) :: nx, ny, nat, ityp (nat), output_format, ounit
real(dp), intent(in) :: e1(3), e2(3), x0(3), m1, m2, alat, tau(3,nat), at(3,3)
character(len=3), intent(in) :: atm(*)
real(dp), intent(in) :: rhor(dfftp%nr1x,dfftp%nr2x,dfftp%nr3x)
!---------------------------------------------------------------------
real(dp), allocatable :: rg(:,:,:), carica(:,:)
real(dp) :: deltax, deltay
integer :: i, j, nptx
! grid in cartesian coordinates, in units of alat
allocate( rg(3,nx,ny), carica(nx,ny) )
deltax = dble(m1) / dble(nx - 1)
deltay = dble(m2) / dble(ny - 1)
do i = 1, nx
do j = 1, ny
rg(:,i,j) = x0(:) + (i-1)*deltax*e1(:) + (j-1)*deltay*e2(:)
enddo
enddo
! interpolate
nptx = nx*ny
call bspline_interpolation(nptx, rg(1,1,1), rhor, carica(1,1))
! and we print the charge on output
if (ionode) then
if (output_format == 0) then
!
! gnuplot format
!
! write(ounit,'(2i6)') nx,ny
do i = 1, nx
write (ounit, '(e25.14)') ( dble(carica(i,j)), j = 1, ny )
write (ounit, * )
enddo
elseif (output_format == 1) then
!
! contour.x format
!
write (ounit, '(3i5,2e25.14)') nx, ny, 1, deltax, deltay
write (ounit, '(4e25.14)') ( ( dble(carica(i,j)), j = 1, ny ), i = 1, nx )
elseif (output_format == 2) then
!
! plotrho format
!
write (ounit, '(2i4)') nx - 1, ny - 1
write (ounit, '(8f8.4)') (deltax * (i - 1) , i = 1, nx)
write (ounit, '(8f8.4)') (deltay * (j - 1) , j = 1, ny)
write (ounit, '(6e12.4)') ( ( dble(carica(i,j)), i = 1, nx ), j = 1, ny )
write (ounit, '(3f8.4)') x0
write (ounit, '(3f8.4)') (m1 * e1 (i) , i = 1, 3)
write (ounit, '(3f8.4)') (m2 * e2 (i) , i = 1, 3)
elseif (output_format == 3) then
!
! xcrysden's xsf format
!
call xsf_struct (alat, at, nat, tau, atm, ityp, ounit)
call xsf_datagrid_2d (carica, nx, ny, m1, m2, x0, e1, e2, alat, ounit)
elseif (output_format == 7) then
!
! gnuplot format : x, y, f(x,y)
!
do i=1, nx
do j=1, ny
write (ounit, '(3e20.8)') alat*deltax * (i - 1), &
alat*deltay * (j - 1), dble(carica(i,j))
enddo
write(ounit, *)
enddo
else
call errore('plot_2d', 'wrong output_format', 1)
endif
endif
END SUBROUTINE plot_2d_bspline
!-----------------------------------------------------------------------
SUBROUTINE plot_3d_bspline (alat, at, nat, tau, atm, ityp, rhor, &
nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, output_format, ounit)
!-----------------------------------------------------------------------
!
! Use B-spline interpolation instead of Fourier
!
USE kinds, ONLY : dp
USE io_global, ONLY : stdout, ionode
USE fft_base, ONLY : dfftp
!---------------------------------------------------------------------
implicit none
integer, intent(in) :: nx, ny, nz, nat, ityp(nat), output_format, ounit
real(dp), intent(in) :: e1(3), e2(3), e3(3), x0(3), m1, m2, m3
real(dp), intent(in) :: alat, tau(3,nat), at(3,3)
character(len=3), intent(in) :: atm(*)
real(dp), intent(in) :: rhor(dfftp%nr1x,dfftp%nr2x,dfftp%nr3x)
!---------------------------------------------------------------------
real(dp), allocatable :: rg(:,:,:,:), carica(:,:,:)
real(dp) :: deltax, deltay, deltaz, rhomax
integer :: i, j, k, nptx
! grid in cartesian coordinates, in units of alat
allocate( rg(3,nx,ny,nz), carica(nx,ny,nz) )
deltax = dble(m1) / dble(nx - 1)
deltay = dble(m2) / dble(ny - 1)
deltaz = dble(m3) / dble(nz - 1)
do i = 1, nx
do j = 1, ny
do k = 1, nz
rg(:,i,j,k) = x0(:) + (i-1)*deltax*e1(:) + (j-1)*deltay*e2(:) + (k-1)*deltaz*e3(:)
enddo
enddo
enddo
! interpolate
nptx = nx*ny*nz
call bspline_interpolation(nptx, rg(1,1,1,1), rhor, carica(1,1,1))
rhomax = maxval(carica)
if (ionode) then
if (output_format == 4) then
! gOpenMol file
call write_openmol_file (alat, at, nat, tau, atm, ityp, x0, &
m1, m2, m3, nx, ny, nz, rhomax, carica, ounit)
elseif (output_format == 6) then
! Gaussian Cube
call write_cubefile_new(alat, nat, tau, atm, ityp, x0, &
m1, m2, m3, e1, e2, e3, nx, ny, nz, carica, ounit)
else
! fallback to XCrysden
call xsf_struct(alat, at, nat, tau, atm, ityp, ounit)
call xsf_datagrid_3d(carica, nx, ny, nz, m1, m2, m3, x0, e1, e2, e3, alat, ounit)
endif
endif
END SUBROUTINE plot_3d_bspline
espresso-5.1/PP/src/cgracsc.f90 0000644 0001750 0001750 00000013405 12341372773 014351 0 ustar mba mba !
! Copyright (C) 2001-2005 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
FUNCTION cgracsc (nkb, bec1, bec2, nhm, ntyp, nh, qq, nat, ityp, &
npw, psi1, psi2, upf)
!-----------------------------------------------------------------------
!
! This function computes the scalar product between two wavefunction
! and the S matrix of the US pseudopotential: .
! It assumes that the product of psi1 with all the beta functions
! is in bec1, and the product of psi2 is in bec2.
!
!
USE kinds
USE pseudo_types, ONLY : pseudo_upf
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! here the dummy variables
!
INTEGER :: nkb, npw, nhm, ntyp, nat, ityp (nat), nh (ntyp)
! input: the number of beta functions
! input: the number of plane waves
! input: the maximum number of solid be
! input: the number of types of atoms
! input: the number of atoms
! input: the type of each atom
! input: the number of beta for each ty
COMPLEX(DP) :: bec1 (nkb), bec2 (nkb), psi1 (npw), psi2 (npw), &
cgracsc
! input: the product of beta and psi1
! input: the product of beta and psi2
! input: the first wavefunction
! input: the second wavefunction
! output: the value of the scalar produ
real(DP) :: qq (nhm, nhm, ntyp)
! input: the q values defining S
TYPE(pseudo_upf) :: upf (ntyp)
! input: if true the pseudo is vanderb
!
! Here the local variables
!
INTEGER :: ikb, jkb, na, np, ijkb0, ih, jh
! counter on total beta functions
! counter on total beta functions
! counter on atoms
! the pseudopotential of each atom
! auxiliary variable to compute ikb and jkb
! counter on solid beta functions
! counter on solid beta functions
COMPLEX(DP) :: scal, zdotc
!
scal = zdotc (npw, psi1, 1, psi2, 1)
CALL mp_sum( scal, intra_bgrp_comm )
ijkb0 = 0
DO np = 1, ntyp
IF (upf(np)%tvanp ) THEN
DO na = 1, nat
IF (ityp (na) ==np) THEN
DO ih = 1, nh (np)
ikb = ijkb0 + ih
DO jh = 1, nh (np)
jkb = ijkb0 + jh
scal = scal + qq (ih,jh,np)*conjg(bec1(ikb))*bec2(jkb)
ENDDO
ENDDO
ijkb0 = ijkb0 + nh (np)
ENDIF
ENDDO
ELSE
DO na = 1, nat
IF (ityp (na) ==np) ijkb0 = ijkb0 + nh (np)
ENDDO
ENDIF
ENDDO
cgracsc = scal
RETURN
END FUNCTION cgracsc
!
!-----------------------------------------------------------------------
FUNCTION cgracsc_nc (nkb, bec1, bec2, nhm, ntyp, nh, nat, ityp, &
npw, npol, psi1, psi2, upf)
!-----------------------------------------------------------------------
!
! This function computes the scalar product between two wavefunction
! and the S matrix of the US pseudopotential: .
! It assumes that the product of psi1 with all the beta functions
! is in bec1, and the product of psi2 is in bec2.
!
!
USE kinds
USE uspp, ONLY: qq, qq_so
USE spin_orb, ONLY: lspinorb
USE pseudo_types, ONLY : pseudo_upf
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! here the dummy variables
!
INTEGER :: nkb, npw, npol, nhm, ntyp, nat, ityp (nat), nh (ntyp)
! input: the number of beta functions
! input: the number of plane waves
! input: the maximum number of solid be
! input: the number of types of atoms
! input: the number of atoms
! input: the type of each atom
! input: the number of beta for each ty
COMPLEX(DP) :: bec1 (nkb,npol), bec2 (nkb,npol), &
psi1 (npw,npol), psi2 (npw,npol), cgracsc_nc
! input: the product of beta and psi1
! input: the product of beta and psi2
! input: the first wavefunction
! input: the second wavefunction
! output: the value of the scalar produ
TYPE(pseudo_upf) :: upf (ntyp)
! input: if true the pseudo is vanderb
!
! Here the local variables
!
INTEGER :: ikb, jkb, na, np, ijkb0, ih, jh, ipol, jpol, ijh
! counter on total beta functions
! counter on total beta functions
! counter on atoms
! the pseudopotential of each atom
! auxiliary variable to compute ikb and jkb
! counter on solid beta functions
! counter on solid beta functions
COMPLEX(DP) :: scal, zdotc
!
scal = zdotc (npw*npol, psi1, 1, psi2, 1)
CALL mp_sum( scal, intra_bgrp_comm )
ijkb0 = 0
DO np = 1, ntyp
IF (upf(np)%tvanp ) THEN
DO na = 1, nat
IF (ityp (na) ==np) THEN
DO ih = 1, nh (np)
ikb = ijkb0 + ih
DO jh = 1, nh (np)
jkb = ijkb0 + jh
IF (lspinorb) THEN
ijh=0
DO ipol=1,npol
DO jpol=1,npol
ijh=ijh+1
scal=scal+qq_so(ih,jh,ijh,np)* &
conjg(bec1(ikb,ipol))*bec2(jkb,jpol)
ENDDO
ENDDO
ELSE
DO ipol=1,npol
scal=scal+qq(ih,jh,np)* &
conjg(bec1(ikb,ipol))*bec2(jkb,ipol)
ENDDO
ENDIF
ENDDO
ENDDO
ijkb0 = ijkb0 + nh (np)
ENDIF
ENDDO
ELSE
DO na = 1, nat
IF (ityp (na) ==np) ijkb0 = ijkb0 + nh (np)
ENDDO
ENDIF
ENDDO
cgracsc_nc = scal
RETURN
END FUNCTION cgracsc_nc
espresso-5.1/PP/src/pawplot.f90 0000644 0001750 0001750 00000033543 12341372773 014437 0 ustar mba mba !
! Copyright (C) 2010 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Experimental and incomplete plotting program for PAW
! charge density - Paolo Giannozzi. Input: a namelist
! &inputpp ... /
! Allowed variables in namelist are:
! outdir, prefix, spin_component, filplot,
! e1, e2, e3, x0, nx, ny, nz, plot
! Same meaning and usage as for "pp.x", with the exception of
! "plot" (can be "core", "valence", "core+valence")
!
MODULE paw_postproc_
USE kinds, ONLY : DP
USE paw_variables, ONLY : paw_info
IMPLICIT NONE
PUBLIC :: PAW_make_ae_charge_
PRIVATE
CONTAINS
SUBROUTINE PAW_make_ae_charge_ ( rho, flag, nx, r, rhopaw )
USE paw_onecenter, ONLY : paw_rho_lm
USE atom, ONLY : g => rgrid
USE constants, ONLY : fpi
USE ions_base, ONLY : nat, ityp, tau
USE lsda_mod, ONLY : nspin
USE uspp_param, ONLY : nh, nhm, upf
USE scf, ONLY : scf_type
USE fft_base, ONLY : dfftp
USE mp_global, ONLY : me_pool
USE splinelib, ONLY : spline, splint
USE cell_base, ONLY : at, bg, alat
!
TYPE(scf_type), INTENT(in) :: rho ! only rho%bec is actually needed
INTEGER, INTENT (in) :: flag ! -1=core, 0 =valence, 1=both
INTEGER, INTENT (in) :: nx ! number of points in space
REAL (dp), INTENT(in) :: r(3,nx) ! points in space (alat units)
REAL (dp), INTENT(out) :: rhopaw(nx,nspin) ! PAW charge
!
TYPE(paw_info) :: i ! minimal info on atoms
INTEGER :: ip ! counter on x,y,z
INTEGER :: ir ! counter on grid point
INTEGER :: is ! spin index
INTEGER :: lm ! counters on angmom and radial grid
INTEGER :: j,k,l, idx, idx0
INTEGER :: ia
REAL(DP),ALLOCATABLE :: wsp_lm(:,:,:), ylm_posi(:,:), d1y(:), d2y(:)
REAL(DP),ALLOCATABLE :: rho_lm(:,:,:), rho_lm_ae(:,:,:), rho_lm_ps(:,:,:)
REAL(DP) :: posi(3), first, second, distsq
!
rhopaw (:,:) = 0.0_dp
!
! Currently assuming parallelization on input data points
! (no parallelization on atoms)
!
atoms: DO ia = 1, nat
!
i%a = ia ! atom's index
i%t = ityp(ia) ! type of atom ia
i%m = g(i%t)%mesh ! radial mesh size for atom i%t
i%b = upf(i%t)%nbeta ! number of beta functions for i%t
i%l = upf(i%t)%lmax_rho+1 ! max ang.mom. in augmentation for ia
!
ifpaw: IF (upf(i%t)%tpawp) THEN
!
! Arrays are allocated inside the cycle to allow reduced
! memory usage as different atoms have different meshes
ALLOCATE(rho_lm_ae(i%m,i%l**2,nspin), &
rho_lm_ps(i%m,i%l**2,nspin) )
ALLOCATE(rho_lm(i%m,i%l**2,nspin), &
ylm_posi(1,i%l**2), &
wsp_lm(i%m, i%l**2,nspin) )
!
! Compute rho spherical harmonics expansion from becsum and pfunc
CALL PAW_rho_lm(i, rho%bec, upf(i%t)%paw%pfunc, rho_lm_ae)
CALL PAW_rho_lm(i, rho%bec, upf(i%t)%paw%ptfunc, rho_lm_ps, &
upf(i%t)%qfuncl)
!
DO is=1,nspin
IF ( flag >= 0 ) THEN
DO lm = 1,i%l**2
DO ir = 1, i%m
rho_lm(ir,lm,is) = ( rho_lm_ae(ir,lm,is) - &
rho_lm_ps(ir,lm,is) ) * g(i%t)%rm2(ir)
ENDDO
ENDDO
ELSE
rho_lm(:,:,is) = 0.0_dp
ENDIF
!
! add core charge (divide by Y_00=1/sqrt(4pi) to get l=0 component)
!
IF ( abs(flag) == 1 ) THEN
DO ir = 1, i%m
rho_lm(ir,1,is) = rho_lm(ir,1,is) + &
sqrt( fpi ) * upf(i%t)%paw%ae_rho_atc(ir) / nspin
ENDDO
ENDIF
ENDDO
! deallocate asap
DEALLOCATE(rho_lm_ae, rho_lm_ps)
!
ALLOCATE( d1y(upf(i%t)%kkbeta), d2y(upf(i%t )%kkbeta) )
DO is = 1,nspin
DO lm = 1, i%l**2
CALL radial_gradient(rho_lm(1:upf(i%t)%kkbeta,lm,is), d1y, &
g(i%t)%r, upf(i%t)%kkbeta, 1)
CALL radial_gradient(d1y, d2y, g(i%t)%r, upf(i%t)%kkbeta, 1)
!
first = d1y(1) ! first derivative in first point
second = d2y(1) ! second derivative in first point
! prepare interpolation
CALL spline( g(i%t)%r(:), rho_lm(:,lm,is), first, second, &
wsp_lm(:,lm,is) )
ENDDO
ENDDO
DEALLOCATE(d1y, d2y)
!
rsp_point : DO ir = 1, nx
!
posi(:) = r(:,ir)
!
! find the distance of real-space grid's point ir w.r.t
! closer periodic image of atom ia
!
posi(:) = posi(:) - tau(:,ia)
CALL cryst_to_cart( 1, posi, bg, -1 )
posi(:) = posi(:) - anint( posi(:) )
CALL cryst_to_cart( 1, posi, at, 1 )
!
posi(:) = posi(:) * alat
distsq = posi(1)**2 + posi(2)**2 + posi(3)**2
!
! don't consider points too far from the atom
! (criterion not valid in principle if core charge is present)
!
IF ( abs(flag) == 1 .and. &
distsq > g(i%t)%r2(upf(i%t)%kkbeta) ) CYCLE rsp_point
!
! generate the atomic charge on point posi(:), which means
! sum over l and m components rho_lm_ae-rho_lm_ps
! interpolate the radial function at distance |posi(:)|
!
! prepare spherical harmonics
CALL ylmr2( i%l**2, 1, posi, distsq, ylm_posi )
DO is = 1,nspin
DO lm = 1, i%l**2
! do interpolation
rhopaw(ir,is)= rhopaw(ir,is) + ylm_posi(1,lm) &
* splint(g(i%t)%r(:) , rho_lm(:,lm,is), &
wsp_lm(:,lm,is), sqrt(distsq) )
ENDDO
ENDDO
ENDDO rsp_point
!
DEALLOCATE(rho_lm, ylm_posi, wsp_lm)
!
ENDIF ifpaw
ENDDO atoms
END SUBROUTINE PAW_make_ae_charge_
END MODULE paw_postproc_
!
!-----------------------------------------------------------------------
PROGRAM PAWplot
!-----------------------------------------------------------------------
!
! Plot PAW charge density
!
USE kinds, ONLY : dp
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp_global, ONLY : mp_startup
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE environment,ONLY : environment_start
USE lsda_mod, ONLY : nspin, current_spin
USE cell_base, ONLY : bg
USE gvect, ONLY : ngm, nl
USE scf, ONLY : rho
USE io_files, ONLY : tmp_dir, prefix
USE noncollin_module, ONLY : noncolin
USE paw_variables, ONLY : okpaw
USE paw_postproc_, ONLY : PAW_make_ae_charge_
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
LOGICAL, EXTERNAL :: matches
!
CHARACTER(len=256) :: outdir, filplot
CHARACTER(len=16) :: plot
INTEGER :: spin_component, nx,ny,nz, flag, ios, is
REAL(dp) :: e1(3), e2(3), e3(3), x0(3)
REAL(dp), ALLOCATABLE :: rhoplot(:), rhopaw(:,:), r(:,:)
COMPLEX(dp), ALLOCATABLE :: rhog(:)
LOGICAL :: onedim, twodim, tredim
!
NAMELIST / inputpp / outdir, prefix, spin_component, &
filplot, e1, e2, e3, x0, nx, ny, nz, plot
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'POST-PROC' )
!
IF ( ionode ) CALL input_from_file ( )
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
filplot = 'pawcharge.dat'
plot = 'valence'
spin_component = 0
e1(:) = 0.d0
e2(:) = 0.d0
e3(:) = 0.d0
x0(:) = 0.d0
nx = 0
ny = 0
nz = 0
!
ios = 0
IF ( ionode ) THEN
!
! reading the namelist inputpp
!
READ (5, inputpp, iostat = ios)
!
tmp_dir = trimcheck ( outdir )
!
ENDIF
CALL mp_bcast (ios, ionode_id, world_comm)
IF ( ios /= 0) &
CALL errore ('pawplot', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( e1, ionode_id, world_comm )
CALL mp_bcast( e2, ionode_id, world_comm )
CALL mp_bcast( e3, ionode_id, world_comm )
CALL mp_bcast( x0, ionode_id, world_comm )
CALL mp_bcast( nx, ionode_id, world_comm )
CALL mp_bcast( ny, ionode_id, world_comm )
CALL mp_bcast( nz, ionode_id, world_comm )
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( plot, ionode_id, world_comm )
CALL mp_bcast( spin_component, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file ( )
!
ALLOCATE ( rhog(ngm) )
!
! plot of the charge density - select rho(G)
!
IF (noncolin) THEN
rhog (:) = rho%of_g(:,1)
ELSE
IF (spin_component == 0) THEN
rhog (:) = rho%of_g(:,1)
DO is = 2, nspin
rhog(:) = rhog (:) + rho%of_g(:,is)
ENDDO
ELSE
IF (nspin == 2) current_spin = spin_component
rhog (:) = rho%of_g(:,current_spin)
ENDIF
ENDIF
!
tredim = ( e3(1)**2 + e3(2)**2 + e3(3)**2 > 1d-6 )
twodim = ( e2(1)**2 + e2(2)**2 + e2(3)**2 > 1d-6 ) .and. .not. tredim
onedim = ( e1(1)**2 + e1(2)**2 + e1(3)**2 > 1d-6 ) .and. .not. twodim
!
IF ( onedim ) THEN
!
! One-dimensional plot
!
IF (nx <= 0 ) CALL errore ('pawplot', 'wrong nx', 1)
ALLOCATE ( rhoplot(nx) )
IF ( okpaw ) THEN
WRITE (stdout, '(5x,"Reconstructing all-electron charge (PAW)")')
ALLOCATE ( rhopaw(nx,nspin), r(3,nx) )
DO is = 1, nx
r(:, is) = x0 (:) + (is-1) * e1(:) / (nx-1)
ENDDO
!
IF ( matches ('core',plot) .and. matches ('valence',plot) ) THEN
flag = 1
ELSEIF ( matches ('core',plot) ) THEN
flag =-1
ELSE
flag = 0
ENDIF
CALL PAW_make_ae_charge_ (rho, flag, nx, r, rhopaw )
!
IF (spin_component == 0 .and. nspin ==2 ) THEN
rhoplot(:) = rhopaw(:,1)+ rhopaw(:,2)
ELSE
IF (nspin == 2) current_spin = spin_component
rhoplot(:) = rhopaw(:,current_spin)
ENDIF
DEALLOCATE ( r, rhopaw )
ELSE
rhoplot(:) = 0.0_dp
ENDIF
!
CALL plot_1d_ (nx, x0, e1, rhog, rhoplot, flag, filplot )
!
DEALLOCATE ( rhoplot )
!
ELSEIF ( twodim ) THEN
IF ( abs(e1(1)*e2(1) + e1(2)*e2(2) + e1(3)*e2(3)) > 1d-6) &
CALL errore ('pawplot', 'e1 and e2 are not orthogonal', 1)
IF ( nx <= 0 .or. ny <= 0 ) CALL errore ('pawplot', 'wrong nx or ny', 1)
CALL errore ('pawplot', '2d plot not yet implemented', 2)
ELSEIF (tredim) THEN
IF ( nx <= 0 .or. ny <= 0 .or. nz <=0 ) &
CALL errore ('pawplot', 'wrong nx or ny or nz', 1)
CALL errore ('pawplot', '3d plot not yet implemented', 3)
ENDIF
!
DEALLOCATE (rhog)
END PROGRAM PAWPLOT
!
!-----------------------------------------------------------------------
SUBROUTINE plot_1d_ (nx, x0, e, rhog, rhoplot, flag, filplot )
!-----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY: pi
USE io_global, ONLY : stdout, ionode
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE gvect, ONLY : g, gstart, ngm
USE control_flags, ONLY : gamma_only
IMPLICIT NONE
INTEGER, INTENT(in) :: nx, flag
! number of points along the line
! flag=-1: do not add smooth term
real(DP), INTENT(in) :: e (3), x0 (3)
! vector defining the line
! origin of the line
COMPLEX(DP), INTENT(in) :: rhog (ngm)
! rho in G space
CHARACTER(len=*), INTENT(in) :: filplot
real(DP), INTENT(inout) :: rhoplot(nx)
!
INTEGER :: i, ig, ounit
real(DP) :: rhosum(nx), rhomin, rhomax, x(3), deltax, arg
!
DO i = 1, nx
x(:) = x0 (:) + (i-1) * e (:) / (nx-1)
!
! for each point we compute the charge from the Fourier components
!
rhosum(i) = 0.0_dp
DO ig = gstart, ngm
!
! NB: G are in 2pi/alat units, r are in alat units
!
arg = 2.0_dp*pi* ( x(1)*g(1,ig) + x(2)*g(2,ig) + x(3)*g(3,ig) )
rhosum(i) = rhosum(i) + dble ( rhog (ig) ) * cos (arg) - &
aimag ( rhog (ig) ) * sin (arg)
ENDDO
IF ( gamma_only ) rhosum(i) = 2.0_dp * rhosum(i)
IF ( gstart == 2 ) rhosum(i) = rhosum(i) + dble( rhog (1) )
!
ENDDO
CALL mp_sum( rhosum, intra_pool_comm )
!
IF ( flag /= -1) rhoplot (:) = rhoplot(:) + rhosum(:)
!
! Here we check the value of the resulting charge
!
rhomin = minval ( rhoplot(:) )
rhomax = maxval ( rhoplot(:) )
WRITE(stdout, '(5x,"Min, Max charge: ",2f12.6)') rhomin, rhomax
!
! we print the charge on output
!
IF (ionode) THEN
IF (filplot /= ' ') THEN
ounit = 1
OPEN (unit=ounit, file=filplot, form='formatted', status='unknown')
WRITE( stdout, '(/5x,"Writing data to be plotted to file ",a)') &
trim(filplot)
ELSE
ounit = 6
ENDIF
!
deltax = sqrt(e(1)**2+e(2)**2+e(3)**2) / (nx - 1)
DO i = 1, nx
WRITE (ounit, '(2f20.10)') deltax*dble(i-1), rhoplot(i)
ENDDO
IF (ounit == 1) CLOSE (unit = ounit, status='keep')
ENDIF
RETURN
END SUBROUTINE plot_1d_
espresso-5.1/PP/src/ggen1d.f90 0000644 0001750 0001750 00000003631 12341372773 014111 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE ggen1d (ngm1d, g1d, gg1d, ig1dto3d, nl1d, igtongl1d)
!
! This subroutine is the one dimensional equivalent of the ggen
! routine. It is used to produce the G vectors in the z directions
! to compute and output planar averages of the charge density
! of single levels. It should work in parallel machines.
!
USE kinds, ONLY: DP
USE cell_base, ONLY : at
USE gvect, ONLY: ngm, g, gg, igtongl
USE fft_base, ONLY: dfftp
IMPLICIT NONE
INTEGER :: ngm1d, ig1dto3d (dfftp%nr3), igtongl1d (dfftp%nr3), nl1d (dfftp%nr3)
! output: the number of 1D G vectors on this processor
! output: correspondence 1D with 3D G vectors
! output: the correspondence with the shells
! output: correspondence 1D FFT mesh G with array
real(DP) :: g1d (3, dfftp%nr3), gg1d (dfftp%nr3)
! output: ngm1d 3D vectors with the 1D G of this
! output: ngm1d scalars with the modulus of 1D G
!
! local variables
!
INTEGER :: ig, ig1d
! counter on 3D vectors
! counter on 1D vectors
real(DP), PARAMETER :: eps = 1.d-12
g1d(:,:) = 0.d0
gg1d(:) = 0.d0
ig1d = 0
DO ig = 1, ngm
IF ( (abs(g(1,ig))dfftp%nr3) CALL errore ('ggen1d', 'too many G', 1)
g1d (3, ig1d) = g (3, ig)
gg1d (ig1d) = gg (ig)
ig1dto3d (ig1d) = ig
nl1d (ig1d) = nint (g (3, ig) * at (3, 3) ) + 1
IF (nl1d (ig1d) <1) nl1d (ig1d) = nl1d (ig1d) + dfftp%nr3
ENDIF
ENDDO
ngm1d = ig1d
DO ig1d = 1, ngm1d
igtongl1d (ig1d) = igtongl (ig1dto3d (ig1d) )
ENDDO
RETURN
END SUBROUTINE ggen1d
espresso-5.1/PP/src/dos.f90 0000644 0001750 0001750 00000011670 12341372773 013533 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!--------------------------------------------------------------------
PROGRAM do_dos
!--------------------------------------------------------------------
!
! Calculates the Density of States (DOS),
! separated into up and down components for LSDA
!
! See files INPUT_DOS.* in Doc/ directory for usage
! IMPORTANT: since v.5 namelist name is &dos and no longer &inputpp
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : prefix, tmp_dir
USE constants, ONLY : rytoev
USE kinds, ONLY : DP
USE klist, ONLY : xk, wk, degauss, ngauss, lgauss, nks, nkstot
USE ktetra, ONLY : ntetra, tetra, ltetra
USE wvfct, ONLY : nbnd, et
USE lsda_mod, ONLY : nspin
USE noncollin_module, ONLY: noncolin
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256) :: fildos, outdir
REAL(DP) :: E, DOSofE (2), DOSint, DeltaE, Emin, Emax, &
degauss1, E_unset=1000000.d0
INTEGER :: ik, n, ndos, ngauss1, ios
NAMELIST /dos/ outdir, prefix, fildos, degauss, ngauss, &
Emin, Emax, DeltaE
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'DOS' )
!
ios = 0
!
IF ( ionode ) THEN
!
! set default values for variables in namelist
!
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
prefix ='pwscf'
fildos =' '
Emin =-E_unset
Emax = E_unset
DeltaE = 0.01d0
ngauss = 0
degauss= 0.d0
!
CALL input_from_file ( )
!
READ (5, dos, iostat=ios )
!
tmp_dir = trimcheck (outdir)
! save the value of degauss and ngauss: they are read from file
degauss1 = degauss
ngauss1 = ngauss
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF (ios /= 0) WRITE (stdout, &
'("*** namelist &inputpp no longer valid: please use &dos instead")')
IF ( ios /= 0 ) CALL errore('dos','reading dos namelist',abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
!
CALL read_xml_file( )
!
IF ( ionode ) THEN
!
IF (nks/=nkstot) &
CALL errore ('dos', 'pools not implemented, or incorrect file read', 1)
!
IF (degauss1/=0.d0) THEN
degauss=degauss1
ngauss =ngauss1
WRITE( stdout,'(/5x,"Gaussian broadening (read from input): ",&
& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
ltetra=.false.
lgauss=.true.
ELSEIF (ltetra) THEN
WRITE( stdout,'(/5x,"Tetrahedra used"/)')
ELSEIF (lgauss) THEN
WRITE( stdout,'(/5x,"Gaussian broadening (read from file): ",&
& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
ELSE
degauss=DeltaE/rytoev
ngauss =0
WRITE( stdout,'(/5x,"Gaussian broadening (default values): ",&
& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
ltetra=.false.
lgauss=.true.
ENDIF
!
! find min and max energy for plot (band extrema if not set)
!
IF ( Emin == -E_unset ) THEN
Emin = MINVAL ( et(1, 1:nks) )
IF ( degauss > 0.0_dp ) Emin = Emin - 3.0_dp * degauss
ELSE
Emin = Emin/rytoev
END IF
IF ( Emax == E_unset ) THEN
Emax = MINVAL ( et(nbnd, 1:nks) )
IF ( degauss > 0.0_dp ) Emax = Emax + 3.0_dp * degauss
ELSE
Emax = Emax/rytoev
END IF
!
DeltaE = DeltaE / rytoev
ndos = nint ( (Emax - Emin) / DeltaE+0.500001d0)
DOSint = 0.d0
!
IF ( fildos == ' ' ) fildos = trim(prefix)//'.dos'
OPEN (unit = 4, file = fildos, status = 'unknown', form = 'formatted')
IF (nspin==1.or.nspin==4) THEN
WRITE(4,'("# E (eV) dos(E) Int dos(E)")')
ELSE
WRITE(4,'("# E (eV) dosup(E) dosdw(E) Int dos(E)")')
ENDIF
DO n= 1, ndos
E = Emin + (n - 1) * DeltaE
IF (ltetra) THEN
CALL dos_t(et,nspin,nbnd, nks,ntetra,tetra, E, DOSofE)
ELSE
CALL dos_g(et,nspin,nbnd, nks,wk,degauss,ngauss, E, DOSofE)
ENDIF
IF (nspin==1.or.nspin==4) THEN
DOSint = DOSint + DOSofE (1) * DeltaE
WRITE (4, '(f7.3,2e12.4)') E * rytoev, DOSofE(1)/rytoev, DOSint
ELSE
DOSint = DOSint + (DOSofE (1) + DOSofE (2) ) * DeltaE
WRITE (4, '(f7.3,3e12.4)') E * rytoev, DOSofE/rytoev, DOSint
ENDIF
ENDDO
CLOSE (unit = 4)
!
ENDIF
!
CALL stop_pp
!
END PROGRAM do_dos
espresso-5.1/PP/src/compute_sigma_avg.f90 0000644 0001750 0001750 00000024142 12341372773 016435 0 ustar mba mba !
! Copyright (C) 2005 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE compute_sigma_avg(sigma_avg,becp_nc,ik,lsigma)
!
! This subroutine calculates the average value of the spin on
! the spinor wavefunctions.
!
USE kinds, ONLY : DP
USE noncollin_module, ONLY : noncolin, npol
USE cell_base, ONLY : alat, at, tpiba, omega
USE spin_orb, ONLY : fcoef
USE uspp, ONLY : nkb,qq,vkb,nhtol,nhtoj,nhtolm,indv
USE uspp_param, ONLY : upf, nh, nhm
USE wvfct, ONLY : nbnd, npwx, npw, igk
USE wavefunctions_module, ONLY : evc, psic_nc
USE klist, ONLY : nks, xk
USE gvect, ONLY : g,gg
USE gvecs, ONLY : nls, nlsm, doublegrid
USE scf, ONLY : rho
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE mp_global, ONLY : me_pool, intra_bgrp_comm
USE mp, ONLY : mp_sum
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces, ONLY : invfft
IMPLICIT NONE
LOGICAL :: lsigma(4)
! if true the expectation value in this direction is calculated
COMPLEX(DP) :: becp_nc(nkb,npol,nbnd)
!
REAL(kind=DP) :: sigma_avg(4,nbnd)
INTEGER :: ik
INTEGER :: ibnd, ig, ir, ijkb0, na, np, ih, ikb, jh
INTEGER :: ipol, kh, kkb, is1, is2, npwi, npwf
INTEGER :: li, mi, lj, mj, mi1, i, j, k, ijk
REAL(DP) :: magtot1(4), magtot2(4)
REAL(DP) :: x0, y0, dx, dy, r_cut, r_aux, xx, yy
COMPLEX(DP), ALLOCATABLE :: be1(:,:), qq_lz(:,:,:)
COMPLEX(DP), ALLOCATABLE :: dfx(:), dfy(:)
COMPLEX(DP) :: c_aux, zdotc
IF (.not.(lsigma(1).or.lsigma(2).or.lsigma(3).or.lsigma(4))) RETURN
ALLOCATE(be1(nhm,2))
ALLOCATE(dfx(dffts%nnr), dfy(dffts%nnr))
ALLOCATE(qq_lz(nhm,nhm,ntyp))
sigma_avg=0.d0
r_cut = 7.d0
x0 = 0.5d0*at(1,1)*alat
y0 = 0.5d0*at(2,2)*alat
dx = at(1,1)*alat/dffts%nr1
dy = at(2,2)*alat/dffts%nr2
qq_lz = 0.d0
DO np=1, ntyp
DO ih = 1, nh (np)
li = nhtol(ih,np)
mi = nhtolm(ih,np) - li**2
IF (mi==2) THEN
mi1 = 3
c_aux = -(0.d0,1.d0)
ELSEIF (mi==3) THEN
mi1 = 2
c_aux = (0.d0,1.d0)
ELSEIF (mi==4) THEN
mi1 = 5
c_aux = -(0.d0,2.d0)
ELSEIF (mi==5) THEN
mi1 = 4
c_aux = (0.d0,2.d0)
ENDIF
DO jh = ih+1, nh (np)
lj = nhtol(jh,np)
mj = nhtolm(jh,np) - lj**2
IF (lj==li.and.mj==mi1) THEN
IF (mj>mi) THEN
r_aux = qq(ih,jh-1,np)
ELSE
r_aux = qq(ih,jh+1,np)
ENDIF
qq_lz(ih,jh,np) = c_aux * r_aux
ENDIF
ENDDO
ENDDO
DO ih = 1, nh (np)
DO jh = 1, ih-1
qq_lz(ih,jh,np) = conjg(qq_lz(jh,ih,np))
ENDDO
ENDDO
ENDDO
DO ibnd = 1, nbnd
rho%of_r = 0.d0
magtot1 = 0.d0
magtot2 = 0.d0
!-- Pseudo part
psic_nc = (0.D0,0.D0)
DO ig = 1, npw
psic_nc(nls(igk(ig)), 1)=evc(ig ,ibnd)
psic_nc(nls(igk(ig)), 2)=evc(ig+npwx,ibnd)
ENDDO
DO ipol=1,npol
CALL invfft ('Wave', psic_nc(:,ipol), dffts)
ENDDO
!
! Calculate the three components of the magnetization
! (stored in rho%of_r(ir,2-4) )
!
IF (lsigma(1)) THEN
DO ir = 1,dffts%nnr
rho%of_r(ir,2) = rho%of_r(ir,2) + 2.D0* &
(REAL(psic_nc(ir,1))*REAL(psic_nc(ir,2)) + &
aimag(psic_nc(ir,1))*aimag(psic_nc(ir,2)))
ENDDO
IF (doublegrid) CALL interpolate( rho%of_r(1,2), rho%of_r(1,2), 1 )
ENDIF
IF (lsigma(2)) THEN
DO ir = 1,dffts%nnr
rho%of_r(ir,3) = rho%of_r(ir,3) + 2.D0* &
(REAL(psic_nc(ir,1))*aimag(psic_nc(ir,2)) - &
REAL(psic_nc(ir,2))*aimag(psic_nc(ir,1)))
ENDDO
IF (doublegrid) CALL interpolate( rho%of_r(1,3), rho%of_r(1,3), 1 )
ENDIF
IF (lsigma(3)) THEN
DO ir = 1,dffts%nnr
rho%of_r(ir,4) = rho%of_r(ir,4) + &
(REAL(psic_nc(ir,1))**2+aimag(psic_nc(ir,1))**2 &
-REAL(psic_nc(ir,2))**2-aimag(psic_nc(ir,2))**2)
ENDDO
IF (doublegrid) CALL interpolate( rho%of_r(1,4), rho%of_r(1,4), 1 )
ENDIF
IF (lsigma(4)) THEN
!-- Calculate pseudo part of L_z
DO ipol = 1, npol
dfx = 0.d0
dfy = 0.d0
npwi=(ipol-1)*npwx+1
npwf=(ipol-1)*npwx+npw
dfx(nls(igk(1:npw))) = (xk(1,ik)+g(1,igk(1:npw)))*tpiba* &
(0.d0,1.d0)*evc(npwi:npwf,ibnd)
dfy(nls(igk(1:npw))) = (xk(2,ik)+g(2,igk(1:npw)))*tpiba* &
(0.d0,1.d0)*evc(npwi:npwf,ibnd)
CALL invfft ('Wave', dfx, dffts)
CALL invfft ('Wave', dfy, dffts)
DO i = 1, dffts%nr1
xx = (i-1)*dx - x0
DO j = 1, dffts%nr2
yy = (j-1)*dy - y0
r_aux = DSQRT (xx**2 + yy**2)
IF (r_aux<=r_cut) THEN
DO k = 1, dffts%npp(me_pool+1)
ijk = i + (j-1)*dffts%nr1x + (k-1)*dffts%nr1x*dffts%nr2x
dfx(ijk) = xx * dfy(ijk) - yy * dfx(ijk)
ENDDO
ELSE
DO k = 1, dffts%npp(me_pool+1)
ijk = i + (j-1)*dffts%nr1x + (k-1)*dffts%nr1x*dffts%nr2x
dfx (ijk) = 0.d0
ENDDO
ENDIF
ENDDO
ENDDO
c_aux = zdotc(dffts%nnr, psic_nc(1,ipol), 1, dfx, 1)
magtot1(4) = magtot1(4) + aimag(c_aux)
ENDDO
CALL mp_sum( magtot1(4), intra_bgrp_comm )
magtot1(4) = magtot1(4)/(dffts%nr1*dffts%nr2*dffts%nr3)
ENDIF
DO ipol=1,3
IF (lsigma(ipol)) THEN
DO ir = 1,dfftp%nnr
magtot1(ipol) = magtot1(ipol) + rho%of_r(ir,ipol+1)
ENDDO
CALL mp_sum( magtot1(ipol), intra_bgrp_comm )
magtot1(ipol) = magtot1(ipol) / ( dfftp%nr1 * dfftp%nr2 * dfftp%nr3 )
ENDIF
ENDDO
!-- Augmentation part
ijkb0 = 0
!
DO np = 1, ntyp
!
IF ( upf(np)%tvanp ) THEN
!
DO na = 1, nat
!
IF (ityp(na)==np) THEN
!
be1 = 0.d0
DO ih = 1, nh(np)
ikb = ijkb0 + ih
IF (upf(np)%has_so) THEN
DO kh = 1, nh(np)
IF ((nhtol(kh,np)==nhtol(ih,np)).and. &
(nhtoj(kh,np)==nhtoj(ih,np)).and. &
(indv(kh,np)==indv(ih,np))) THEN
kkb=ijkb0 + kh
DO is1=1,2
DO is2=1,2
be1(ih,is1)=be1(ih,is1)+ &
fcoef(ih,kh,is1,is2,np)* &
becp_nc(kkb,is2,ibnd)
ENDDO
ENDDO
ENDIF
ENDDO
ELSE
DO is1=1,2
be1(ih,is1) = becp_nc(ikb,is1,ibnd)
ENDDO
ENDIF
ENDDO
IF (lsigma(1)) THEN
DO ih = 1, nh(np)
magtot2(1)=magtot2(1)+ 2.d0*qq(ih,ih,np) &
* REAL( be1(ih,2)*conjg(be1(ih,1)) )
DO jh = ih + 1, nh(np)
magtot2(1)=magtot2(1)+2.d0*qq(ih,jh,np) &
* REAL( be1(jh,2)*conjg(be1(ih,1))+ &
be1(jh,1)*conjg(be1(ih,2)) )
ENDDO
ENDDO
ENDIF
IF (lsigma(2)) THEN
DO ih = 1, nh(np)
magtot2(2)=magtot2(2)+ 2.d0*qq(ih,ih,np)*aimag &
( be1(ih,2)*conjg(be1(ih,1)) )
DO jh = ih + 1, nh(np)
magtot2(2)=magtot2(2) + 2.d0*qq(ih,jh,np)*aimag &
( be1(jh,2) * conjg(be1(ih,1)) &
- be1(jh,1) * conjg(be1(ih,2)) )
ENDDO
ENDDO
ENDIF
IF (lsigma(3)) THEN
DO ih = 1, nh(np)
magtot2(3) = magtot2(3) + qq(ih,ih,np)* &
( abs(be1(ih,1))**2 - abs(be1(ih,2))**2 )
DO jh = ih + 1, nh(np)
magtot2(3) = magtot2(3) + 2.d0*qq(ih,jh,np) &
* REAL( be1(jh,1)*conjg(be1(ih,1)) &
-be1(jh,2)*conjg(be1(ih,2)) )
ENDDO
ENDDO
ENDIF
IF (lsigma(4)) THEN
DO ih = 1, nh(np)
DO jh = ih + 1, nh(np)
magtot2(4)= magtot2(4)+2.d0*REAL(qq_lz(ih,jh,np)* &
( conjg(be1(ih,1))*be1(jh,1) + &
conjg(be1(ih,2))*be1(jh,2) ) )
ENDDO
ENDDO
ENDIF
!
ijkb0 = ijkb0 + nh(np)
!
ENDIF
!
ENDDO
!
ELSE
!
DO na = 1, nat
!
IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np)
!
ENDDO
!
ENDIF
!
ENDDO
DO ipol=1,3
IF (lsigma(ipol)) &
sigma_avg(ipol,ibnd) = 0.5d0 * ( magtot1(ipol) + magtot2(ipol) )
ENDDO
IF (lsigma(4)) &
sigma_avg(4,ibnd) = magtot1(4) + magtot2(4) + sigma_avg(3,ibnd)
ENDDO
DEALLOCATE(be1)
DEALLOCATE(dfx,dfy)
DEALLOCATE(qq_lz)
RETURN
END SUBROUTINE compute_sigma_avg
espresso-5.1/PP/src/wannier_u_matrix.f90 0000644 0001750 0001750 00000004346 12341372773 016323 0 ustar mba mba ! Copyright (C) 2006-2008 Dmitry Korotin dmitry@korotin.name
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE wannier_u_matrix(U,hJ)
USE io_global, ONLY: stdout, ionode, ionode_id
USE io_files
USE kinds, ONLY: DP
USE wannier_new, ONLY: nwan, pp, wannier_occ, wannier_energy,wan_in
IMPLICIT NONE
INTEGER i,j, k,c, iwan, l
real(DP) :: U, hJ, u2(10,10)
INTEGER :: atoms(10)
real(DP) :: rotm(10,10), unew(10,10), tmp
WRITE(stdout,'(5x,a34)') 'Generation of interaction matrix U'
WRITE(stdout,'(5x,a29)') '(works only for nspin=1 case)'
WRITE(stdout,*)
u2 = 0.d0
CALL mk_u(2,5,U,hJ,u2)
!rotation from TB-LMTO basis to our new
rotm = 0.d0
c = 0
DO iwan=1, nwan
DO j=1,wan_in(iwan,1)%ning
IF(wan_in(iwan,1)%ing(j)%l==2) THEN
c = c+1
SELECT CASE(wan_in(iwan,1)%ing(j)%m)
CASE(1)
rotm(c,3) = wan_in(iwan,1)%ing(j)%c
CASE(2)
rotm(c,4) = wan_in(iwan,1)%ing(j)%c
CASE(3)
rotm(c,2) = wan_in(iwan,1)%ing(j)%c
CASE(4)
rotm(c,5) = wan_in(iwan,1)%ing(j)%c
CASE(5)
rotm(c,1) = wan_in(iwan,1)%ing(j)%c
END SELECT
ENDIF
ENDDO
ENDDO
IF(c>5) CALL errore('Too many interactiong atoms - cant construct U matrix',c)
DO i=1,5
DO j=1,5
rotm(i+5,j+5) = rotm(i,j)
ENDDO
ENDDO
DO i = 1,10
DO j = 1, 10
tmp = 0.d0
DO k=1,10
DO l=1,10
tmp=tmp+rotm(i,k)*u2(k,l)*rotm(j,l)
ENDDO
ENDDO
unew(i,j)=tmp
ENDDO
ENDDO
!output
DO i=1,c
WRITE(stdout,'(5x,10f5.2)') (unew(i,j),j=1,c), (unew(i,j+5),j=1,c)
ENDDO
DO i=6,5+c
WRITE(stdout,'(5x,10f5.2)') (unew(i,j),j=1,c), (unew(i,j+5),j=1,c)
ENDDO
WRITE(stdout,*)
OPEN(70,file='umatrix',status='unknown',form='formatted')
DO i=1,c
WRITE(70,'(10f5.2)') (unew(i,j),j=1,c), (unew(i,j+5),j=1,c)
ENDDO
DO i=6,5+c
WRITE(70,'(10f5.2)') (unew(i,j),j=1,c), (unew(i,j+5),j=1,c)
ENDDO
WRITE(70,*)
CLOSE(70)
END SUBROUTINE wannier_u_matrix
espresso-5.1/PP/src/local_dos.f90 0000644 0001750 0001750 00000042120 12341372773 014677 0 ustar mba mba !
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!--------------------------------------------------------------------
SUBROUTINE local_dos (iflag, lsign, kpoint, kband, spin_component, &
emin, emax, dos)
!--------------------------------------------------------------------
!
! iflag=0: calculates |psi|^2 for band "kband" at point "kpoint"
! iflag=1: calculates the local density of state at e_fermi
! (only for metals)
! iflag=2: calculates the local density of electronic entropy
! (only for metals with fermi spreading)
! iflag=3: calculates the integral of local dos from "emin" to "emax"
! (emin, emax in Ry)
!
! lsign: if true and k=gamma and iflag=0, write |psi|^2 * sign(psi)
! spin_component: for iflag=3 and LSDA calculations only
! 0 for up+down dos, 1 for up dos, 2 for down dos
!
USE kinds, ONLY : DP
USE cell_base, ONLY : omega, tpiba2
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE ener, ONLY : ef
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvect, ONLY : nl, ngm, g
USE gvecs, ONLY : nls, nlsm, doublegrid
USE klist, ONLY : lgauss, degauss, ngauss, nks, wk, xk, nkstot
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
USE scf, ONLY : rho
USE symme, ONLY : sym_rho, sym_rho_init
USE uspp, ONLY : nkb, vkb, becsum, nhtol, nhtoj, indv
USE uspp_param, ONLY : upf, nh, nhm
USE wavefunctions_module, ONLY : evc, psic, psic_nc
USE wvfct, ONLY : nbnd, npwx, npw, igk, wg, et, g2kin, ecutwfc
USE control_flags, ONLY : gamma_only
USE noncollin_module, ONLY : noncolin, npol
USE spin_orb, ONLY : lspinorb, fcoef
USE io_files, ONLY : iunwfc, nwordwfc
USE mp_global, ONLY : me_pool, nproc_pool, my_pool_id, npool
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
USE becmod, ONLY : calbec
USE control_flags, ONLY : tqr
USE realus, ONLY : addusdens_r
IMPLICIT NONE
!
! input variables
!
INTEGER, INTENT(in) :: iflag, kpoint, kband, spin_component
LOGICAL, INTENT(in) :: lsign
real(DP), INTENT(in) :: emin, emax
!
real(DP), INTENT(out) :: dos (dfftp%nnr)
!
! local variables
!
INTEGER :: ikb, jkb, ijkb0, ih, jh, kh, na, ijh, np
! counters for US PPs
INTEGER :: ir, is, ig, ibnd, ik, irm, isup, isdw, ipol, kkb, is1, is2
! counters
real(DP) :: w, w1, modulus
real(DP), ALLOCATABLE :: rbecp(:,:), segno(:), maxmod(:)
COMPLEX(DP), ALLOCATABLE :: becp(:,:), &
becp_nc(:,:,:), be1(:,:), be2(:,:)
INTEGER :: who_calculate, iproc
COMPLEX(DP) :: phase
real(DP), EXTERNAL :: w0gauss, w1gauss
LOGICAL :: i_am_the_pool
INTEGER :: which_pool, kpoint_pool
!
! input checks
!
IF (noncolin.and. lsign) CALL errore('local_dos','not available',1)
IF (noncolin.and. gamma_only) CALL errore('local_dos','not available',1)
!
IF ( (iflag == 0) .and. ( kband < 1 .or. kband > nbnd ) ) &
CALL errore ('local_dos', 'wrong band specified', 1)
IF ( (iflag == 0) .and. ( kpoint < 1 .or. kpoint > nkstot ) ) &
CALL errore ('local_dos', 'wrong kpoint specified', 1)
IF (lsign) THEN
IF (iflag /= 0) CALL errore ('local_dos', 'inconsistent flags', 1)
IF (sqrt(xk(1,kpoint)**2+xk(2,kpoint)**2+xk(3,kpoint)**2) > 1d-9 ) &
CALL errore ('local_dos', 'k must be zero', 1)
ENDIF
!
IF (gamma_only) THEN
ALLOCATE (rbecp(nkb,nbnd))
ELSE
IF (noncolin) THEN
ALLOCATE (becp_nc(nkb,npol,nbnd))
IF (lspinorb) THEN
ALLOCATE(be1(nhm,2))
ALLOCATE(be2(nhm,2))
ENDIF
ELSE
ALLOCATE (becp(nkb,nbnd))
ENDIF
ENDIF
rho%of_r(:,:) = 0.d0
dos(:) = 0.d0
becsum(:,:,:) = 0.d0
IF (lsign) ALLOCATE(segno(dfftp%nnr))
!
! calculate the correct weights
!
IF (iflag /= 0.and. iflag /=3 .and. .not.lgauss) CALL errore ('local_dos', &
'gaussian broadening needed', 1)
IF (iflag == 2 .and. ngauss /= -99) CALL errore ('local_dos', &
' beware: not using Fermi-Dirac function ', - ngauss)
DO ik = 1, nks
DO ibnd = 1, nbnd
IF (iflag == 0) THEN
wg (ibnd, ik) = 0.d0
ELSEIF (iflag == 1) THEN
wg (ibnd, ik) = wk (ik) * w0gauss ( (ef - et (ibnd, ik) ) &
/ degauss, ngauss) / degauss
ELSEIF (iflag == 2) THEN
wg (ibnd, ik) = - wk (ik) * w1gauss ( (ef - et (ibnd, ik) ) &
/ degauss, ngauss)
ELSEIF (iflag == 3) THEN
IF (et (ibnd, ik) <= emax .and. et (ibnd, ik) >= emin) THEN
wg (ibnd, ik) = wk (ik)
ELSE
wg (ibnd, ik) = 0.d0
ENDIF
ELSE
CALL errore ('local_dos', ' iflag not allowed', abs (iflag) )
ENDIF
ENDDO
ENDDO
IF (npool>1) THEN
CALL xk_pool( kpoint, nkstot, kpoint_pool, which_pool )
IF (kpoint_pool<1 .or. kpoint_pool> nks) &
CALL errore('local_dos','problems with xk_pool',1)
i_am_the_pool=(my_pool_id==which_pool)
ELSE
i_am_the_pool=.true.
kpoint_pool=kpoint
ENDIF
IF (iflag == 0.and.i_am_the_pool) wg (kband, kpoint_pool) = 1.d0
!
! here we sum for each k point the contribution
! of the wavefunctions to the density of states
!
DO ik = 1, nks
IF (ik == kpoint_pool .and.i_am_the_pool.or. iflag /= 0) THEN
IF (lsda) current_spin = isk (ik)
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
IF (gamma_only) THEN
CALL calbec ( npw, vkb, evc, rbecp )
ELSEIF (noncolin) THEN
CALL calbec ( npw, vkb, evc, becp_nc )
ELSE
CALL calbec ( npw, vkb, evc, becp )
ENDIF
!
! here we compute the density of states
!
DO ibnd = 1, nbnd
IF (ibnd == kband .or. iflag /= 0) THEN
IF (noncolin) THEN
psic_nc = (0.d0,0.d0)
DO ig = 1, npw
psic_nc(nls(igk(ig)),1)=evc(ig ,ibnd)
psic_nc(nls(igk(ig)),2)=evc(ig+npwx,ibnd)
ENDDO
DO ipol=1,npol
CALL invfft ('Wave', psic_nc(:,ipol), dffts)
ENDDO
ELSE
psic(1:dffts%nnr) = (0.d0,0.d0)
DO ig = 1, npw
psic (nls (igk (ig) ) ) = evc (ig, ibnd)
ENDDO
IF (gamma_only) THEN
DO ig = 1, npw
psic (nlsm(igk (ig) ) ) = conjg(evc (ig, ibnd))
ENDDO
ENDIF
CALL invfft ('Wave', psic, dffts)
ENDIF
w1 = wg (ibnd, ik) / omega
!
! Compute and save the sign of the wavefunction at the gamma point
!
IF (lsign) THEN
IF (gamma_only) THEN
! psi(r) is real by construction
segno(1:dffts%nnr) = dble(psic(1:dffts%nnr))
ELSE
! determine the phase factor that makes psi(r) real.
ALLOCATE(maxmod(nproc_pool))
maxmod(me_pool+1)=0.0_DP
DO ir = 1, dffts%nnr
modulus=abs(psic(ir))
IF (modulus > maxmod(me_pool+1)) THEN
irm=ir
maxmod(me_pool+1)=modulus
ENDIF
ENDDO
who_calculate=1
#ifdef __MPI
CALL mp_sum(maxmod,intra_pool_comm)
DO iproc=2,nproc_pool
IF (maxmod(iproc)>maxmod(who_calculate)) &
who_calculate=iproc
ENDDO
#endif
IF (maxmod(who_calculate) < 1.d-10) &
CALL errore('local_dos','zero wavefunction',1)
IF (me_pool+1==who_calculate) &
phase = psic(irm)/maxmod(who_calculate)
DEALLOCATE(maxmod)
#ifdef __MPI
CALL mp_bcast(phase,who_calculate-1,intra_pool_comm)
#endif
segno(1:dffts%nnr) = dble( psic(1:dffts%nnr)*conjg(phase) )
ENDIF
IF (doublegrid) CALL interpolate (segno, segno, 1)
segno(:) = sign( 1.d0, segno(:) )
ENDIF
!
IF (noncolin) THEN
DO ipol=1,npol
DO ir=1,dffts%nnr
rho%of_r(ir,current_spin)=rho%of_r(ir,current_spin)+&
w1*(dble(psic_nc(ir,ipol))**2+ &
aimag(psic_nc(ir,ipol))**2)
ENDDO
ENDDO
ELSE
DO ir=1,dffts%nnr
rho%of_r(ir,current_spin)=rho%of_r(ir,current_spin) + &
w1 * (dble( psic (ir) ) **2 + aimag (psic (ir) ) **2)
ENDDO
ENDIF
!
! If we have a US pseudopotential we compute here the becsum term
!
w1 = wg (ibnd, ik)
ijkb0 = 0
DO np = 1, ntyp
IF (upf(np)%tvanp ) THEN
DO na = 1, nat
IF (ityp (na) == np) THEN
IF (noncolin) THEN
IF (upf(np)%has_so) THEN
be1=(0.d0,0.d0)
be2=(0.d0,0.d0)
DO ih = 1, nh(np)
ikb = ijkb0 + ih
DO kh = 1, nh(np)
IF ((nhtol(kh,np)==nhtol(ih,np)).and. &
(nhtoj(kh,np)==nhtoj(ih,np)).and. &
(indv(kh,np)==indv(ih,np))) THEN
kkb=ijkb0 + kh
DO is1=1,2
DO is2=1,2
be1(ih,is1)=be1(ih,is1)+ &
fcoef(ih,kh,is1,is2,np)* &
becp_nc(kkb,is2,ibnd)
be2(ih,is1)=be2(ih,is1)+ &
fcoef(kh,ih,is2,is1,np)* &
conjg(becp_nc(kkb,is2,ibnd))
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
ENDIF
ijh = 1
DO ih = 1, nh (np)
ikb = ijkb0 + ih
IF (upf(np)%has_so) THEN
becsum(ijh,na,1)=becsum(ijh,na,1)+ w1* &
(be1(ih,1)*be2(ih,1)+be1(ih,2)*be2(ih,2))
ELSE
becsum(ijh,na,1) = becsum(ijh,na,1)+ &
w1*(conjg(becp_nc(ikb,1,ibnd))* &
becp_nc(ikb,1,ibnd)+ &
conjg(becp_nc(ikb,2,ibnd))* &
becp_nc(ikb,2,ibnd))
ENDIF
ijh = ijh + 1
DO jh = ih + 1, nh (np)
jkb = ijkb0 + jh
IF (upf(np)%has_so) THEN
becsum(ijh,na,1)=becsum(ijh,na,1) &
+ w1*((be1(jh,1)*be2(ih,1)+ &
be1(jh,2)*be2(ih,2))+ &
(be1(ih,1)*be2(jh,1)+ &
be1(ih,2)*be2(jh,2)) )
ELSE
becsum(ijh,na,1)= becsum(ijh,na,1)+ &
w1*2.d0*dble(conjg(becp_nc(ikb,1,ibnd)) &
*becp_nc(jkb,1,ibnd) + &
conjg(becp_nc(ikb,2,ibnd)) &
*becp_nc(jkb,2,ibnd) )
ENDIF
ijh = ijh + 1
ENDDO
ENDDO
ELSE
ijh = 1
DO ih = 1, nh (np)
ikb = ijkb0 + ih
IF (gamma_only) THEN
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + w1 * &
rbecp(ikb,ibnd)*rbecp(ikb,ibnd)
ELSE
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + w1 * &
dble(conjg(becp(ikb,ibnd))*becp(ikb,ibnd))
ENDIF
ijh = ijh + 1
DO jh = ih + 1, nh (np)
jkb = ijkb0 + jh
IF (gamma_only) THEN
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + 2.d0*w1 * &
rbecp(ikb,ibnd)*rbecp(jkb,ibnd)
ELSE
becsum(ijh,na,current_spin) = &
becsum(ijh,na,current_spin) + 2.d0*w1 * &
dble(conjg(becp(ikb,ibnd))*becp(jkb,ibnd))
ENDIF
ijh = ijh + 1
ENDDO
ENDDO
ENDIF
ijkb0 = ijkb0 + nh (np)
ENDIF
ENDDO
ELSE
DO na = 1, nat
IF (ityp (na) == np) ijkb0 = ijkb0 + nh (np)
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
IF (gamma_only) THEN
DEALLOCATE(rbecp)
ELSE
IF (noncolin) THEN
IF (lspinorb) THEN
DEALLOCATE(be1)
DEALLOCATE(be2)
ENDIF
DEALLOCATE(becp_nc)
ELSE
DEALLOCATE(becp)
ENDIF
ENDIF
IF (doublegrid) THEN
IF (noncolin) THEN
CALL interpolate(rho%of_r, rho%of_r, 1)
ELSE
DO is = 1, nspin
CALL interpolate(rho%of_r(1, is), rho%of_r(1, is), 1)
ENDDO
ENDIF
ENDIF
!
! Here we add the US contribution to the charge
!
if ( tqr ) then
CALL addusdens_r(rho%of_r(:,:),.false.)
else
!
CALL addusdens(rho%of_r(:,:))
!
endif
!
IF (nspin == 1 .or. nspin==4) THEN
is = 1
dos(:) = rho%of_r (:, is)
ELSE
IF ( iflag==3 .and. (spin_component==1 .or. spin_component==2 ) ) THEN
dos(:) = rho%of_r (:, spin_component)
ELSE
isup = 1
isdw = 2
dos(:) = rho%of_r (:, isup) + rho%of_r (:, isdw)
ENDIF
ENDIF
IF (lsign) THEN
dos(:) = dos(:) * segno(:)
DEALLOCATE(segno)
ENDIF
#ifdef __MPI
CALL mp_sum( dos, inter_pool_comm )
#endif
IF (iflag == 0 .or. gamma_only) RETURN
!
! symmetrization of the local dos
!
CALL sym_rho_init ( gamma_only )
!
psic(:) = cmplx ( dos(:), 0.0_dp, kind=dp)
CALL fwfft ('Dense', psic, dfftp)
rho%of_g(:,1) = psic(nl(:))
!
CALL sym_rho (1, rho%of_g)
!
psic(:) = (0.0_dp, 0.0_dp)
psic(nl(:)) = rho%of_g(:,1)
CALL invfft ('Dense', psic, dfftp)
dos(:) = dble(psic(:))
!
RETURN
END SUBROUTINE local_dos
!------------------------------------------------------------------------
SUBROUTINE xk_pool( ik, nkstot, ik_pool, which_pool )
!------------------------------------------------------------------------
!
! This routine is a simplified version of set_kpoint_vars in
! xml_io_files. It recieves the index ik of a k_point in the complete
! k point list and return the index within the pool ik_pool, and
! the number of the pool that has that k point.
!
!
USE mp_global, ONLY : npool, kunit
!
IMPLICIT NONE
INTEGER, INTENT(in) :: ik, nkstot
INTEGER, INTENT(out) :: ik_pool, which_pool
!
INTEGER :: nkl, nkr, nkbl
!
!
IF (npool==1) THEN
which_pool=1
ik_pool=ik
RETURN
ENDIF
!
! ... find out number of k points blocks
!
nkbl = nkstot / kunit
!
! ... k points per pool
!
nkl = kunit * ( nkbl / npool )
!
! ... find out the reminder
!
nkr = ( nkstot - nkl * npool ) / kunit
!
! ... calculate the pool and the index within the pool
!
IF (ik<=nkr*(nkl+1)) THEN
which_pool=(ik-1)/(nkl+1)
ik_pool=ik-which_pool*(nkl+1)
ELSE
which_pool=nkr+(ik-nkr*(nkl+1)-1)/nkl
ik_pool=ik-nkr*(nkl+1)-(which_pool-nkr)*nkl
ENDIF
RETURN
END SUBROUTINE xk_pool
espresso-5.1/PP/src/wannier_ham.f90 0000644 0001750 0001750 00000025427 12341372773 015243 0 ustar mba mba ! Copyright (C) 2006-2008 Dmitry Korotin dmitry@korotin.name
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#define ZERO (0.d0,0.d0)
#define ONE (1.d0,0.d0)
!-----------------------------------------------------------------------
PROGRAM wannier_ham
!-----------------------------------------------------------------------
!
! This program generates Hamiltonian matrix on Wannier-functions basis
USE io_global, ONLY: stdout, ionode, ionode_id
USE kinds, ONLY: DP
USE io_files, ONLY : prefix, tmp_dir
USE wannier_new, ONLY: nwan, use_energy_int
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE read_cards_module, ONLY : read_cards
USE mp_global, ONLY : mp_startup
USE environment, ONLY : environment_start
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256) :: outdir
INTEGER :: ios
LOGICAL :: plot_bands, u_matrix
real(DP) :: U,J
NAMELIST /inputpp/ outdir, prefix, nwan, plot_bands, use_energy_int, u_matrix
NAMELIST /Umatrix/ U,J
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'WANNIER_HAM')
!
ios = 0
!
IF ( ionode ) THEN
!
! set default values for variables in namelist
!
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
prefix ='pwscf'
nwan = 0
plot_bands = .false.
u_matrix=.false.
!
U=0.d0
J=0.d0
!
CALL input_from_file ( )
!
READ (5, inputpp, iostat=ios )
IF(u_matrix) READ (5, Umatrix, iostat=ios )
!
tmp_dir = trimcheck (outdir)
CALL read_cards('WANNIER_AC')
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF ( ios /= 0 ) CALL errore('wannier_ham','reading inputpp namelist',abs(ios))
CALL read_file
CALL openfil_pp
CALL wannier_init(.false.)
CALL new_hamiltonian(plot_bands)
IF(u_matrix) CALL wannier_u_matrix(U,J)
CALL stop_pp
CALL wannier_clean()
END PROGRAM wannier_ham
SUBROUTINE new_hamiltonian(plot_bands)
USE io_global, ONLY: stdout, ionode, ionode_id
USE io_files
USE kinds, ONLY: DP
USE wannier_new, ONLY: nwan, pp, wannier_occ, wannier_energy,wan_in
USE klist, ONLY: nks, xk, wk
USE lsda_mod, ONLY: isk, current_spin, lsda, nspin
USE wvfct, ONLY: nbnd, npwx, igk, npw, g2kin, et, ecutwfc
USE gvect
USE cell_base, ONLY: tpiba2
USE constants, ONLY : rytoev , tpi
USE buffers
USE symm_base, ONLY : nsym
IMPLICIT NONE
LOGICAL :: plot_bands
INTEGER :: i,j,k,ik, n, ios, i1, i2, outfile, n_from, n_to
COMPLEX(DP) :: wan_func(npwx,nwan), ham(nwan,nwan,nspin), v(nwan,nwan)
COMPLEX(DP), ALLOCATABLE :: hamk(:,:,:), hamh(:,:,:)
real(DP), ALLOCATABLE :: ek(:,:)
real(DP) :: e(nwan), x, hoping(3)
! HMLT file unit
outfile = 114
ALLOCATE(ek(nwan,nks))
ALLOCATE(hamk(nwan,nwan,nks))
ALLOCATE(hamh(nwan,nwan,nspin))
hamk = ZERO
hamh = ZERO
hoping(1) = 0.
hoping(2) = 0.
hoping(3) = 0.
ek(:,:) = 0.d0
IF (nsym>1) THEN
WRITE(stdout,'(/5x,a103/)') &
'WARNING: k-points set is in the irreducible brillouin zone.',&
' Wannier energies and occupations are wrong!'
ENDIF
current_spin = 1
CALL init_us_1
CALL init_at_1
! Generating igk for orthoatwfc()
REWIND( iunigk )
DO ik = 1, nks
CALL gk_sort( xk(1,ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin )
IF ( nks > 1 ) WRITE( iunigk ) igk
ENDDO
!
CALL orthoatwfc( .true. )
wan_func = ZERO
pp = ZERO
ham = ZERO
DO ik = 1, nks
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
IF (lsda) current_spin = isk(ik)
CALL wannier_proj(ik,wan_func)
pp = ZERO
CALL get_buffer( pp, nwordwpp, iunwpp, ik)
hamk(:,:,ik) = ZERO
DO i=1, nwan
DO j=1,nwan
n_from = int (wan_in(i,current_spin)%bands_from )
n_to = int (wan_in(i,current_spin)%bands_to )
DO n = n_from, n_to
! On-site hamiltonian
ham(i,j,current_spin) = ham(i,j,current_spin) + &
pp(i,n)*cmplx(et(n,ik),0.d0,kind=DP)*conjg(pp(j,n))*wk(ik)
! Hoping integrals
hamh(i,j,current_spin) = hamh(i,j,current_spin) + &
pp(i,n)*cmplx(et(n,ik),0.d0,kind=DP)*conjg(pp(j,n))*wk(ik)*&
cdexp( (0.d0,1.d0)*tpi* (xk(1,ik)*hoping(1) + &
xk(2,ik)*hoping(2) + xk(3,ik)*hoping(3)) )
! Current k-point hamiltonian
hamk(i,j,ik) = hamk(i,j,ik) + pp(i,n)*conjg(pp(j,n))* &
cmplx(et(n,ik),0.d0,kind=DP)
!Overlap mtrx in current k-point (for debug purposes)
ENDDO
ENDDO
ENDDO
IF (plot_bands) CALL cdiagh(nwan,hamk(:,:,ik),nwan,ek(:,ik),v)
!Hermicity check
DO i=1,nwan
DO j=1,nwan
IF(abs(hamk(i,j,ik)-conjg(hamk(j,i,ik)))>=1.d-8) THEN
WRITE(stdout,'(5x,"Wrong elements", 2i3," in",i4," k-point")') i,j,ik
CALL errore ('wannier_ham', 'Hamiltonian is not hermitian', ik)
ENDIF
ENDDO
ENDDO
ENDDO !ik
!Compute wannier parameters
CALL wannier_occupancies(wannier_occ)
CALL wannier_enrg(wannier_energy)
!output computed
DO j=1, nspin
WRITE(stdout,'(/5x,a4,i2,a)') 'Spin', j,':'
DO i=1, nwan
WRITE(stdout,'(7x,a8,i3)') 'Wannier#',i
WRITE(stdout,'(9x,a11,f5.3)') 'occupation:',wannier_occ(i,i,j)
WRITE(stdout,'(9x,a7,f7.3,a3)') 'energy:',wannier_energy(i,j)*rytoev,' eV'
ENDDO
WRITE(stdout,'(7x,a26/)')'Wannier occupation matrix:'
DO i=1,nwan
WRITE(stdout,'(7x,50f7.3)') (wannier_occ(i,k,j),k=1,nwan)
ENDDO
ENDDO
!end of output
! write HMLT file
OPEN (outfile, file = 'hamilt', status = 'unknown', form = 'formatted', err = 300, iostat = ios)
300 CALL errore ('HMLT', 'Opening hamilt', abs (ios) )
CALL wannier_hamiltonian_JK(nwan,hamk,outfile)
CLOSE(outfile)
IF(nspin==1) THEN
ham = 5.d-1*ham
hamh = 5.d-1*hamh
ENDIF
DO i=1, nspin
WRITE(stdout,*) ' '
CALL cdiagh(nwan,ham(:,:,i),nwan,e,v)
WRITE(stdout,'(5x,a39)') 'Projected Hamiltonian eigenvalues (eV):'
WRITE(stdout,'(6x,a5,i1,4x,50f9.4)') 'spin', i, (e(j)*rytoev,j=1,nwan)
WRITE(stdout,*) ' '
! hopings integrals
IF(any(hoping/=0.d0)) THEN
WRITE(stdout,'(5x,a44,3f6.2,a5)') 'Hopings from the atom in origin to direction', (hoping(j),j=1,3), 'are:'
DO j=1,nwan
WRITE(stdout,'(5x,20f9.5)') (dreal(hamh(j,n,i))*rytoev, n=1, nwan)
ENDDO
WRITE(stdout,*) ' '
ENDIF
! additional check: hamiltonian should be hermitian
IF(sum(dimag(hamh))>=1d-9) THEN
WRITE(stdout,*) 'ATTENTION! Hamiltonian is NOT hermitian'
WRITE(stdout,*) 'Imaginary part is:'
DO j=1,nwan
WRITE(stdout,'(20f9.5)') (dimag(hamh(j,n,i))*rytoev, n=1, nwan)
ENDDO
WRITE(stdout,*) '---'
ENDIF
ENDDO
IF(plot_bands) CALL plot_wannier_bands(ek)
DEALLOCATE(ek)
DEALLOCATE(hamk)
DEALLOCATE(hamh)
END SUBROUTINE new_hamiltonian
SUBROUTINE plot_wannier_bands(ek)
! This routine produces three files wannier_bands.dat, original_bands.dat
! and wannier_bands.plot to visual check how generated Wannier-Hamiltonian
! reproduses original bands structure. To check just type 'gnuplot wannier_bands.plot'
! in your terminal window. Of course one can use another ploting software for that purpose,
! for example 'xmgrace original_bands.dat wannier_bands.dat'
USE constants, ONLY: rytoev
USE io_global, ONLY: stdout, ionode, ionode_id
USE io_files
USE kinds, ONLY: DP
USE klist, ONLY: nks, xk
USE lsda_mod, ONLY: nspin
USE wvfct, ONLY: nbnd, et
USE wannier_new, ONLY: nwan
USE ener, ONLY: ef
IMPLICIT NONE
REAL(DP), INTENT(in) :: ek(nwan,nks)
INTEGER :: i,j,k,ik,ios
REAL(DP) :: x, emax, emin
OPEN (unit = 113, file = 'wannier_bands.dat', status = 'unknown', form = 'formatted', err = 400, iostat = ios)
OPEN (unit = 114, file = 'original_bands.dat', status = 'unknown', form = 'formatted', err = 401, iostat = ios)
OPEN (unit = 115, file = 'wannier_bands.plot', status = 'unknown', form = 'formatted', err = 402, iostat = ios)
400 CALL errore ('plot_wannier_bands', 'wannier_bands.dat', abs (ios) )
401 CALL errore ('plot_wannier_bands', 'original_bands.dat', abs (ios) )
402 CALL errore ('plot_wannier_bands', 'wannier_bands.plot', abs (ios) )
emax = ek(1,1)
emin = ek(1,1)
DO i=1, nwan
x = 0.d0
DO ik=1, nks/nspin
! find limits for pretty plotting
IF (emaxek(i,ik)*rytoev) emin = ek(i,ik)*rytoev
!
WRITE(113,'(2f15.9)') x, ek(i,ik)*rytoev
IF (ik/=nks) THEN
x = x + sqrt((xk(1,ik)-xk(1,ik+1))**2+(xk(2,ik)-xk(2,ik+1))**2+(xk(3,ik)-xk(3,ik+1))**2)
ENDIF
ENDDO
WRITE(113, '(2a)') ' '
ENDDO
DO i=1, nbnd
x = 0.d0
DO ik=1, nks/nspin
WRITE(114,'(2f15.9)') x, et(i,ik)*rytoev
IF (ik/=nks) THEN
x = x + sqrt((xk(1,ik)-xk(1,ik+1))**2+(xk(2,ik)-xk(2,ik+1))**2+(xk(3,ik)-xk(3,ik+1))**2)
ENDIF
ENDDO
WRITE(114, '(2a)') ' '
ENDDO
IF (nspin==2) THEN
DO i=1, nwan
x = 0.d0
DO ik=nks/2+1, nks
! find limits for pretty plotting
IF (emaxek(i,ik)*rytoev) emin = ek(i,ik)*rytoev
!
WRITE(113,'(2f15.9)') x, ek(i,ik)*rytoev
IF (ik/=nks) THEN
x = x + sqrt((xk(1,ik)-xk(1,ik+1))**2+(xk(2,ik)-xk(2,ik+1))**2+(xk(3,ik)-xk(3,ik+1))**2)
ENDIF
ENDDO
WRITE(113, '(2a)') ' '
ENDDO
DO i=1, nbnd
x = 0.d0
DO ik=nks/2+1, nks
WRITE(114,'(2f15.9)') x, et(i,ik)*rytoev
IF (ik/=nks) THEN
x = x + sqrt((xk(1,ik)-xk(1,ik+1))**2+(xk(2,ik)-xk(2,ik+1))**2+(xk(3,ik)-xk(3,ik+1))**2)
ENDIF
ENDDO
WRITE(114, '(2a)') ' '
ENDDO
ENDIF
WRITE(115,*)'reset'
WRITE(115,*)'set term post eps'
WRITE(115,*)'set output "wannier_bands.eps"'
WRITE(115,*)'unset xtics'
WRITE(115,'(a12,f7.3,a,f7.3,a)')'set yrange [',emin-1.5,':',emax+1.5,']'
WRITE(115,*)'set style line 1 lt 1 lc rgb "black" lw 2'
WRITE(115,*)'set style line 2 lt 2 lc rgb "red" lw 2'
WRITE(115,*)'set style line 3 lt 1 lc rgb "green" lw 1'
WRITE(115,*)'set ylabel "Energy (eV)"'
WRITE(115,*)'plot \\'
WRITE(115,*)'"original_bands.dat" title "LDA bands" with lines linestyle 1,\\'
WRITE(115,*)'"wannier_bands.dat" title "Wannier bands" with lines linestyle 2,\\'
WRITE(115,'(f7.3,a44)') ef*rytoev,'title "Fermi energy" with lines linestyle 3'
CLOSE(113)
CLOSE(114)
CLOSE(115)
END SUBROUTINE plot_wannier_bands
espresso-5.1/PP/src/pw2wannier90.f90 0000644 0001750 0001750 00000340330 12341372773 015211 0 ustar mba mba !
! Copyright (C) 2003-2013 Quantum ESPRESSO and Wannier90 groups
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! pw2wannier was written by Stefano de Gironcoli
! with later additions by
! Jonathan Yates - spinors
! Arash Mostofi - gamma point and transport things
! Timo Thonhauser, Graham Lopez, Ivo Souza
! uHu, uIu terms for orbital magnetisation
! please send bugs and comments to
! Jonathan Yates and Arash Mostofi
!
! Known limitations:
! spinors and orbital magnetisation term are not
! yet inplimented for ultrasofts or PAW
!
!
!
module wannier
USE kinds, only : DP
!integer, allocatable :: nnb(:) ! #b (ik)
integer :: nnb ! #b
integer, allocatable :: kpb(:,:) ! k+b (ik,ib)
integer, allocatable :: g_kpb(:,:,:) ! G_k+b (ipol,ik,ib)
integer, allocatable :: ig_(:,:) ! G_k+b (ipol,ik,ib)
integer, allocatable :: lw(:,:), mw(:,:) ! l and m of wannier (16,n_wannier)
integer, allocatable :: num_sph(:) ! num. func. in lin. comb., (n_wannier)
logical, allocatable :: excluded_band(:)
! begin change Lopez, Thonhauser, Souza
integer :: iun_nnkp,iun_mmn,iun_amn,iun_band,iun_spn,iun_plot,iun_parity,&
nnbx,nexband,iun_uhu,&
iun_uIu !ivo
! end change Lopez, Thonhauser, Souza
integer :: n_wannier !number of WF
integer :: n_proj !number of projection
complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier)
integer :: ispinw, ikstart, ikstop, iknum
character(LEN=15) :: wan_mode ! running mode
logical :: logwann, wvfn_formatted, write_unk, &
! begin change Lopez, Thonhauser, Souza
write_amn,write_mmn,reduce_unk,write_spn,&
write_unkg,write_uhu,&
write_uIu, spn_formatted, uHu_formatted, uIu_formatted !ivo
! end change Lopez, Thonhauser, Souza
! input data from nnkp file
real(DP), allocatable :: center_w(:,:) ! center_w(3,n_wannier)
integer, allocatable :: spin_eig(:)
real(DP), allocatable :: spin_qaxis(:,:)
integer, allocatable :: l_w(:), mr_w(:) ! l and mr of wannier (n_wannier) as from table 3.1,3.2 of spec.
integer, allocatable :: r_w(:) ! index of radial function (n_wannier) as from table 3.3 of spec.
real(DP), allocatable :: xaxis(:,:),zaxis(:,:) ! xaxis and zaxis(3,n_wannier)
real(DP), allocatable :: alpha_w(:) ! alpha_w(n_wannier) ( called zona in wannier spec)
!
real(DP), allocatable :: csph(:,:) ! expansion coefficients of gf on QE ylm function (16,n_wannier)
CHARACTER(len=256) :: seedname = 'wannier' ! prepended to file names in wannier90
! For implementation of wannier_lib
integer :: mp_grid(3) ! dimensions of MP k-point grid
real(DP) :: rlatt(3,3),glatt(3,3) ! real and recip lattices (Cartesian co-ords, units of Angstrom)
real(DP), allocatable :: kpt_latt(:,:) ! k-points in crystal co-ords. kpt_latt(3,iknum)
real(DP), allocatable :: atcart(:,:) ! atom centres in Cartesian co-ords and Angstrom units. atcart(3,nat)
integer :: num_bands ! number of bands left after exclusions
character(len=3), allocatable :: atsym(:) ! atomic symbols. atsym(nat)
integer :: num_nnmax=12
complex(DP), allocatable :: m_mat(:,:,:,:), a_mat(:,:,:)
complex(DP), allocatable :: u_mat(:,:,:), u_mat_opt(:,:,:)
logical, allocatable :: lwindow(:,:)
real(DP), allocatable :: wann_centers(:,:),wann_spreads(:)
real(DP) :: spreads(3)
real(DP), allocatable :: eigval(:,:)
logical :: old_spinor_proj ! for compatability for nnkp files prior to W90v2.0
end module wannier
!
!------------------------------------------------------------------------
PROGRAM pw2wannier90
! This is the interface to the Wannier90 code: see http://www.wannier.org
!------------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE mp_global, ONLY : mp_startup
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE cell_base, ONLY : at, bg
USE lsda_mod, ONLY : nspin, isk
USE klist, ONLY : nkstot
USE io_files, ONLY : prefix, tmp_dir
USE noncollin_module, ONLY : noncolin
USE control_flags, ONLY : gamma_only
USE environment,ONLY : environment_start
USE wvfct, ONLY : ecutwfc
USE wannier
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
INTEGER :: ios
CHARACTER(len=4) :: spin_component
CHARACTER(len=256) :: outdir
! these are in wannier module.....-> integer :: ispinw, ikstart, ikstop, iknum
NAMELIST / inputpp / outdir, prefix, spin_component, wan_mode, &
seedname, write_unk, write_amn, write_mmn, write_spn, &
! begin change Lopez, Thonhauser, Souza
wvfn_formatted, reduce_unk, write_unkg, write_uhu,&
write_uIu, spn_formatted, uHu_formatted, uIu_formatted !ivo
! end change Lopez, Thonhauser, Souza
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'PW2WANNIER' )
!
! Read input on i/o node and broadcast to the rest
!
ios = 0
IF(ionode) THEN
!
! Check to see if we are reading from a file
!
CALL input_from_file()
!
! set default values for variables in namelist
!
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
prefix = ' '
seedname = 'wannier'
spin_component = 'none'
wan_mode = 'standalone'
wvfn_formatted = .false.
spn_formatted=.false.
uHu_formatted=.false.
uIu_formatted=.false.
write_unk = .false.
write_amn = .true.
write_mmn = .true.
write_spn = .false.
! begin change Lopez, Thonhauser, Souza
write_uhu = .false.
write_uIu = .false. !ivo
! end change Lopez, Thonhauser, Souza
reduce_unk= .false.
write_unkg= .false.
!
! reading the namelist inputpp
!
READ (5, inputpp, iostat=ios)
!
! Check of namelist variables
!
tmp_dir = trimcheck(outdir)
! back to all nodes
ENDIF
!
CALL mp_bcast(ios,ionode_id, world_comm)
IF (ios /= 0) CALL errore( 'pw2wannier90', 'reading inputpp namelist', abs(ios))
!
! broadcast input variable to all nodes
!
CALL mp_bcast(outdir,ionode_id, world_comm)
CALL mp_bcast(tmp_dir,ionode_id, world_comm)
CALL mp_bcast(prefix,ionode_id, world_comm)
CALL mp_bcast(seedname,ionode_id, world_comm)
CALL mp_bcast(spin_component,ionode_id, world_comm)
CALL mp_bcast(wan_mode,ionode_id, world_comm)
CALL mp_bcast(wvfn_formatted,ionode_id, world_comm)
CALL mp_bcast(write_unk,ionode_id, world_comm)
CALL mp_bcast(write_amn,ionode_id, world_comm)
CALL mp_bcast(write_mmn,ionode_id, world_comm)
! begin change Lopez, Thonhauser, Souza
CALL mp_bcast(write_uhu,ionode_id, world_comm)
CALL mp_bcast(write_uIu,ionode_id, world_comm) !ivo
! end change Lopez, Thonhauser, Souza
CALL mp_bcast(write_spn,ionode_id, world_comm)
CALL mp_bcast(reduce_unk,ionode_id, world_comm)
CALL mp_bcast(write_unkg,ionode_id, world_comm)
!
! Now allocate space for pwscf variables, read and check them.
!
logwann = .true.
WRITE(stdout,*)
WRITE(stdout,*) ' Reading nscf_save data'
CALL read_file
WRITE(stdout,*)
!
IF (noncolin.and.gamma_only) CALL errore('pw2wannier90',&
'Non-collinear and gamma_only not implemented',1)
! Here we should trap restarts from a different number of nodes.
! or attempts at kpoint distribution
!
SELECT CASE ( trim( spin_component ) )
CASE ( 'up' )
WRITE(stdout,*) ' Spin CASE ( up )'
ispinw = 1
ikstart = 1
ikstop = nkstot/2
iknum = nkstot/2
CASE ( 'down' )
WRITE(stdout,*) ' Spin CASE ( down )'
ispinw = 2
ikstart = nkstot/2 + 1
ikstop = nkstot
iknum = nkstot/2
CASE DEFAULT
IF(noncolin) THEN
WRITE(stdout,*) ' Spin CASE ( non-collinear )'
ELSE
WRITE(stdout,*) ' Spin CASE ( default = unpolarized )'
ENDIF
ispinw = 0
ikstart = 1
ikstop = nkstot
iknum = nkstot
END SELECT
!
WRITE(stdout,*)
WRITE(stdout,*) ' Wannier mode is: ',wan_mode
WRITE(stdout,*)
!
IF(wan_mode=='standalone') THEN
!
WRITE(stdout,*) ' -----------------'
WRITE(stdout,*) ' *** Reading nnkp '
WRITE(stdout,*) ' -----------------'
WRITE(stdout,*)
CALL read_nnkp
WRITE(stdout,*) ' Opening pp-files '
CALL openfil_pp
CALL ylm_expansion
WRITE(stdout,*)
WRITE(stdout,*)
IF(write_amn) THEN
WRITE(stdout,*) ' ---------------'
WRITE(stdout,*) ' *** Compute A '
WRITE(stdout,*) ' ---------------'
WRITE(stdout,*)
CALL compute_amn
WRITE(stdout,*)
ELSE
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*) ' *** A matrix is not computed '
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*)
ENDIF
IF(write_mmn) THEN
WRITE(stdout,*) ' ---------------'
WRITE(stdout,*) ' *** Compute M '
WRITE(stdout,*) ' ---------------'
WRITE(stdout,*)
CALL compute_mmn
WRITE(stdout,*)
ELSE
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*) ' *** M matrix is not computed '
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*)
ENDIF
if(noncolin) then
IF(write_spn) THEN
WRITE(stdout,*) ' ------------------'
WRITE(stdout,*) ' *** Compute Spin '
WRITE(stdout,*) ' ------------------'
WRITE(stdout,*)
CALL compute_spin
WRITE(stdout,*)
ELSE
WRITE(stdout,*) ' --------------------------------'
WRITE(stdout,*) ' *** Spin matrix is not computed '
WRITE(stdout,*) ' --------------------------------'
WRITE(stdout,*)
ENDIF
elseif(write_spn) then
write(stdout,*) ' -----------------------------------'
write(stdout,*) ' *** Non-collinear calculation is '
write(stdout,*) ' required for spin '
write(stdout,*) ' term to be computed '
write(stdout,*) ' -----------------------------------'
endif
IF(write_uHu.or.write_uIu) THEN
WRITE(stdout,*) ' ----------------'
WRITE(stdout,*) ' *** Compute Orb '
WRITE(stdout,*) ' ----------------'
WRITE(stdout,*)
CALL compute_orb
WRITE(stdout,*)
ELSE
WRITE(stdout,*) ' -----------------------------------'
WRITE(stdout,*) ' *** Orbital terms are not computed '
WRITE(stdout,*) ' -----------------------------------'
WRITE(stdout,*)
ENDIF
WRITE(stdout,*) ' ----------------'
WRITE(stdout,*) ' *** Write bands '
WRITE(stdout,*) ' ----------------'
WRITE(stdout,*)
CALL write_band
WRITE(stdout,*)
IF(write_unk) THEN
WRITE(stdout,*) ' --------------------'
WRITE(stdout,*) ' *** Write plot info '
WRITE(stdout,*) ' --------------------'
WRITE(stdout,*)
CALL write_plot
WRITE(stdout,*)
ELSE
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*) ' *** Plot info is not printed '
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*)
ENDIF
IF(write_unkg) THEN
WRITE(stdout,*) ' --------------------'
WRITE(stdout,*) ' *** Write parity info '
WRITE(stdout,*) ' --------------------'
WRITE(stdout,*)
CALL write_parity
WRITE(stdout,*)
ELSE
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*) ' *** Parity info is not printed '
WRITE(stdout,*) ' -----------------------------'
WRITE(stdout,*)
ENDIF
WRITE(stdout,*) ' ------------'
WRITE(stdout,*) ' *** Stop pp '
WRITE(stdout,*) ' ------------'
WRITE(stdout,*)
CALL stop_pp
!
ENDIF
!
IF(wan_mode=='library') THEN
!
! seedname='wannier'
WRITE(stdout,*) ' Setting up...'
CALL setup_nnkp
WRITE(stdout,*)
WRITE(stdout,*) ' Opening pp-files '
CALL openfil_pp
WRITE(stdout,*)
WRITE(stdout,*) ' Ylm expansion'
CALL ylm_expansion
WRITE(stdout,*)
CALL compute_amn
CALL compute_mmn
if(noncolin) then
IF(write_spn) THEN
CALL compute_spin
ENDIF
ENDIF
IF(write_uHu.or.write_uIu) THEN
CALL compute_orb
ENDIF
CALL write_band
IF(write_unk) CALL write_plot
IF(write_unkg) THEN
CALL write_parity
ENDIF
CALL run_wannier
CALL lib_dealloc
CALL stop_pp
!
ENDIF
!
IF(wan_mode=='wannier2sic') THEN
!
CALL read_nnkp
CALL wan2sic
!
ENDIF
!
STOP
END PROGRAM pw2wannier90
!
!-----------------------------------------------------------------------
SUBROUTINE lib_dealloc
!-----------------------------------------------------------------------
!
USE wannier
IMPLICIT NONE
DEALLOCATE(m_mat,u_mat,u_mat_opt,a_mat,eigval)
RETURN
END SUBROUTINE lib_dealloc
!
!-----------------------------------------------------------------------
SUBROUTINE setup_nnkp
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE kinds, ONLY : DP
USE constants, ONLY : eps6, tpi, bohr => BOHR_RADIUS_ANGS
USE cell_base, ONLY : at, bg, alat
USE gvect, ONLY : g, gg
USE ions_base, ONLY : nat, tau, ityp, atm
USE klist, ONLY : xk
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_world, ONLY : world_comm
USE wvfct, ONLY : nbnd,npwx
USE control_flags, ONLY : gamma_only
USE noncollin_module, ONLY : noncolin
USE wannier
IMPLICIT NONE
real(DP) :: g_(3), gg_
INTEGER :: ik, ib, ig, iw, ia, indexb, TYPE
INTEGER, ALLOCATABLE :: ig_check(:,:)
real(DP) :: xnorm, znorm, coseno
INTEGER :: exclude_bands(nbnd)
! aam: translations between PW2Wannier90 and Wannier90
! pw2wannier90 <==> Wannier90
! nbnd num_bands_tot
! n_wannier num_wann
! num_bands num_bands
! nat num_atoms
! iknum num_kpts
! rlatt transpose(real_lattice)
! glatt transpose(recip_lattice)
! kpt_latt kpt_latt
! nnb nntot
! kpb nnlist
! g_kpb nncell
! mp_grid mp_grid
! center_w proj_site
! l_w,mr_w,r_w proj_l,proj_m,proj_radial
! xaxis,zaxis proj_x,proj_z
! alpha_w proj_zona
! exclude_bands exclude_bands
! atcart atoms_cart
! atsym atom_symbols
ALLOCATE( kpt_latt(3,iknum) )
ALLOCATE( atcart(3,nat), atsym(nat) )
ALLOCATE( kpb(iknum,num_nnmax), g_kpb(3,iknum,num_nnmax) )
ALLOCATE( center_w(3,nbnd), alpha_w(nbnd), l_w(nbnd), &
mr_w(nbnd), r_w(nbnd), zaxis(3,nbnd), xaxis(3,nbnd) )
ALLOCATE( excluded_band(nbnd) )
! real lattice (Cartesians, Angstrom)
rlatt(:,:) = transpose(at(:,:))*alat*bohr
! reciprocal lattice (Cartesians, Angstrom)
glatt(:,:) = transpose(bg(:,:))*tpi/(alat*bohr)
! convert Cartesian k-points to crystallographic co-ordinates
kpt_latt(:,1:iknum)=xk(:,1:iknum)
CALL cryst_to_cart(iknum,kpt_latt,at,-1)
! atom co-ordinates in Cartesian co-ords and Angstrom units
atcart(:,:) = tau(:,:)*bohr*alat
! atom symbols
DO ia=1,nat
TYPE=ityp(ia)
atsym(ia)=atm(TYPE)
ENDDO
! MP grid dimensions
CALL find_mp_grid()
WRITE(stdout,'(" - Number of atoms is (",i3,")")') nat
#ifdef __WANLIB
IF (ionode) THEN
CALL wannier_setup(seedname,mp_grid,iknum,rlatt, & ! input
glatt,kpt_latt,nbnd,nat,atsym,atcart,gamma_only,noncolin, & ! input
nnb,kpb,g_kpb,num_bands,n_wannier,center_w, & ! output
l_w,mr_w,r_w,zaxis,xaxis,alpha_w,exclude_bands) ! output
ENDIF
#endif
CALL mp_bcast(nnb,ionode_id, world_comm)
CALL mp_bcast(kpb,ionode_id, world_comm)
CALL mp_bcast(g_kpb,ionode_id, world_comm)
CALL mp_bcast(num_bands,ionode_id, world_comm)
CALL mp_bcast(n_wannier,ionode_id, world_comm)
CALL mp_bcast(center_w,ionode_id, world_comm)
CALL mp_bcast(l_w,ionode_id, world_comm)
CALL mp_bcast(mr_w,ionode_id, world_comm)
CALL mp_bcast(r_w,ionode_id, world_comm)
CALL mp_bcast(zaxis,ionode_id, world_comm)
CALL mp_bcast(xaxis,ionode_id, world_comm)
CALL mp_bcast(alpha_w,ionode_id, world_comm)
CALL mp_bcast(exclude_bands,ionode_id, world_comm)
IF(noncolin) THEN
n_proj=n_wannier/2
ELSE
n_proj=n_wannier
ENDIF
ALLOCATE( gf(npwx,n_proj), csph(16,n_proj) )
WRITE(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier
excluded_band(1:nbnd)=.false.
nexband=0
band_loop: DO ib=1,nbnd
indexb=exclude_bands(ib)
IF (indexb>nbnd .or. indexb<0) THEN
CALL errore('setup_nnkp',' wrong excluded band index ', 1)
ELSEIF (indexb==0) THEN
exit band_loop
ELSE
nexband=nexband+1
excluded_band(indexb)=.true.
ENDIF
ENDDO band_loop
IF ( (nbnd-nexband)/=num_bands ) &
CALL errore('setup_nnkp',' something wrong with num_bands',1)
DO iw=1,n_proj
xnorm = sqrt(xaxis(1,iw)*xaxis(1,iw) + xaxis(2,iw)*xaxis(2,iw) + &
xaxis(3,iw)*xaxis(3,iw))
IF (xnorm < eps6) CALL errore ('setup_nnkp',' |xaxis| < eps ',1)
znorm = sqrt(zaxis(1,iw)*zaxis(1,iw) + zaxis(2,iw)*zaxis(2,iw) + &
zaxis(3,iw)*zaxis(3,iw))
IF (znorm < eps6) CALL errore ('setup_nnkp',' |zaxis| < eps ',1)
coseno = (xaxis(1,iw)*zaxis(1,iw) + xaxis(2,iw)*zaxis(2,iw) + &
xaxis(3,iw)*zaxis(3,iw))/xnorm/znorm
IF (abs(coseno) > eps6) &
CALL errore('setup_nnkp',' xaxis and zaxis are not orthogonal !',1)
IF (alpha_w(iw) < eps6) &
CALL errore('setup_nnkp',' zona value must be positive', 1)
! convert wannier center in cartesian coordinates (in unit of alat)
CALL cryst_to_cart( 1, center_w(:,iw), at, 1 )
ENDDO
WRITE(stdout,*) ' - All guiding functions are given '
nnbx=0
nnb=max(nnbx,nnb)
ALLOCATE( ig_(iknum,nnb), ig_check(iknum,nnb) )
DO ik=1, iknum
DO ib = 1, nnb
g_(:) = REAL( g_kpb(:,ik,ib) )
CALL cryst_to_cart (1, g_, bg, 1)
gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3)
ig_(ik,ib) = 0
ig = 1
DO WHILE (gg(ig) <= gg_ + eps6)
IF ( (abs(g(1,ig)-g_(1)) < eps6) .and. &
(abs(g(2,ig)-g_(2)) < eps6) .and. &
(abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig
ig= ig +1
ENDDO
ENDDO
ENDDO
ig_check(:,:) = ig_(:,:)
CALL mp_sum( ig_check, intra_pool_comm )
DO ik=1, iknum
DO ib = 1, nnb
IF (ig_check(ik,ib) ==0) &
CALL errore('setup_nnkp', &
' g_kpb vector is not in the list of Gs', 100*ik+ib )
ENDDO
ENDDO
DEALLOCATE (ig_check)
WRITE(stdout,*) ' - All neighbours are found '
WRITE(stdout,*)
RETURN
END SUBROUTINE setup_nnkp
!
!-----------------------------------------------------------------------
SUBROUTINE run_wannier
!-----------------------------------------------------------------------
!
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE control_flags, ONLY : gamma_only
USE wannier
IMPLICIT NONE
ALLOCATE(u_mat(n_wannier,n_wannier,iknum))
ALLOCATE(u_mat_opt(num_bands,n_wannier,iknum))
ALLOCATE(lwindow(num_bands,iknum))
ALLOCATE(wann_centers(3,n_wannier))
ALLOCATE(wann_spreads(n_wannier))
#ifdef __WANLIB
IF (ionode) THEN
CALL wannier_run(seedname,mp_grid,iknum,rlatt, & ! input
glatt,kpt_latt,num_bands,n_wannier,nnb,nat, & ! input
atsym,atcart,gamma_only,m_mat,a_mat,eigval, & ! input
u_mat,u_mat_opt,lwindow,wann_centers,wann_spreads,spreads) ! output
ENDIF
#endif
CALL mp_bcast(u_mat,ionode_id, world_comm)
CALL mp_bcast(u_mat_opt,ionode_id, world_comm)
CALL mp_bcast(lwindow,ionode_id, world_comm)
CALL mp_bcast(wann_centers,ionode_id, world_comm)
CALL mp_bcast(wann_spreads,ionode_id, world_comm)
CALL mp_bcast(spreads,ionode_id, world_comm)
RETURN
END SUBROUTINE run_wannier
!-----------------------------------------------------------------------
!
SUBROUTINE find_mp_grid()
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout
USE kinds, ONLY: DP
USE wannier
IMPLICIT NONE
! <<>>
INTEGER :: ik,ntemp,ii
real(DP) :: min_k,temp(3,iknum),mpg1
min_k=minval(kpt_latt(1,:))
ii=0
DO ik=1,iknum
IF (kpt_latt(1,ik)==min_k) THEN
ii=ii+1
temp(:,ii)=kpt_latt(:,ik)
ENDIF
ENDDO
ntemp=ii
min_k=minval(temp(2,1:ntemp))
ii=0
DO ik=1,ntemp
IF (temp(2,ik)==min_k) THEN
ii=ii+1
ENDIF
ENDDO
mp_grid(3)=ii
min_k=minval(temp(3,1:ntemp))
ii=0
DO ik=1,ntemp
IF (temp(3,ik)==min_k) THEN
ii=ii+1
ENDIF
ENDDO
mp_grid(2)=ii
IF ( (mp_grid(2)==0) .or. (mp_grid(3)==0) ) &
CALL errore('find_mp_grid',' one or more mp_grid dimensions is zero', 1)
mpg1=iknum/(mp_grid(2)*mp_grid(3))
mp_grid(1) = nint(mpg1)
WRITE(stdout,*)
WRITE(stdout,'(3(a,i3))') ' MP grid is ',mp_grid(1),' x',mp_grid(2),' x',mp_grid(3)
IF (real(mp_grid(1),kind=DP)/=mpg1) &
CALL errore('find_mp_grid',' determining mp_grid failed', 1)
RETURN
END SUBROUTINE find_mp_grid
!-----------------------------------------------------------------------
!
SUBROUTINE read_nnkp
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE kinds, ONLY: DP
USE constants, ONLY : eps6, tpi, bohr => BOHR_RADIUS_ANGS
USE cell_base, ONLY : at, bg, alat
USE gvect, ONLY : g, gg
USE klist, ONLY : nkstot, xk
USE mp, ONLY : mp_bcast, mp_sum
USE mp_global, ONLY : intra_pool_comm
USE mp_world, ONLY : world_comm
USE wvfct, ONLY : npwx, nbnd
USE noncollin_module, ONLY : noncolin
USE wannier
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
real(DP) :: g_(3), gg_
INTEGER :: ik, ib, ig, ipol, iw, idum, indexb
INTEGER numk, i, j
INTEGER, ALLOCATABLE :: ig_check(:,:)
real(DP) :: xx(3), xnorm, znorm, coseno
LOGICAL :: have_nnkp,found
IF (ionode) THEN ! Read nnkp file on ionode only
INQUIRE(file=trim(seedname)//".nnkp",exist=have_nnkp)
IF(.not. have_nnkp) THEN
WRITE(stdout,*) ' Could not find the file '//trim(seedname)//'.nnkp'
STOP
ENDIF
iun_nnkp = find_free_unit()
OPEN (unit=iun_nnkp, file=trim(seedname)//".nnkp",form='formatted')
ENDIF
nnbx=0
! check the information from *.nnkp with the nscf_save data
WRITE(stdout,*) ' Checking info from wannier.nnkp file'
WRITE(stdout,*)
IF (ionode) THEN ! read from ionode only
CALL scan_file_to('real_lattice',found)
if(.not.found) then
WRITE(stdout,*) ' Could not find real_lattice block in '//trim(seedname)//'.nnkp'
STOP
endif
DO j=1,3
READ(iun_nnkp,*) (rlatt(i,j),i=1,3)
DO i = 1,3
rlatt(i,j) = rlatt(i,j)/(alat*bohr)
ENDDO
ENDDO
DO j=1,3
DO i=1,3
IF(abs(rlatt(i,j)-at(i,j))>eps6) THEN
WRITE(stdout,*) ' Something wrong! '
WRITE(stdout,*) ' rlatt(i,j) =',rlatt(i,j), ' at(i,j)=',at(i,j)
STOP
ENDIF
ENDDO
ENDDO
WRITE(stdout,*) ' - Real lattice is ok'
CALL scan_file_to('recip_lattice',found)
if(.not.found) then
WRITE(stdout,*) ' Could not find recip_lattice block in '//trim(seedname)//'.nnkp'
STOP
endif
DO j=1,3
READ(iun_nnkp,*) (glatt(i,j),i=1,3)
DO i = 1,3
glatt(i,j) = (alat*bohr)*glatt(i,j)/tpi
ENDDO
ENDDO
DO j=1,3
DO i=1,3
IF(abs(glatt(i,j)-bg(i,j))>eps6) THEN
WRITE(stdout,*) ' Something wrong! '
WRITE(stdout,*) ' glatt(i,j)=',glatt(i,j), ' bg(i,j)=',bg(i,j)
STOP
ENDIF
ENDDO
ENDDO
WRITE(stdout,*) ' - Reciprocal lattice is ok'
CALL scan_file_to('kpoints',found)
if(.not.found) then
WRITE(stdout,*) ' Could not find kpoints block in '//trim(seedname)//'.nnkp'
STOP
endif
READ(iun_nnkp,*) numk
IF(numk/=iknum) THEN
WRITE(stdout,*) ' Something wrong! '
WRITE(stdout,*) ' numk=',numk, ' iknum=',iknum
STOP
ENDIF
DO i=1,numk
READ(iun_nnkp,*) xx(1), xx(2), xx(3)
CALL cryst_to_cart( 1, xx, bg, 1 )
IF(abs(xx(1)-xk(1,i))>eps6.or. &
abs(xx(2)-xk(2,i))>eps6.or. &
abs(xx(3)-xk(3,i))>eps6) THEN
WRITE(stdout,*) ' Something wrong! '
WRITE(stdout,*) ' k-point ',i,' is wrong'
WRITE(stdout,*) xx(1), xx(2), xx(3)
WRITE(stdout,*) xk(1,i), xk(2,i), xk(3,i)
STOP
ENDIF
ENDDO
WRITE(stdout,*) ' - K-points are ok'
ENDIF ! ionode
! Broadcast
CALL mp_bcast(rlatt,ionode_id, world_comm)
CALL mp_bcast(glatt,ionode_id, world_comm)
IF (ionode) THEN ! read from ionode only
if(noncolin) then
old_spinor_proj=.false.
CALL scan_file_to('spinor_projections',found)
if(.not.found) then
!try old style projections
CALL scan_file_to('projections',found)
if(found) then
old_spinor_proj=.true.
else
WRITE(stdout,*) ' Could not find projections block in '//trim(seedname)//'.nnkp'
STOP
endif
end if
else
CALL scan_file_to('projections',found)
if(.not.found) then
WRITE(stdout,*) ' Could not find projections block in '//trim(seedname)//'.nnkp'
STOP
endif
endif
READ(iun_nnkp,*) n_proj
ENDIF
! Broadcast
CALL mp_bcast(n_proj,ionode_id, world_comm)
CALL mp_bcast(old_spinor_proj,ionode_id, world_comm)
IF(old_spinor_proj) THEN
n_wannier=n_proj*2
ELSE
n_wannier=n_proj
ENDIF
ALLOCATE( center_w(3,n_proj), alpha_w(n_proj), gf(npwx,n_proj), &
l_w(n_proj), mr_w(n_proj), r_w(n_proj), &
zaxis(3,n_proj), xaxis(3,n_proj), csph(16,n_proj) )
if(noncolin.and..not.old_spinor_proj) then
ALLOCATE( spin_eig(n_proj),spin_qaxis(3,n_proj) )
endif
WRITE(stdout,'(" - Number of wannier functions is ok (",i3,")")') n_wannier
IF (ionode) THEN ! read from ionode only
DO iw=1,n_proj
READ(iun_nnkp,*) (center_w(i,iw), i=1,3), l_w(iw), mr_w(iw), r_w(iw)
READ(iun_nnkp,*) (zaxis(i,iw),i=1,3),(xaxis(i,iw),i=1,3),alpha_w(iw)
xnorm = sqrt(xaxis(1,iw)*xaxis(1,iw) + xaxis(2,iw)*xaxis(2,iw) + &
xaxis(3,iw)*xaxis(3,iw))
IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1)
znorm = sqrt(zaxis(1,iw)*zaxis(1,iw) + zaxis(2,iw)*zaxis(2,iw) + &
zaxis(3,iw)*zaxis(3,iw))
IF (znorm < eps6) CALL errore ('read_nnkp',' |zaxis| < eps ',1)
coseno = (xaxis(1,iw)*zaxis(1,iw) + xaxis(2,iw)*zaxis(2,iw) + &
xaxis(3,iw)*zaxis(3,iw))/xnorm/znorm
IF (abs(coseno) > eps6) &
CALL errore('read_nnkp',' xaxis and zaxis are not orthogonal !',1)
IF (alpha_w(iw) < eps6) &
CALL errore('read_nnkp',' zona value must be positive', 1)
! convert wannier center in cartesian coordinates (in unit of alat)
CALL cryst_to_cart( 1, center_w(:,iw), at, 1 )
if(noncolin.and..not.old_spinor_proj) then
READ(iun_nnkp,*) spin_eig(iw),(spin_qaxis(i,iw),i=1,3)
xnorm = sqrt(spin_qaxis(1,iw)*spin_qaxis(1,iw) + spin_qaxis(2,iw)*spin_qaxis(2,iw) + &
spin_qaxis(3,iw)*spin_qaxis(3,iw))
IF (xnorm < eps6) CALL errore ('read_nnkp',' |xaxis| < eps ',1)
spin_qaxis(:,iw)=spin_qaxis(:,iw)/xnorm
endif
ENDDO
ENDIF
WRITE(stdout,*) ' - All guiding functions are given '
! Broadcast
CALL mp_bcast(center_w,ionode_id, world_comm)
CALL mp_bcast(l_w,ionode_id, world_comm)
CALL mp_bcast(mr_w,ionode_id, world_comm)
CALL mp_bcast(r_w,ionode_id, world_comm)
CALL mp_bcast(zaxis,ionode_id, world_comm)
CALL mp_bcast(xaxis,ionode_id, world_comm)
CALL mp_bcast(alpha_w,ionode_id, world_comm)
CALL mp_bcast(spin_eig,ionode_id, world_comm)
CALL mp_bcast(spin_qaxis,ionode_id, world_comm)
!
WRITE(stdout,*)
WRITE(stdout,*) 'Projections:'
DO iw=1,n_proj
WRITE(stdout,'(3f12.6,3i3,f12.6)') &
center_w(1:3,iw),l_w(iw),mr_w(iw),r_w(iw),alpha_w(iw)
ENDDO
IF (ionode) THEN ! read from ionode only
CALL scan_file_to('nnkpts',found)
if(.not.found) then
WRITE(stdout,*) ' Could not find nnkpts block in '//trim(seedname)//'.nnkp'
STOP
endif
READ (iun_nnkp,*) nnb
ENDIF
! Broadcast
CALL mp_bcast(nnb,ionode_id, world_comm)
!
nnbx = max (nnbx, nnb )
!
ALLOCATE ( kpb(iknum,nnbx), g_kpb(3,iknum,nnbx),&
ig_(iknum,nnbx), ig_check(iknum,nnbx) )
! read data about neighbours
WRITE(stdout,*)
WRITE(stdout,*) ' Reading data about k-point neighbours '
WRITE(stdout,*)
IF (ionode) THEN
DO ik=1, iknum
DO ib = 1, nnb
READ(iun_nnkp,*) idum, kpb(ik,ib), (g_kpb(ipol,ik,ib), ipol =1,3)
ENDDO
ENDDO
ENDIF
! Broadcast
CALL mp_bcast(kpb,ionode_id, world_comm)
CALL mp_bcast(g_kpb,ionode_id, world_comm)
DO ik=1, iknum
DO ib = 1, nnb
g_(:) = REAL( g_kpb(:,ik,ib) )
CALL cryst_to_cart (1, g_, bg, 1)
gg_ = g_(1)*g_(1) + g_(2)*g_(2) + g_(3)*g_(3)
ig_(ik,ib) = 0
ig = 1
DO WHILE (gg(ig) <= gg_ + eps6)
IF ( (abs(g(1,ig)-g_(1)) < eps6) .and. &
(abs(g(2,ig)-g_(2)) < eps6) .and. &
(abs(g(3,ig)-g_(3)) < eps6) ) ig_(ik,ib) = ig
ig= ig +1
ENDDO
ENDDO
ENDDO
ig_check(:,:) = ig_(:,:)
CALL mp_sum( ig_check, intra_pool_comm )
DO ik=1, iknum
DO ib = 1, nnb
IF (ig_check(ik,ib) ==0) &
CALL errore('read_nnkp', &
' g_kpb vector is not in the list of Gs', 100*ik+ib )
ENDDO
ENDDO
DEALLOCATE (ig_check)
WRITE(stdout,*) ' All neighbours are found '
WRITE(stdout,*)
ALLOCATE( excluded_band(nbnd) )
IF (ionode) THEN ! read from ionode only
CALL scan_file_to('exclude_bands',found)
if(.not.found) then
WRITE(stdout,*) ' Could not find exclude_bands block in '//trim(seedname)//'.nnkp'
STOP
endif
READ (iun_nnkp,*) nexband
excluded_band(1:nbnd)=.false.
DO i=1,nexband
READ(iun_nnkp,*) indexb
IF (indexb<1 .or. indexb>nbnd) &
CALL errore('read_nnkp',' wrong excluded band index ', 1)
excluded_band(indexb)=.true.
ENDDO
ENDIF
num_bands=nbnd-nexband
! Broadcast
CALL mp_bcast(nexband,ionode_id, world_comm)
CALL mp_bcast(excluded_band,ionode_id, world_comm)
CALL mp_bcast(num_bands,ionode_id, world_comm)
IF (ionode) CLOSE (iun_nnkp) ! ionode only
RETURN
END SUBROUTINE read_nnkp
!
!-----------------------------------------------------------------------
SUBROUTINE scan_file_to (keyword,found)
!-----------------------------------------------------------------------
!
USE wannier, ONLY :iun_nnkp
USE io_global, ONLY : stdout
IMPLICIT NONE
CHARACTER(len=*), intent(in) :: keyword
logical, intent(out) :: found
CHARACTER(len=80) :: line1, line2
!
! by uncommenting the following line the file scan restarts every time
! from the beginning thus making the reading independent on the order
! of data-blocks
! rewind (iun_nnkp)
!
10 CONTINUE
READ(iun_nnkp,*,end=20) line1, line2
IF(line1/='begin') GOTO 10
IF(line2/=keyword) GOTO 10
found=.true.
RETURN
20 found=.false.
rewind (iun_nnkp)
END SUBROUTINE scan_file_to
!
!-----------------------------------------------------------------------
SUBROUTINE compute_mmn
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE kinds, ONLY: DP
USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin
USE control_flags, ONLY : gamma_only
USE wavefunctions_module, ONLY : evc, psic, psic_nc
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvecs, ONLY : nls, nlsm
USE klist, ONLY : nkstot, xk
USE io_files, ONLY : nwordwfc, iunwfc
USE gvect, ONLY : g, ngm, gstart
USE cell_base, ONLY : tpiba2, omega, alat, tpiba, at, bg
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE constants, ONLY : tpi
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : upf, nh, lmaxq
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE wvfct, ONLY : ecutwfc
USE wannier
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP)
!
INTEGER :: mmn_tot, ik, ikp, ipol, ib, npwq, i, m, n
INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt
INTEGER :: ikevc, ikpevcq, s, counter
COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), &
becp2(:,:), Mkb(:,:), aux_nc(:,:)
real(DP), ALLOCATABLE :: rbecp2(:,:)
COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:)
real(DP), ALLOCATABLE :: qg(:), ylm(:,:), dxk(:,:)
INTEGER, ALLOCATABLE :: igkq(:)
COMPLEX(DP) :: mmn, zdotc, phase1
real(DP) :: arg, g_(3)
CHARACTER (len=9) :: cdate,ctime
CHARACTER (len=60) :: header
LOGICAL :: any_uspp
INTEGER :: nn,inn,loop,loop2
LOGICAL :: nn_found
INTEGER :: istart,iend
INTEGER :: ibnd_n, ibnd_m
any_uspp = any(upf(1:ntyp)%tvanp)
IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',&
'NCLS calculation not implimented with USP',1)
ALLOCATE( phase(dffts%nnr), igkq(npwx) )
ALLOCATE( evcq(npol*npwx,nbnd) )
IF(noncolin) THEN
ALLOCATE( aux_nc(npwx,npol) )
ELSE
ALLOCATE( aux(npwx) )
ENDIF
IF (gamma_only) ALLOCATE(aux2(npwx))
IF (wan_mode=='library') ALLOCATE(m_mat(num_bands,num_bands,nnb,iknum))
IF (wan_mode=='standalone') THEN
iun_mmn = find_free_unit()
IF (ionode) OPEN (unit=iun_mmn, file=trim(seedname)//".mmn",form='formatted')
CALL date_and_tim( cdate, ctime )
header='Created on '//cdate//' at '//ctime
IF (ionode) THEN
WRITE (iun_mmn,*) header
WRITE (iun_mmn,*) nbnd-nexband, iknum, nnb
ENDIF
ENDIF
!
! USPP
!
!
IF(any_uspp) THEN
CALL init_us_1
CALL allocate_bec_type ( nkb, nbnd, becp )
IF (gamma_only) THEN
ALLOCATE ( rbecp2(nkb,nbnd))
ELSE
ALLOCATE ( becp2(nkb,nbnd) )
ENDIF
ENDIF
!
! qb is FT of Q(r)
!
nbt = nnb * iknum
!
ALLOCATE( qg(nbt) )
ALLOCATE (dxk(3,nbt))
!
ind = 0
DO ik=1,iknum
DO ib=1,nnb
ind = ind + 1
ikp = kpb(ik,ib)
!
g_(:) = REAL( g_kpb(:,ik,ib) )
CALL cryst_to_cart (1, g_, bg, 1)
dxk(:,ind) = xk(:,ikp) +g_(:) - xk(:,ik)
qg(ind) = dxk(1,ind)*dxk(1,ind)+dxk(2,ind)*dxk(2,ind)+dxk(3,ind)*dxk(3,ind)
ENDDO
! write (stdout,'(i3,12f8.4)') ik, qg((ik-1)*nnb+1:ik*nnb)
ENDDO
!
! USPP
!
IF(any_uspp) THEN
ALLOCATE( ylm(nbt,lmaxq*lmaxq), qgm(nbt) )
ALLOCATE( qb (nkb, nkb, ntyp, nbt) )
!
CALL ylmr2 (lmaxq*lmaxq, nbt, dxk, qg, ylm)
qg(:) = sqrt(qg(:)) * tpiba
!
DO nt = 1, ntyp
IF (upf(nt)%tvanp ) THEN
DO ih = 1, nh (nt)
DO jh = 1, nh (nt)
CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm)
qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt)
ENDDO
ENDDO
ENDIF
ENDDO
!
DEALLOCATE (qg, qgm, ylm )
!
ENDIF
WRITE (stdout,*) "MMN"
!
ALLOCATE( Mkb(nbnd,nbnd) )
!
WRITE(stdout,'(a,i8)') ' iknum = ',iknum
ind = 0
DO ik=1,iknum
WRITE (stdout,'(i8)') ik
ikevc = ik + ikstart - 1
CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 )
CALL gk_sort (xk(1,ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
!
! USPP
!
IF(any_uspp) THEN
CALL init_us_2 (npw, igk, xk(1,ik), vkb)
! below we compute the product of beta functions with |psi>
CALL calbec (npw, vkb, evc, becp)
ENDIF
!
!
!do ib=1,nnb(ik)
DO ib=1,nnb
ind = ind + 1
ikp = kpb(ik,ib)
! read wfc at k+b
ikpevcq = ikp + ikstart - 1
! if(noncolin) then
! call davcio (evcq_nc, 2*nwordwfc, iunwfc, ikpevcq, -1 )
! else
CALL davcio (evcq, 2*nwordwfc, iunwfc, ikpevcq, -1 )
! end if
CALL gk_sort (xk(1,ikp), ngm, g, ecutwfc / tpiba2, npwq, igkq, g2kin)
! compute the phase
phase(:) = (0.d0,0.d0)
IF ( ig_(ik,ib)>0) phase( nls(ig_(ik,ib)) ) = (1.d0,0.d0)
CALL invfft ('Wave', phase, dffts)
!
! USPP
!
IF(any_uspp) THEN
CALL init_us_2 (npwq, igkq, xk(1,ikp), vkb)
! below we compute the product of beta functions with |psi>
IF (gamma_only) THEN
CALL calbec ( npwq, vkb, evcq, rbecp2 )
ELSE
CALL calbec ( npwq, vkb, evcq, becp2 )
ENDIF
ENDIF
!
!
Mkb(:,:) = (0.0d0,0.0d0)
!
IF (any_uspp) THEN
ijkb0 = 0
DO nt = 1, ntyp
IF ( upf(nt)%tvanp ) THEN
DO na = 1, nat
!
arg = dot_product( dxk(:,ind), tau(:,na) ) * tpi
phase1 = cmplx( cos(arg), -sin(arg) ,kind=DP)
!
IF ( ityp(na) == nt ) THEN
DO jh = 1, nh(nt)
jkb = ijkb0 + jh
DO ih = 1, nh(nt)
ikb = ijkb0 + ih
!
DO m = 1,nbnd
IF (excluded_band(m)) CYCLE
IF (gamma_only) THEN
DO n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case
IF (excluded_band(n)) CYCLE
Mkb(m,n) = Mkb(m,n) + &
phase1 * qb(ih,jh,nt,ind) * &
becp%r(ikb,m) * rbecp2(jkb,n)
ENDDO
ELSE
DO n=1,nbnd
IF (excluded_band(n)) CYCLE
Mkb(m,n) = Mkb(m,n) + &
phase1 * qb(ih,jh,nt,ind) * &
conjg( becp%k(ikb,m) ) * becp2(jkb,n)
ENDDO
ENDIF
ENDDO ! m
ENDDO !ih
ENDDO !jh
ijkb0 = ijkb0 + nh(nt)
ENDIF !ityp
ENDDO !nat
ELSE !tvanp
DO na = 1, nat
IF ( ityp(na) == nt ) ijkb0 = ijkb0 + nh(nt)
ENDDO
ENDIF !tvanp
ENDDO !ntyp
ENDIF ! any_uspp
!
!
! loops on bands
!
IF (wan_mode=='standalone') THEN
IF (ionode) WRITE (iun_mmn,'(7i5)') ik, ikp, (g_kpb(ipol,ik,ib), ipol=1,3)
ENDIF
!
DO m=1,nbnd
IF (excluded_band(m)) CYCLE
!
IF(noncolin) THEN
psic_nc(:,:) = (0.d0, 0.d0)
DO ipol=1,2!npol
istart=(ipol-1)*npwx+1
iend=istart+npw-1
psic_nc(nls (igk (1:npw) ),ipol ) = evc(istart:iend, m)
CALL invfft ('Wave', psic_nc(:,ipol), dffts)
psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * &
phase(1:dffts%nnr)
CALL fwfft ('Wave', psic_nc(:,ipol), dffts)
aux_nc(1:npwq,ipol) = psic_nc(nls (igkq(1:npwq) ),ipol )
ENDDO
ELSE
psic(:) = (0.d0, 0.d0)
psic(nls (igk (1:npw) ) ) = evc (1:npw, m)
IF(gamma_only) psic(nlsm(igk (1:npw) ) ) = conjg(evc (1:npw, m))
CALL invfft ('Wave', psic, dffts)
psic(1:dffts%nnr) = psic(1:dffts%nnr) * phase(1:dffts%nnr)
CALL fwfft ('Wave', psic, dffts)
aux(1:npwq) = psic(nls (igkq(1:npwq) ) )
ENDIF
IF(gamma_only) THEN
IF (gstart==2) psic(nlsm(1)) = (0.d0,0.d0)
aux2(1:npwq) = conjg(psic(nlsm(igkq(1:npwq) ) ) )
ENDIF
!
! Mkb(m,n) = Mkb(m,n) + \sum_{ijI} qb_{ij}^I * e^-i(b*tau_I)
! < beta_j,k2 | psi_n,k2 >
!
IF (gamma_only) THEN
DO n=1,m ! Mkb(m,n) is symmetric in m and n for gamma_only case
IF (excluded_band(n)) CYCLE
mmn = zdotc (npwq, aux,1,evcq(1,n),1) &
+ conjg(zdotc(npwq,aux2,1,evcq(1,n),1))
CALL mp_sum(mmn, intra_pool_comm)
Mkb(m,n) = mmn + Mkb(m,n)
IF (m/=n) Mkb(n,m) = Mkb(m,n) ! fill other half of matrix by symmetry
ENDDO
ELSEIF(noncolin) THEN
DO n=1,nbnd
IF (excluded_band(n)) CYCLE
mmn=(0.d0, 0.d0)
! do ipol=1,2
! mmn = mmn+zdotc (npwq, aux_nc(1,ipol),1,evcq_nc(1,ipol,n),1)
mmn = mmn + zdotc (npwq, aux_nc(1,1),1,evcq(1,n),1) &
+ zdotc (npwq, aux_nc(1,2),1,evcq(npwx+1,n),1)
! end do
CALL mp_sum(mmn, intra_pool_comm)
Mkb(m,n) = mmn + Mkb(m,n)
ENDDO
ELSE
DO n=1,nbnd
IF (excluded_band(n)) CYCLE
mmn = zdotc (npwq, aux,1,evcq(1,n),1)
CALL mp_sum(mmn, intra_pool_comm)
Mkb(m,n) = mmn + Mkb(m,n)
ENDDO
ENDIF
ENDDO ! m
ibnd_n = 0
DO n=1,nbnd
IF (excluded_band(n)) CYCLE
ibnd_n = ibnd_n + 1
ibnd_m = 0
DO m=1,nbnd
IF (excluded_band(m)) CYCLE
ibnd_m = ibnd_m + 1
IF (wan_mode=='standalone') THEN
IF (ionode) WRITE (iun_mmn,'(2f18.12)') Mkb(m,n)
ELSEIF (wan_mode=='library') THEN
m_mat(ibnd_m,ibnd_n,ib,ik)=Mkb(m,n)
ELSE
CALL errore('compute_mmn',' value of wan_mode not recognised',1)
ENDIF
ENDDO
ENDDO
ENDDO !ib
ENDDO !ik
IF (ionode .and. wan_mode=='standalone') CLOSE (iun_mmn)
IF (gamma_only) DEALLOCATE(aux2)
DEALLOCATE (Mkb, dxk, phase, igkq)
IF(noncolin) THEN
DEALLOCATE(aux_nc)
ELSE
DEALLOCATE(aux)
ENDIF
DEALLOCATE(evcq)
IF(any_uspp) THEN
DEALLOCATE ( qb)
CALL deallocate_bec_type (becp)
IF (gamma_only) THEN
DEALLOCATE (rbecp2)
ELSE
DEALLOCATE (becp2)
ENDIF
ENDIF
!
WRITE(stdout,*)
WRITE(stdout,*) ' MMN calculated'
RETURN
END SUBROUTINE compute_mmn
!-----------------------------------------------------------------------
SUBROUTINE compute_spin
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE kinds, ONLY: DP
USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin
USE control_flags, ONLY : gamma_only
USE wavefunctions_module, ONLY : evc, psic, psic_nc
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvecs, ONLY : nls, nlsm
USE klist, ONLY : nkstot, xk
USE io_files, ONLY : nwordwfc, iunwfc
USE gvect, ONLY : g, ngm, gstart
USE cell_base, ONLY : tpiba2, omega, alat, tpiba, at, bg
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE constants, ONLY : tpi
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : upf, nh, lmaxq
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE wvfct, ONLY : ecutwfc
USE wannier
! begin change Lopez, Thonhauser, Souza
USE mp, ONLY : mp_barrier
USE scf, ONLY : vrs, vltot, v, kedtau
USE gvecs, ONLY : doublegrid
USE lsda_mod, ONLY : nspin
USE constants, ONLY : rytoev
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP)
!
INTEGER :: mmn_tot, ik, ikp, ipol, ib, npwq, i, m, n
INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt
INTEGER :: ikevc, ikpevcq, s, counter
COMPLEX(DP) :: mmn, zdotc, phase1
real(DP) :: arg, g_(3)
CHARACTER (len=9) :: cdate,ctime
CHARACTER (len=60) :: header
LOGICAL :: any_uspp
INTEGER :: nn,inn,loop,loop2
LOGICAL :: nn_found
INTEGER :: istart,iend
COMPLEX(DP) :: sigma_x,sigma_y,sigma_z,cdum1,cdum2
complex(DP), allocatable :: spn(:,:)
any_uspp = any(upf(1:ntyp)%tvanp)
IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',&
'NCLS calculation not implemented with USP',1)
if (write_spn) allocate(spn(3,(num_bands*(num_bands+1))/2))
!ivo
! not sure this is really needed
if((write_spn.or.write_uhu.or.write_uIu).and.wan_mode=='library')&
call errore('pw2wannier90',&
'write_spn, write_uhu, and write_uIu not meant to work library mode',1)
!endivo
IF(write_spn.and.noncolin) THEN
IF (ionode) then
iun_spn = find_free_unit()
CALL date_and_tim( cdate, ctime )
header='Created on '//cdate//' at '//ctime
if(spn_formatted) then
OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='formatted')
WRITE (iun_spn,*) header !ivo
WRITE (iun_spn,*) nbnd-nexband,iknum
else
OPEN (unit=iun_spn, file=trim(seedname)//".spn",form='unformatted')
WRITE (iun_spn) header !ivo
WRITE (iun_spn) nbnd-nexband,iknum
endif
ENDIF
ENDIF
!
WRITE(stdout,'(a,i8)') ' iknum = ',iknum
ind = 0
DO ik=1,iknum
WRITE (stdout,'(i8)') ik
ikevc = ik + ikstart - 1
CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 )
CALL gk_sort (xk(1,ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
IF(write_spn.and.noncolin) THEN
counter=0
DO m=1,nbnd
if(excluded_band(m)) cycle !ivo
DO n=1,m
if(excluded_band(n)) cycle !ivo
cdum1=zdotc(npw,evc(1,n),1,evc(npwx+1,m),1)
call mp_sum(cdum1,intra_pool_comm)
cdum2=zdotc(npw,evc(npwx+1,n),1,evc(1,m),1)
call mp_sum(cdum2,intra_pool_comm)
sigma_x=cdum1+cdum2
sigma_y=cmplx_i*(cdum2-cdum1)
sigma_z=zdotc(npw,evc(1,n),1,evc(1,m),1)&
-zdotc(npw,evc(npwx+1,n),1,evc(npwx+1,m),1)
call mp_sum(sigma_z,intra_pool_comm)
counter=counter+1
spn(1,counter)=sigma_x
spn(2,counter)=sigma_y
spn(3,counter)=sigma_z
ENDDO
ENDDO
if(ionode) then ! root node for i/o
if(spn_formatted) then ! slow formatted way
counter=0
do m=1,num_bands
do n=1,m
counter=counter+1
do s=1,3
write(iun_spn,'(2es26.16)') spn(s,counter)
enddo
enddo
enddo
else ! fast unformatted way
write(iun_spn) ((spn(s,m),s=1,3),m=1,((num_bands*(num_bands+1))/2))
endif
endif ! end of root activity
ENDIF
end DO
IF (ionode .and. write_spn .and. noncolin) CLOSE (iun_spn)
if(write_spn.and.noncolin) deallocate(spn)
WRITE(stdout,*)
WRITE(stdout,*) ' SPIN calculated'
RETURN
END SUBROUTINE compute_spin
!-----------------------------------------------------------------------
SUBROUTINE compute_orb
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE kinds, ONLY: DP
USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin
USE control_flags, ONLY : gamma_only
USE wavefunctions_module, ONLY : evc, psic, psic_nc
USE fft_base, ONLY : dffts, dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvecs, ONLY : nls, nlsm
USE klist, ONLY : nkstot, xk
USE io_files, ONLY : nwordwfc, iunwfc
USE gvect, ONLY : g, ngm, gstart
USE cell_base, ONLY : tpiba2, omega, alat, tpiba, at, bg
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE constants, ONLY : tpi
USE uspp, ONLY : nkb, vkb
USE uspp_param, ONLY : upf, nh, lmaxq
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE wvfct, ONLY : ecutwfc
USE wannier
! begin change Lopez, Thonhauser, Souza
USE mp, ONLY : mp_barrier
USE scf, ONLY : vrs, vltot, v, kedtau
USE gvecs, ONLY : doublegrid
USE lsda_mod, ONLY : nspin
USE constants, ONLY : rytoev
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
complex(DP), parameter :: cmplx_i=(0.0_DP,1.0_DP)
!
INTEGER :: mmn_tot, ik, ikp, ipol, ib, npwq, i, m, n
INTEGER :: ikb, jkb, ih, jh, na, nt, ijkb0, ind, nbt
INTEGER :: ikevc, ikpevcq, s, counter
COMPLEX(DP), ALLOCATABLE :: phase(:), aux(:), aux2(:), evcq(:,:), &
becp2(:,:), Mkb(:,:), aux_nc(:,:)
real(DP), ALLOCATABLE :: rbecp2(:,:)
COMPLEX(DP), ALLOCATABLE :: qb(:,:,:,:), qgm(:)
real(DP), ALLOCATABLE :: qg(:), ylm(:,:)
INTEGER, ALLOCATABLE :: igkq(:)
COMPLEX(DP) :: mmn, zdotc, phase1
real(DP) :: arg, g_(3)
CHARACTER (len=9) :: cdate,ctime
CHARACTER (len=60) :: header
LOGICAL :: any_uspp
INTEGER :: nn,inn,loop,loop2
LOGICAL :: nn_found
INTEGER :: istart,iend
! begin change Lopez, Thonhauser, Souza
COMPLEX(DP) :: sigma_x,sigma_y,sigma_z,cdum1,cdum2
integer :: npw_b1, npw_b2, i_b1, i_b2, ikp_b1, ikp_b2
integer, allocatable :: igk_b1(:), igk_b2(:)
complex(DP), allocatable :: evc_b1(:,:),evc_b2(:,:),evc_aux(:,:),H_evc(:,:)
complex(DP), allocatable :: uHu(:,:),uIu(:,:),spn(:,:)
! end change Lopez, Thonhauser, Souza
any_uspp = any(upf(1:ntyp)%tvanp)
IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',&
'NCLS calculation not implimented with USP',1)
ALLOCATE( phase(dffts%nnr) )
ALLOCATE( evcq(npol*npwx,nbnd) )
IF(noncolin) THEN
ALLOCATE( aux_nc(npwx,npol) )
ELSE
ALLOCATE( aux(npwx) )
ENDIF
IF (gamma_only) ALLOCATE(aux2(npwx))
IF (wan_mode=='library') ALLOCATE(m_mat(num_bands,num_bands,nnb,iknum))
if (write_uHu) allocate(uhu(num_bands,num_bands))
if (write_uIu) allocate(uIu(num_bands,num_bands))
!ivo
! not sure this is really needed
if((write_uhu.or.write_uIu).and.wan_mode=='library')&
call errore('pw2wannier90',&
'write_uhu, and write_uIu not meant to work library mode',1)
!endivo
!
!
! begin change Lopez, Thonhauser, Souza
!
!====================================================================
!
! The following code was inserted by Timo Thonhauser, Ivo Souza, and
! Graham Lopez in order to calculate the matrix elements
! necessary for the Wannier interpolation
! of the orbital magnetization
!
!====================================================================
!
!
!
if(write_uHu.or.write_uIu) then !ivo
!
if(gamma_only) call errore('pw2wannier90',&
'write_uHu and write_uIu not yet implemented for gamma_only case',1) !ivo
if(any_uspp) call errore('pw2wannier90',&
'write_uHu and write_uIu not yet implemented with USP',1) !ivo
!
!
allocate(igk_b1(npwx),igk_b2(npwx),evc_b1(npol*npwx,nbnd),&
evc_b2(npol*npwx,nbnd),&
evc_aux(npol*npwx,nbnd))
!
if(write_uHu) then
allocate(H_evc(npol*npwx,nbnd))
write(stdout,*)
write(stdout,*) ' -----------------'
write(stdout,*) ' *** Compute uHu '
write(stdout,*) ' -----------------'
write(stdout,*)
iun_uhu = find_free_unit()
if (ionode) then
CALL date_and_tim( cdate, ctime )
header='Created on '//cdate//' at '//ctime
if(uHu_formatted) then
open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='FORMATTED')
write (iun_uhu,*) header
write (iun_uhu,*) nbnd, iknum, nnb
else
open (unit=iun_uhu, file=TRIM(seedname)//".uHu",form='UNFORMATTED')
write (iun_uhu) header
write (iun_uhu) nbnd, iknum, nnb
endif
endif
endif
if(write_uIu) then
write(stdout,*)
write(stdout,*) ' -----------------'
write(stdout,*) ' *** Compute uIu '
write(stdout,*) ' -----------------'
write(stdout,*)
iun_uIu = find_free_unit()
if (ionode) then
CALL date_and_tim( cdate, ctime )
header='Created on '//cdate//' at '//ctime
if(uIu_formatted) then
open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='FORMATTED')
write (iun_uIu,*) header
write (iun_uIu,*) nbnd, iknum, nnb
else
open (unit=iun_uIu, file=TRIM(seedname)//".uIu",form='UNFORMATTED')
write (iun_uIu) header
write (iun_uIu) nbnd, iknum, nnb
endif
endif
endif
CALL set_vrs(vrs,vltot,v%of_r,kedtau,v%kin_r,dfftp%nnr,nspin,doublegrid)
call allocate_bec_type ( nkb, nbnd, becp )
write(stdout,'(a,i8)') ' iknum = ',iknum
do ik = 1, iknum ! loop over k points
!
write (stdout,'(i8)') ik
!
! sort the wfc at k and set up stuff for h_psi
CALL gk_sort(xk(1,ik), ngm, g, ecutwfc/tpiba2, npw, igk, g2kin)
CALL init_us_2(npw,igk,xk(1,ik),vkb)
!
! compute " H | u_n,k+b2 > "
!
do i_b2 = 1, nnb ! nnb = # of nearest neighbors
!
! read wfc at k+b2
ikp_b2 = kpb(ik,i_b2) ! for kpoint 'ik', index of neighbor 'i_b2'
!
! call davcio (evc_b2, 2*nwordwfc, iunwfc, ikp_b2, -1 ) !ivo
call davcio (evc_b2, 2*nwordwfc, iunwfc, ikp_b2+ikstart-1, -1 ) !ivo
! call gk_sort (xk(1,ikp_b2), ngm, g, ecutwfc/tpiba2, npw_b1, igk_b1, g2kin) !ivo
call gk_sort (xk(1,ikp_b2), ngm, g, ecutwfc/tpiba2, npw_b2, igk_b2, g2kin) !ivo
!
! compute the phase
phase(:) = ( 0.0D0, 0.0D0 )
if (ig_(ik,i_b2)>0) phase( nls(ig_(ik,i_b2)) ) = ( 1.0D0, 0.0D0 )
call invfft('Wave', phase, dffts)
!
! loop on bands
evc_aux = ( 0.0D0, 0.0D0 )
do n = 1, nbnd !ivo replaced dummy m --> n everywhere on this do loop, for consistency w/ band indices in comments
if (excluded_band(n)) cycle
if(noncolin) then
psic_nc = ( 0.0D0, 0.0D0 ) !ivo
do ipol = 1, 2
! psic_nc = ( 0.0D0, 0.0D0 ) !ivo
istart=(ipol-1)*npwx+1
iend=istart+npw_b2-1 !ivo npw_b1 --> npw_b2
psic_nc(nls (igk_b2(1:npw_b2) ),ipol ) = evc_b2(istart:iend, n) !ivo igk_b1, npw_b1 --> igk_b2, npw_b2
! multiply by phase in real space - '1' unless neighbor is in a bordering BZ
call invfft ('Wave', psic_nc(:,ipol), dffts)
psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr))
call fwfft ('Wave', psic_nc(:,ipol), dffts)
! save the result
iend=istart+npw-1
evc_aux(istart:iend,n) = psic_nc(nls (igk(1:npw) ),ipol )
end do
else ! this is modeled after the pre-existing code at 1162
psic = ( 0.0D0, 0.0D0 )
! Graham, changed npw --> npw_b2 on RHS. Do you agree?!
psic(nls (igk_b2(1:npw_b2) ) ) = evc_b2(1:npw_b2, n)
call invfft ('Wave', psic, dffts)
psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr))
call fwfft ('Wave', psic, dffts)
evc_aux(1:npw,n) = psic(nls (igk(1:npw) ) )
end if
end do !n
if(write_uHu) then !ivo
!
! gk_sort overwrites the kinetic energy - recalculate at ik
g2kin(1:npw) = ( ( xk(1,ik) + g(1,igk(1:npw)) )**2 + &
( xk(2,ik) + g(2,igk(1:npw)) )**2 + &
( xk(3,ik) + g(3,igk(1:npw)) )**2 ) * tpiba2
!
CALL h_psi(npwx, npw, nbnd, evc_aux, H_evc)
endif
!
! compute " < u_m,k+b1 | "
!
do i_b1 = 1, nnb
!
! read wfc at k+b1 !ivo replaced k+b2 --> k+b1
ikp_b1 = kpb(ik,i_b1)
! call davcio (evc_b1, 2*nwordwfc, iunwfc, ikp_b1, -1 ) !ivo
call davcio (evc_b1, 2*nwordwfc, iunwfc, ikp_b1+ikstart-1, -1 ) !ivo
! call gk_sort (xk(1,ikp_b1), ngm, g, ecutwfc/tpiba2, npw_b2, igk_b2, g2kin) !ivo
call gk_sort (xk(1,ikp_b1), ngm, g, ecutwfc/tpiba2, npw_b1, igk_b1, g2kin) !ivo
!
! compute the phase
phase(:) = ( 0.0D0, 0.0D0 )
if (ig_(ik,i_b1)>0) phase( nls(ig_(ik,i_b1)) ) = ( 1.0D0, 0.0D0 )
!call cft3s (phase, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2)
call invfft('Wave', phase, dffts)
!
! loop on bands
do m = 1, nbnd
if (excluded_band(m)) cycle
if(noncolin) then
aux_nc = ( 0.0D0, 0.0D0 )
psic_nc = ( 0.0D0, 0.0D0 ) !ivo
do ipol = 1, 2
! psic_nc = ( 0.0D0, 0.0D0 ) !ivo
istart=(ipol-1)*npwx+1
iend=istart+npw_b1-1 !ivo npw_b2 --> npw_b1
psic_nc(nls (igk_b1(1:npw_b1) ),ipol ) = evc_b1(istart:iend, m) !ivo igk_b2,npw_b2 --> igk_b1,npw_b1
! multiply by phase in real space - '1' unless neighbor is in a different BZ
call invfft ('Wave', psic_nc(:,ipol), dffts)
!psic_nc(1:nrxxs,ipol) = psic_nc(1:nrxxs,ipol) * conjg(phase(1:nrxxs))
psic_nc(1:dffts%nnr,ipol) = psic_nc(1:dffts%nnr,ipol) * conjg(phase(1:dffts%nnr))
call fwfft ('Wave', psic_nc(:,ipol), dffts)
! save the result
aux_nc(1:npw,ipol) = psic_nc(nls (igk(1:npw) ),ipol )
end do
else ! this is modeled after the pre-existing code at 1162
aux = ( 0.0D0 )
psic = ( 0.0D0, 0.0D0 )
! Graham, changed npw --> npw_b1 on RHS. Do you agree?!
psic(nls (igk_b1(1:npw_b1) ) ) = evc_b1(1:npw_b1, m) !ivo igk_b2 --> igk_b1
call invfft ('Wave', psic, dffts)
!psic(1:nrxxs) = psic(1:nrxxs) * conjg(phase(1:nrxxs))
psic(1:dffts%nnr) = psic(1:dffts%nnr) * conjg(phase(1:dffts%nnr))
call fwfft ('Wave', psic, dffts)
aux(1:npw) = psic(nls (igk(1:npw) ) )
end if
!
!
if(write_uHu) then !ivo
do n = 1, nbnd ! loop over bands of already computed ket
if (excluded_band(n)) cycle
if(noncolin) then
mmn = zdotc (npw, aux_nc(1,1),1,H_evc(1,n),1) + &
zdotc (npw, aux_nc(1,2),1,H_evc(1+npwx,n),1)
else
mmn = zdotc (npw, aux,1,H_evc(1,n),1)
end if
mmn = mmn * rytoev ! because wannier90 works in eV
call mp_sum(mmn, intra_pool_comm)
! if (ionode) write (iun_uhu) mmn
uHu(n,m)=mmn
!
end do !n
endif
if(write_uIu) then !ivo
do n = 1, nbnd ! loop over bands of already computed ket
if (excluded_band(n)) cycle
if(noncolin) then
mmn = zdotc (npw, aux_nc(1,1),1,evc_aux(1,n),1) + &
zdotc (npw, aux_nc(1,2),1,evc_aux(1+npwx,n),1)
else
mmn = zdotc (npw, aux,1,evc_aux(1,n),1)
end if
call mp_sum(mmn, intra_pool_comm)
! if (ionode) write (iun_uIu) mmn
uIu(n,m)=mmn
!
end do !n
endif
!
end do ! m = 1, nbnd
if (ionode) then ! write the files out to disk
if(write_uhu) then
if(uHu_formatted) then ! slow bulky way for transferable files
do n=1,num_bands
do m=1,num_bands
write(iun_uHu,'(2ES20.10)') uHu(m,n)
enddo
enddo
else ! the fast way
write(iun_uHu) ((uHu(n,m),n=1,num_bands),m=1,num_bands)
endif
endif
if(write_uiu) then
if(uIu_formatted) then ! slow bulky way for transferable files
do n=1,num_bands
do m=1,num_bands
write(iun_uIu,'(2ES20.10)') uIu(m,n)
enddo
enddo
else ! the fast way
write(iun_uIu) ((uIu(n,m),n=1,num_bands),m=1,num_bands)
endif
endif
endif ! end of io
end do ! i_b1
end do ! i_b2
end do ! ik
!
deallocate(igk_b1,igk_b2,evc_b1,evc_b2,evc_aux)
if(write_uHu) then
deallocate(H_evc)
deallocate(uHu)
end if
if(write_uIu) deallocate(uIu)
if (ionode.and.write_uHu) close (iun_uhu) !ivo
if (ionode.and.write_uIu) close (iun_uIu) !ivo
!
else
if(.not.write_uHu) then
write(stdout,*)
write(stdout,*) ' -------------------------------'
write(stdout,*) ' *** uHu matrix is not computed '
write(stdout,*) ' -------------------------------'
write(stdout,*)
endif
if(.not.write_uIu) then
write(stdout,*)
write(stdout,*) ' -------------------------------'
write(stdout,*) ' *** uIu matrix is not computed '
write(stdout,*) ' -------------------------------'
write(stdout,*)
endif
end if
!
!
!
!
!
!
!====================================================================
!
! END_m_orbit
!
!====================================================================
!
! end change Lopez, Thonhauser, Souza
!
!
!
IF (gamma_only) DEALLOCATE(aux2)
DEALLOCATE (phase)
IF(noncolin) THEN
DEALLOCATE(aux_nc)
ELSE
DEALLOCATE(aux)
ENDIF
DEALLOCATE(evcq)
if(write_spn.and.noncolin) deallocate(spn)
IF(any_uspp) THEN
DEALLOCATE ( qb)
CALL deallocate_bec_type (becp)
IF (gamma_only) THEN
DEALLOCATE (rbecp2)
ELSE
DEALLOCATE (becp2)
ENDIF
ENDIF
!
WRITE(stdout,*)
WRITE(stdout,*) ' uHu calculated'
RETURN
END SUBROUTINE compute_orb
!
!-----------------------------------------------------------------------
SUBROUTINE compute_amn
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE kinds, ONLY : DP
USE klist, ONLY : nkstot, xk
USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin
USE control_flags, ONLY : gamma_only
USE wavefunctions_module, ONLY : evc
USE io_files, ONLY : nwordwfc, iunwfc
USE gvect, ONLY : g, ngm, gstart
USE cell_base, ONLY : tpiba2
USE uspp, ONLY : nkb, vkb
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE wannier
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE uspp_param, ONLY : upf
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
USE noncollin_module,ONLY : noncolin, npol
USE wvfct, ONLY : ecutwfc
USE constants, ONLY : eps6
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
COMPLEX(DP) :: amn, zdotc,amn_tmp,fac(2)
real(DP):: ddot
COMPLEX(DP), ALLOCATABLE :: sgf(:,:)
INTEGER :: ik, ibnd, ibnd1, iw,i, ikevc, nt, ipol
CHARACTER (len=9) :: cdate,ctime
CHARACTER (len=60) :: header
LOGICAL :: any_uspp, opnd, exst,spin_z_pos, spin_z_neg
INTEGER :: istart
!nocolin: we have half as many projections g(r) defined as wannier
! functions. We project onto (1,0) (ie up spin) and then onto
! (0,1) to obtain num_wann projections. jry
!call read_gf_definition.....> this is done at the beging
any_uspp =any (upf(1:ntyp)%tvanp)
IF(any_uspp .and. noncolin) CALL errore('pw2wannier90',&
'NCLS calculation not implimented with USP',1)
IF (wan_mode=='library') ALLOCATE(a_mat(num_bands,n_wannier,iknum))
IF (wan_mode=='standalone') THEN
iun_amn = find_free_unit()
IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted')
ENDIF
WRITE (stdout,*) "AMN"
IF (wan_mode=='standalone') THEN
CALL date_and_tim( cdate, ctime )
header='Created on '//cdate//' at '//ctime
IF (ionode) THEN
WRITE (iun_amn,*) header
WRITE (iun_amn,*) nbnd-nexband, iknum, n_wannier
ENDIF
ENDIF
!
ALLOCATE( sgf(npwx,n_proj))
!
IF (any_uspp) THEN
CALL allocate_bec_type ( nkb, n_wannier, becp)
CALL init_us_1
ENDIF
!
WRITE(stdout,'(a,i8)') ' iknum = ',iknum
DO ik=1,iknum
WRITE (stdout,'(i8)') ik
ikevc = ik + ikstart - 1
! if(noncolin) then
! call davcio (evc_nc, 2*nwordwfc, iunwfc, ikevc, -1 )
! else
CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1 )
! end if
CALL gk_sort (xk(1,ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL generate_guiding_functions(ik) ! they are called gf(npw,n_proj)
!
! USPP
!
IF(any_uspp) THEN
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
! below we compute the product of beta functions with trial func.
IF (gamma_only) THEN
CALL calbec ( npw, vkb, gf, becp, n_proj )
ELSE
CALL calbec ( npw, vkb, gf, becp, n_proj )
ENDIF
! and we use it for the product S|trial_func>
CALL s_psi (npwx, npw, n_proj, gf, sgf)
ELSE
sgf(:,:) = gf(:,:)
ENDIF
!
IF(noncolin) THEN
if(old_spinor_proj) then
! we do the projection as g(r)*a(r) and g(r)*b(r)
DO ipol=1,npol
istart = (ipol-1)*npwx + 1
DO iw = 1,n_proj
ibnd1 = 0
DO ibnd = 1,nbnd
IF (excluded_band(ibnd)) CYCLE
amn=(0.0_dp,0.0_dp)
! amn = zdotc(npw,evc_nc(1,ipol,ibnd),1,sgf(1,iw),1)
amn = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1)
CALL mp_sum(amn, intra_pool_comm)
ibnd1=ibnd1+1
IF (wan_mode=='standalone') THEN
IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw+n_proj*(ipol-1), ik, amn
ELSEIF (wan_mode=='library') THEN
a_mat(ibnd1,iw+n_proj*(ipol-1),ik) = amn
ELSE
CALL errore('compute_amn',' value of wan_mode not recognised',1)
ENDIF
ENDDO
ENDDO
ENDDO
ELSE
DO iw = 1,n_proj
spin_z_pos=.false.;spin_z_neg=.false.
! detect if spin quantisation axis is along z
if((abs(spin_qaxis(1,iw)-0.0d0).unkg file
!
iun_parity = find_free_unit()
IF (ionode) THEN
OPEN (unit=iun_parity, file=trim(seedname)//".unkg",form='formatted')
WRITE(stdout,*)"Finding the 32 unkg's per band required for parity signature."
ENDIF
!
! g_abc(:,ipw) are the coordinates of the ipw-th G vector in b1, b2, b3 basis,
! we compute them from g(:,ipw) by multiplying : transpose(at) with g(:,ipw)
!
ALLOCATE(g_abc(3,npw))
DO igv=1,npw
g_abc(:,igk(igv))=matmul(transpose(at),g(:,igk(igv)))
ENDDO
!
! Count and identify the G vectors we will be extracting for each
! cpu.
!
ig_idx=0
num_G = 0
DO igv=1,npw
! 0-th Order
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! 1
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
! 1st Order
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
! 2nd Order
IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! yz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! yz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! z^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
! 3rd Order
IF ( (abs(g_abc(1,igv) - 3.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! x^2y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! x^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! x^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) + 2.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! xy^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) + 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! xz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! xz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 3.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 0.d0 <= eps6) ) THEN ! y^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 1.d0 <= eps6) ) THEN ! y^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 2.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 1.d0 <= eps6) ) THEN ! y^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 2.d0 <= eps6) ) THEN ! yz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and.&
(abs(g_abc(2,igv) - 1.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) + 2.d0 <= eps6) ) THEN ! yz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
IF ( (abs(g_abc(1,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(2,igv) - 0.d0) <= eps6) .and. &
(abs(g_abc(3,igv)) - 3.d0 <= eps6) ) THEN ! z^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
CYCLE
ENDIF
ENDDO
!
! Sum laterally across cpus num_G, so it contains
! the number of g_vectors on each node, and known to all cpus
!
CALL mp_sum(num_G, intra_pool_comm)
IF (ionode) WRITE(iun_parity,*) sum(num_G)
IF (sum(num_G) /= 32) CALL errore('write_parity', 'incorrect number of g-vectors extracted',1)
IF (ionode) THEN
WRITE(stdout,*)' ...done'
WRITE(stdout,*)'G-vector splitting:'
DO i=1,nproc
WRITE(stdout,*)' cpu: ',i-1,' number g-vectors: ',num_G(i)
ENDDO
WRITE(stdout,*)' Collecting g-vectors and writing to file'
ENDIF
!
! Define needed intermediate arrays
!
ALLOCATE(evc_sub(32,nbnd,nproc))
ALLOCATE(evc_sub_gathered(32,nbnd))
ALLOCATE(g_abc_pre_gather(3,32,nproc))
!
! Initialise
!
evc_sub=(0.d0,0.d0)
evc_sub_1D=(0.d0,0.d0)
evc_sub_gathered=(0.d0,0.d0)
g_abc_pre_gather=0
g_abc_1D=0
g_abc_gathered=0
!
! Compute displacements needed for filling evc_sub
!
displ(1)=1
IF (nproc > 1) THEN
DO i=2,nproc
displ(i)=displ(i-1)+num_G(i-1)
ENDDO
ENDIF
!
! Fill evc_sub with required fourier component from each cpu dependent evc
!
DO i=1,num_G(mpime+1)
evc_sub(i+displ(mpime+1)-1,:,mpime+1)=evc(ig_idx(i),:)
ENDDO
!
! g_abc_pre_gather(:,ipw,icpu) are the coordinates of the ipw-th G vector in b1, b2, b3 basis
! on icpu and stored sequencially, ready for a lateral mp_sum
!
DO igv=1,num_G(mpime+1)
g_abc_pre_gather(:,igv+displ(mpime+1)-1,mpime+1)=matmul(transpose(at),g(:,ig_idx(igk(igv))))
ENDDO
!
! Gather evc_sub and g_abc_pre_gather into common arrays to each cpu
!
DO ibnd=1,nbnd
evc_sub_1D=evc_sub(:,ibnd,mpime+1)
CALL mp_sum(evc_sub_1D, intra_pool_comm)
evc_sub_gathered(:,ibnd)=evc_sub_1D
ENDDO
!
DO i=1,3
g_abc_1D=g_abc_pre_gather(i,:,mpime+1)
CALL mp_sum(g_abc_1D, intra_pool_comm)
g_abc_gathered(i,:)=g_abc_1D
ENDDO
!
! Write to file
!
DO ibnd=1,nbnd
DO igv=1,32
IF (ionode) WRITE(iun_parity,'(5i5,2f12.7)') ibnd, igv, nint(g_abc_gathered(1,igv)),&
nint(g_abc_gathered(2,igv)),&
nint(g_abc_gathered(3,igv)),&
real(evc_sub_gathered(igv,ibnd)),&
aimag(evc_sub_gathered(igv,ibnd))
ENDDO
ENDDO
WRITE(stdout,*)' ...done'
!
IF (ionode) CLOSE(unit=iun_parity)
!
DEALLOCATE(evc_sub)
DEALLOCATE(evc_sub_gathered)
DEALLOCATE(g_abc_pre_gather)
END SUBROUTINE write_parity
SUBROUTINE wan2sic
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE io_files, ONLY : iunwfc, nwordwfc, nwordwann
USE cell_base, ONLY : omega, tpiba2
USE gvect, ONLY : g, ngm
USE gvecs, ONLY: nls
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : nbnd, npwx, npw, igk, g2kin, ecutwfc
USE klist, ONLY : nkstot, xk, wk
USE wannier
INTEGER :: i, j, nn, ik, ibnd, iw, ikevc
COMPLEX(DP), ALLOCATABLE :: orbital(:,:), u_matrix(:,:,:)
INTEGER :: iunatsicwfc = 31 ! unit for sic wfc
OPEN (20, file = trim(seedname)//".dat" , form = 'formatted', status = 'unknown')
WRITE(stdout,*) ' wannier plot '
ALLOCATE ( u_matrix( n_wannier, n_wannier, nkstot) )
ALLOCATE ( orbital( npwx, n_wannier) )
!
DO i = 1, n_wannier
DO j = 1, n_wannier
DO ik = 1, nkstot
READ (20, * ) u_matrix(i,j,ik)
!do nn = 1, nnb(ik)
DO nn = 1, nnb
READ (20, * ) ! m_matrix (i,j,nkp,nn)
ENDDO
ENDDO !nkp
ENDDO !j
ENDDO !i
!
DO ik=1,iknum
ikevc = ik + ikstart - 1
CALL davcio (evc, 2*nwordwfc, iunwfc, ikevc, -1)
CALL gk_sort (xk(1,ik), ngm, g, ecutwfc/tpiba2, npw, igk, g2kin)
WRITE(stdout,*) 'npw ',npw
DO iw=1,n_wannier
DO j=1,npw
orbital(j,iw) = (0.0d0,0.0d0)
DO ibnd=1,n_wannier
orbital(j,iw) = orbital(j,iw) + u_matrix(iw,ibnd,ik)*evc(j,ibnd)
WRITE(stdout,*) j, iw, ibnd, ik, orbital(j,iw), &
u_matrix(iw,ibnd,ik), evc(j,ibnd)
ENDDO !ibnd
ENDDO !j
ENDDO !wannier
CALL davcio (orbital, 2*nwordwann, iunatsicwfc, ikevc, +1)
ENDDO ! k-points
DEALLOCATE ( u_matrix)
WRITE(stdout,*) ' dealloc u '
DEALLOCATE ( orbital)
WRITE(stdout,*) ' dealloc orbital '
!
END SUBROUTINE wan2sic
SUBROUTINE ylm_expansion
USE io_global, ONLY : stdout
USE kinds, ONLY : DP
USE random_numbers, ONLY : randy
USE wannier
IMPLICIT NONE
! local variables
INTEGER, PARAMETER :: lmax2=16
INTEGER :: lm, i, ir, iw, m
real(DP) :: capel
real(DP), ALLOCATABLE :: r(:,:), rr(:), rp(:,:), ylm_w(:), ylm(:,:), mly(:,:)
real(DP) :: u(3,3)
ALLOCATE (r(3,lmax2), rp(3,lmax2), rr(lmax2), ylm_w(lmax2))
ALLOCATE (ylm(lmax2,lmax2), mly(lmax2,lmax2) )
! generate a set of nr=lmax2 random vectors
DO ir=1,lmax2
DO i=1,3
r(i,ir) = randy() -0.5d0
ENDDO
ENDDO
rr(:) = r(1,:)*r(1,:) + r(2,:)*r(2,:) + r(3,:)*r(3,:)
!- compute ylm(ir,lm)
CALL ylmr2(lmax2, lmax2, r, rr, ylm)
!- store the inverse of ylm(ir,lm) in mly(lm,ir)
CALL invmat(lmax2, ylm, mly, capel)
!- check that r points are independent
CALL check_inverse(lmax2, ylm, mly)
DO iw=1, n_proj
!- define the u matrix that rotate the reference frame
CALL set_u_matrix (xaxis(:,iw),zaxis(:,iw),u)
!- find rotated r-vectors
rp(:,:) = matmul ( u(:,:) , r(:,:) )
!- set ylm funtion according to wannier90 (l,mr) indexing in the rotaterd points
CALL ylm_wannier(ylm_w,l_w(iw),mr_w(iw),rp,lmax2)
csph(:,iw) = matmul (mly(:,:), ylm_w(:))
! write (stdout,*)
! write (stdout,'(2i4,2(2x,3f6.3))') l_w(iw), mr_w(iw), xaxis(:,iw), zaxis(:,iw)
! write (stdout,'(16i6)') (lm, lm=1,lmax2)
! write (stdout,'(16f6.3)') (csph(lm,iw), lm=1,lmax2)
ENDDO
DEALLOCATE (r, rp, rr, ylm_w, ylm, mly )
RETURN
END SUBROUTINE ylm_expansion
SUBROUTINE check_inverse(lmax2, ylm, mly)
USE kinds, ONLY : DP
USE constants, ONLY : eps8
IMPLICIT NONE
! I/O variables
INTEGER :: lmax2
real(DP) :: ylm(lmax2,lmax2), mly(lmax2,lmax2)
! local variables
real(DP), ALLOCATABLE :: uno(:,:)
real(DP) :: capel
INTEGER :: lm
!
ALLOCATE (uno(lmax2,lmax2) )
uno = matmul(mly, ylm)
capel = 0.d0
DO lm = 1, lmax2
uno(lm,lm) = uno(lm,lm) - 1.d0
ENDDO
capel = capel + sum ( abs(uno(1:lmax2,1:lmax2) ) )
! write (stdout,*) "capel = ", capel
IF (capel > eps8) CALL errore('ylm_expansion', &
' inversion failed: r(*,1:nr) are not all independent !!',1)
DEALLOCATE (uno)
RETURN
END SUBROUTINE check_inverse
SUBROUTINE set_u_matrix(x,z,u)
USE kinds, ONLY : DP
USE constants, ONLY : eps6
IMPLICIT NONE
! I/O variables
real(DP) :: x(3),z(3),u(3,3)
! local variables
real(DP) :: xx, zz, y(3), coseno
xx = sqrt(x(1)*x(1) + x(2)*x(2) + x(3)*x(3))
IF (xx < eps6) CALL errore ('set_u_matrix',' |xaxis| < eps ',1)
! x(:) = x(:)/xx
zz = sqrt(z(1)*z(1) + z(2)*z(2) + z(3)*z(3))
IF (zz < eps6) CALL errore ('set_u_matrix',' |zaxis| < eps ',1)
! z(:) = z(:)/zz
coseno = (x(1)*z(1) + x(2)*z(2) + x(3)*z(3))/xx/zz
IF (abs(coseno) > eps6) CALL errore('set_u_matrix',' xaxis and zaxis are not orthogonal !',1)
y(1) = (z(2)*x(3) - x(2)*z(3))/xx/zz
y(2) = (z(3)*x(1) - x(3)*z(1))/xx/zz
y(3) = (z(1)*x(2) - x(1)*z(2))/xx/zz
u(1,:) = x(:)/xx
u(2,:) = y(:)
u(3,:) = z(:)/zz
! write (stdout,'(3f10.7)') u(:,:)
RETURN
END SUBROUTINE set_u_matrix
SUBROUTINE ylm_wannier(ylm,l,mr,r,nr)
!
! this routine returns in ylm(r) the values at the nr points r(1:3,1:nr)
! of the spherical harmonic identified by indices (l,mr)
! in table 3.1 of the wannierf90 specification.
!
! No reference to the particular ylm ordering internal to Quantum ESPRESSO
! is assumed.
!
! If ordering in wannier90 code is changed or extended this should be the
! only place to be modified accordingly
!
USE kinds, ONLY : DP
USE constants, ONLY : pi, fpi, eps8
IMPLICIT NONE
! I/O variables
!
INTEGER :: l, mr, nr
real(DP) :: ylm(nr), r(3,nr)
!
! local variables
!
real(DP), EXTERNAL :: s, p_z,px,py, dz2, dxz, dyz, dx2my2, dxy
real(DP), EXTERNAL :: fz3, fxz2, fyz2, fzx2my2, fxyz, fxx2m3y2, fy3x2my2
real(DP) :: rr, cost, phi
INTEGER :: ir
real(DP) :: bs2, bs3, bs6, bs12
bs2 = 1.d0/sqrt(2.d0)
bs3=1.d0/sqrt(3.d0)
bs6 = 1.d0/sqrt(6.d0)
bs12 = 1.d0/sqrt(12.d0)
!
IF (l > 3 .or. l < -5 ) CALL errore('ylm_wannier',' l out of range ', 1)
IF (l>=0) THEN
IF (mr < 1 .or. mr > 2*l+1) CALL errore('ylm_wannier','mr out of range' ,1)
ELSE
IF (mr < 1 .or. mr > abs(l)+1 ) CALL errore('ylm_wannier','mr out of range',1)
ENDIF
DO ir=1, nr
rr = sqrt( r(1,ir)*r(1,ir) + r(2,ir)*r(2,ir) + r(3,ir)*r(3,ir) )
IF (rr < eps8) CALL errore('ylm_wannier',' rr too small ',1)
cost = r(3,ir) / rr
!
! beware the arc tan, it is defined modulo pi
!
IF (r(1,ir) > eps8) THEN
phi = atan( r(2,ir)/r(1,ir) )
ELSEIF (r(1,ir) < -eps8 ) THEN
phi = atan( r(2,ir)/r(1,ir) ) + pi
ELSE
phi = sign( pi/2.d0,r(2,ir) )
ENDIF
IF (l==0) THEN ! s orbital
ylm(ir) = s(cost,phi)
ENDIF
IF (l==1) THEN ! p orbitals
IF (mr==1) ylm(ir) = p_z(cost,phi)
IF (mr==2) ylm(ir) = px(cost,phi)
IF (mr==3) ylm(ir) = py(cost,phi)
ENDIF
IF (l==2) THEN ! d orbitals
IF (mr==1) ylm(ir) = dz2(cost,phi)
IF (mr==2) ylm(ir) = dxz(cost,phi)
IF (mr==3) ylm(ir) = dyz(cost,phi)
IF (mr==4) ylm(ir) = dx2my2(cost,phi)
IF (mr==5) ylm(ir) = dxy(cost,phi)
ENDIF
IF (l==3) THEN ! f orbitals
IF (mr==1) ylm(ir) = fz3(cost,phi)
IF (mr==2) ylm(ir) = fxz2(cost,phi)
IF (mr==3) ylm(ir) = fyz2(cost,phi)
IF (mr==4) ylm(ir) = fzx2my2(cost,phi)
IF (mr==5) ylm(ir) = fxyz(cost,phi)
IF (mr==6) ylm(ir) = fxx2m3y2(cost,phi)
IF (mr==7) ylm(ir) = fy3x2my2(cost,phi)
ENDIF
IF (l==-1) THEN ! sp hybrids
IF (mr==1) ylm(ir) = bs2 * ( s(cost,phi) + px(cost,phi) )
IF (mr==2) ylm(ir) = bs2 * ( s(cost,phi) - px(cost,phi) )
ENDIF
IF (l==-2) THEN ! sp2 hybrids
IF (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi)
IF (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi)
IF (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi)
ENDIF
IF (l==-3) THEN ! sp3 hybrids
IF (mr==1) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)+py(cost,phi)+p_z(cost,phi))
IF (mr==2) ylm(ir) = 0.5d0*(s(cost,phi)+px(cost,phi)-py(cost,phi)-p_z(cost,phi))
IF (mr==3) ylm(ir) = 0.5d0*(s(cost,phi)-px(cost,phi)+py(cost,phi)-p_z(cost,phi))
IF (mr==4) ylm(ir) = 0.5d0*(s(cost,phi)-px(cost,phi)-py(cost,phi)+p_z(cost,phi))
ENDIF
IF (l==-4) THEN ! sp3d hybrids
IF (mr==1) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)+bs2*py(cost,phi)
IF (mr==2) ylm(ir) = bs3*s(cost,phi)-bs6*px(cost,phi)-bs2*py(cost,phi)
IF (mr==3) ylm(ir) = bs3*s(cost,phi) +2.d0*bs6*px(cost,phi)
IF (mr==4) ylm(ir) = bs2*p_z(cost,phi)+bs2*dz2(cost,phi)
IF (mr==5) ylm(ir) =-bs2*p_z(cost,phi)+bs2*dz2(cost,phi)
ENDIF
IF (l==-5) THEN ! sp3d2 hybrids
IF (mr==1) ylm(ir) = bs6*s(cost,phi)-bs2*px(cost,phi)-bs12*dz2(cost,phi)+.5d0*dx2my2(cost,phi)
IF (mr==2) ylm(ir) = bs6*s(cost,phi)+bs2*px(cost,phi)-bs12*dz2(cost,phi)+.5d0*dx2my2(cost,phi)
IF (mr==3) ylm(ir) = bs6*s(cost,phi)-bs2*py(cost,phi)-bs12*dz2(cost,phi)-.5d0*dx2my2(cost,phi)
IF (mr==4) ylm(ir) = bs6*s(cost,phi)+bs2*py(cost,phi)-bs12*dz2(cost,phi)-.5d0*dx2my2(cost,phi)
IF (mr==5) ylm(ir) = bs6*s(cost,phi)-bs2*p_z(cost,phi)+bs3*dz2(cost,phi)
IF (mr==6) ylm(ir) = bs6*s(cost,phi)+bs2*p_z(cost,phi)+bs3*dz2(cost,phi)
ENDIF
ENDDO
RETURN
END SUBROUTINE ylm_wannier
!======== l = 0 =====================================================================
FUNCTION s(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) :: s, cost,phi
s = 1.d0/ sqrt(fpi)
RETURN
END FUNCTION s
!======== l = 1 =====================================================================
FUNCTION p_z(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::p_z, cost,phi
p_z = sqrt(3.d0/fpi) * cost
RETURN
END FUNCTION p_z
FUNCTION px(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::px, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
px = sqrt(3.d0/fpi) * sint * cos(phi)
RETURN
END FUNCTION px
FUNCTION py(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::py, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
py = sqrt(3.d0/fpi) * sint * sin(phi)
RETURN
END FUNCTION py
!======== l = 2 =====================================================================
FUNCTION dz2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::dz2, cost, phi
dz2 = sqrt(1.25d0/fpi) * (3.d0* cost*cost-1.d0)
RETURN
END FUNCTION dz2
FUNCTION dxz(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::dxz, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
dxz = sqrt(15.d0/fpi) * sint*cost * cos(phi)
RETURN
END FUNCTION dxz
FUNCTION dyz(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::dyz, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
dyz = sqrt(15.d0/fpi) * sint*cost * sin(phi)
RETURN
END FUNCTION dyz
FUNCTION dx2my2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::dx2my2, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
dx2my2 = sqrt(3.75d0/fpi) * sint*sint * cos(2.d0*phi)
RETURN
END FUNCTION dx2my2
FUNCTION dxy(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : fpi
IMPLICIT NONE
real(DP) ::dxy, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
dxy = sqrt(3.75d0/fpi) * sint*sint * sin(2.d0*phi)
RETURN
END FUNCTION dxy
!======== l = 3 =====================================================================
FUNCTION fz3(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fz3, cost, phi
fz3 = 0.25d0*sqrt(7.d0/pi) * ( 5.d0 * cost * cost - 3.d0 ) * cost
RETURN
END FUNCTION fz3
FUNCTION fxz2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fxz2, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
fxz2 = 0.25d0*sqrt(10.5d0/pi) * ( 5.d0 * cost * cost - 1.d0 ) * sint * cos(phi)
RETURN
END FUNCTION fxz2
FUNCTION fyz2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fyz2, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
fyz2 = 0.25d0*sqrt(10.5d0/pi) * ( 5.d0 * cost * cost - 1.d0 ) * sint * sin(phi)
RETURN
END FUNCTION fyz2
FUNCTION fzx2my2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fzx2my2, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
fzx2my2 = 0.25d0*sqrt(105d0/pi) * sint * sint * cost * cos(2.d0*phi)
RETURN
END FUNCTION fzx2my2
FUNCTION fxyz(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fxyz, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
fxyz = 0.25d0*sqrt(105d0/pi) * sint * sint * cost * sin(2.d0*phi)
RETURN
END FUNCTION fxyz
FUNCTION fxx2m3y2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fxx2m3y2, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
fxx2m3y2 = 0.25d0*sqrt(17.5d0/pi) * sint * sint * sint * cos(3.d0*phi)
RETURN
END FUNCTION fxx2m3y2
FUNCTION fy3x2my2(cost,phi)
USE kinds, ONLY : DP
USE constants, ONLY : pi
IMPLICIT NONE
real(DP) ::fy3x2my2, cost, phi, sint
sint = sqrt(abs(1.d0 - cost*cost))
fy3x2my2 = 0.25d0*sqrt(17.5d0/pi) * sint * sint * sint * sin(3.d0*phi)
RETURN
END FUNCTION fy3x2my2
!
!
!-----------------------------------------------------------------------
SUBROUTINE radialpart(ng, q, alfa, rvalue, lmax, radial)
!-----------------------------------------------------------------------
!
! This routine computes a table with the radial Fourier transform
! of the radial functions.
!
USE kinds, ONLY : dp
USE constants, ONLY : fpi
USE cell_base, ONLY : omega
!
IMPLICIT NONE
! I/O
INTEGER :: ng, rvalue, lmax
real(DP) :: q(ng), alfa, radial(ng,0:lmax)
! local variables
real(DP), PARAMETER :: xmin=-6.d0, dx=0.025d0, rmax=10.d0
real(DP) :: rad_int, pref, x
INTEGER :: l, lp1, ir, ig, mesh_r
real(DP), ALLOCATABLE :: bes(:), func_r(:), r(:), rij(:), aux(:)
mesh_r = nint ( ( log ( rmax ) - xmin ) / dx + 1 )
ALLOCATE ( bes(mesh_r), func_r(mesh_r), r(mesh_r), rij(mesh_r) )
ALLOCATE ( aux(mesh_r))
!
! compute the radial mesh
!
DO ir = 1, mesh_r
x = xmin + dble (ir - 1) * dx
r (ir) = exp (x) / alfa
rij (ir) = dx * r (ir)
ENDDO
!
IF (rvalue==1) func_r(:) = 2.d0 * alfa**(3.d0/2.d0) * exp(-alfa*r(:))
IF (rvalue==2) func_r(:) = 1.d0/sqrt(8.d0) * alfa**(3.d0/2.d0) * &
(2.0d0 - alfa*r(:)) * exp(-alfa*r(:)*0.5d0)
IF (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(3.0d0/2.0d0) * &
(1.d0 - 2.0d0/3.0d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &
exp(-alfa*r(:)/3.0d0)
pref = fpi/sqrt(omega)
!
DO l = 0, lmax
DO ig=1,ng
CALL sph_bes (mesh_r, r(1), q(ig), l, bes)
aux(:) = bes(:) * func_r(:) * r(:) * r(:)
! second r factor added upo suggestion by YY Liang
CALL simpson (mesh_r, aux, rij, rad_int)
radial(ig,l) = rad_int * pref
ENDDO
ENDDO
DEALLOCATE (bes, func_r, r, rij, aux )
RETURN
END SUBROUTINE radialpart
espresso-5.1/PP/src/smallgk.f90 0000644 0001750 0001750 00000005436 12341372773 014403 0 ustar mba mba !
! Copyright (C) 2006 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
SUBROUTINE smallgk (xk, at, bg, s, ftau, t_rev, sname, nsym, sk, ftauk, gk, &
t_revk, snamek, nsymk)
!-----------------------------------------------------------------------
!
! This routine selects, among the symmetry matrices of the point group
! of a crystal, the symmetry operations which leave k unchanged.
!
!
USE kinds, ONLY : DP
IMPLICIT NONE
REAL(DP), PARAMETER :: accep=1.d-5
CHARACTER(len=45) :: snamek(48), sname(48)
REAL(DP) :: bg (3, 3), at (3, 3), xk (3)
! input: the reciprocal lattice vectors
! input: the direct lattice vectors
! input: the k point of the crystal
INTEGER :: s (3, 3, 48), ftau(3,48), t_rev(48), nsym, sk (3, 3, 48), &
ftauk(3,48), t_revk(48), gk(3,48), nsymk
! input: the symmetry matrices
! input: fractional translation associated to each rotation
! input: possible time reversal associated to the rotation
! input: dimension of the point group
! output: the symmetry matrices of the small group of k
! output: the fract. trans. associated to the operations of the small group of k
! output: the time reversal associated to the operations of the small group of k
! output: the G vector which connects k and the rotated k.
REAL(DP) :: ak (3), rak (3), zero (3)
! k vector in crystal basis
! the rotated of the k vector
! the zero vector
INTEGER :: isym, ipol, jpol
! counter on symmetry operations
! counter on polarizations
! counter on polarizations
LOGICAL :: eqvect
! logical function, check if two vectors are equal
!
! Set to zero some variables and transform xq to the crystal basis
!
zero = 0.d0
ak = xk
CALL cryst_to_cart (1, ak, at, - 1)
!
! test all symmetries to see if the operation S sends k in k+G ...
!
nsymk = 0
DO isym = 1, nsym
rak = 0.d0
DO ipol = 1, 3
DO jpol = 1, 3
rak (ipol) = rak (ipol) + dble (s (ipol, jpol, isym) ) * &
ak (jpol)
ENDDO
ENDDO
IF ((t_rev(isym)==0 .and. eqvect(rak, ak, zero,accep)) .or. &
(t_rev(isym)==1 .and. eqvect(rak, -ak, zero,accep)) ) THEN
nsymk=nsymk+1
sk(:,:,nsymk)=s(:,:,isym)
ftauk(:,nsymk)=ftau(:,isym)
snamek(nsymk)=sname(isym)
t_revk(nsymk)=t_rev(isym)
IF (t_rev(isym)==0) THEN
gk(:,nsymk)=nint(rak(:)-ak(:))
ELSEIF (t_rev(isym)==1) THEN
gk(:,nsymk)=nint(rak(:)+ak(:))
ELSE
CALL errore('smallgk','wrong t_rev',1)
ENDIF
ENDIF
ENDDO
!
RETURN
END SUBROUTINE smallgk
espresso-5.1/PP/src/postproc.f90 0000644 0001750 0001750 00000014026 12341372773 014615 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
PROGRAM pp
!-----------------------------------------------------------------------
!
! Program for data analysis and plotting. The two basic steps are:
! 1) read the output file produced by pw.x, extract and calculate
! the desired quantity (rho, V, ...)
! 2) write the desired quantity to file in a suitable format for
! various types of plotting and various plotting programs
! The two steps can be performed independently. Intermediate data
! can be saved to file in step 1 and read from file in step 2.
!
! DESCRIPTION of the INPUT : see file Doc/INPUT_PP.*
!
USE io_global, ONLY : ionode
USE mp_global, ONLY : mp_startup
USE environment,ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(len=256) :: filplot
INTEGER :: plot_num
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'POST-PROC' )
!
IF ( ionode ) CALL input_from_file ( )
!
CALL extract (filplot, plot_num)
!
CALL chdens (filplot, plot_num)
!
CALL stop_pp()
!
END PROGRAM pp
!
!-----------------------------------------------------------------------
SUBROUTINE extract (filplot,plot_num)
!-----------------------------------------------------------------------
!
! This subroutine reads the data for the output file produced by pw.x
! extracts and calculates the desired quantity (rho, V, ...)
! writes it to a file for further processing or plotting
!
! DESCRIPTION of the INPUT: see file Doc/INPUT_PP
!
USE kinds, ONLY : DP
USE cell_base, ONLY : bg
USE ener, ONLY : ef
USE ions_base, ONLY : nat, ntyp=>nsp, ityp, tau
USE gvect
USE fft_base, ONLY : dfftp
USE klist, ONLY : two_fermi_energies
USE vlocal, ONLY : strf
USE io_files, ONLY : tmp_dir, prefix
USE io_global, ONLY : ionode, ionode_id
USE mp_global, ONLY : nproc_pool, nproc_file, nproc_pool_file
USE control_flags, ONLY : twfcollect
USE noncollin_module, ONLY : i_cons
USE paw_variables, ONLY : okpaw
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE constants, ONLY : rytoev
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256), INTENT(out) :: filplot
INTEGER, INTENT(out) :: plot_num
INTEGER :: kpoint, kband, spin_component, ios
LOGICAL :: lsign, needwf
REAL(DP) :: emin, emax, sample_bias, z, dz, epsilon
! directory for temporary files
CHARACTER(len=256) :: outdir
NAMELIST / inputpp / outdir, prefix, plot_num, sample_bias, &
spin_component, z, dz, emin, emax, kpoint, kband, &
filplot, lsign, epsilon
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
filplot = 'tmp.pp'
plot_num = -1
spin_component = 0
sample_bias = 0.01d0
z = 1.d0
dz = 0.05d0
lsign=.false.
emin = -999.0d0
emax = +999.0d0
epsilon=1.d0
!
ios = 0
!
IF ( ionode ) THEN
!
! reading the namelist inputpp
!
READ (5, inputpp, iostat = ios)
!
tmp_dir = trimcheck ( outdir )
!
ENDIF
!
CALL mp_bcast (ios, ionode_id, world_comm)
!
IF ( ios /= 0) CALL errore ('postproc', 'reading inputpp namelist', abs(ios))
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( plot_num, ionode_id, world_comm )
CALL mp_bcast( sample_bias, ionode_id, world_comm )
CALL mp_bcast( spin_component, ionode_id, world_comm )
CALL mp_bcast( z, ionode_id, world_comm )
CALL mp_bcast( dz, ionode_id, world_comm )
CALL mp_bcast( emin, ionode_id, world_comm )
CALL mp_bcast( emax, ionode_id, world_comm )
CALL mp_bcast( kband, ionode_id, world_comm )
CALL mp_bcast( kpoint, ionode_id, world_comm )
CALL mp_bcast( filplot, ionode_id, world_comm )
CALL mp_bcast( lsign, ionode_id, world_comm )
CALL mp_bcast( epsilon, ionode_id, world_comm )
!
! no task specified: do nothing and return
!
IF (plot_num == -1) RETURN
!
IF (plot_num < 0 .or. plot_num > 20) CALL errore ('postproc', &
'Wrong plot_num', abs (plot_num) )
IF (plot_num == 7 .or. plot_num == 13 .or. plot_num==18) THEN
IF (spin_component < 0 .or. spin_component > 3) CALL errore &
('postproc', 'wrong spin_component', 1)
ELSEIF (plot_num == 10) THEN
IF (spin_component < 0 .or. spin_component > 2) CALL errore &
('postproc', 'wrong spin_component', 2)
ELSE
IF (spin_component < 0 ) CALL errore &
('postproc', 'wrong spin_component', 3)
ENDIF
!
! Now allocate space for pwscf variables, read and check them.
!
needwf=(plot_num==3).or.(plot_num==4).or.(plot_num==5).or.(plot_num==7).or. &
(plot_num==8).or.(plot_num==10)
IF ( needwf ) THEN
CALL read_file ( )
IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) &
CALL errore('postproc', &
'pw.x run with a different number of procs/pools. Use wf_collect=.true.',1)
CALL openfil_pp ( )
ELSE
CALL read_xml_file ( )
END IF
!
IF ( ( two_fermi_energies .or. i_cons /= 0) .and. &
( plot_num==3 .or. plot_num==4 .or. plot_num==5 ) ) &
CALL errore('postproc',&
'Post-processing with constrained magnetization is not available yet',1)
!
! The following line sets emax to its default value if not set
! It is done here because Ef must be read from file
!
IF (emax == +999.0d0) emax = ef
IF (plot_num == 10) THEN
emin = emin / rytoev
emax = emax / rytoev
ENDIF
!
! Now do whatever you want
!
CALL punch_plot (filplot, plot_num, sample_bias, z, dz, &
emin, emax, kpoint, kband, spin_component, lsign, epsilon)
!
END SUBROUTINE extract
espresso-5.1/PP/src/write_io_header.f90 0000644 0001750 0001750 00000003663 12341372773 016102 0 ustar mba mba !
! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
SUBROUTINE write_io_header(filplot, iunplot, title, nr1x, nr2x, nr3x, &
nr1, nr2, nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, &
nkstot,nbnd,natomwfc)
!-----------------------------------------------------------------------
USE kinds, ONLY: DP
USE ions_base, ONLY : zv, atm, tau, ityp
USE noncollin_module, ONLY: noncolin
USE spin_orb, ONLY: lspinorb
IMPLICIT NONE
CHARACTER (len=*) :: filplot
CHARACTER (len=*) :: title
INTEGER :: nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp, ibrav
REAL(DP) :: celldm (6), gcutm, dual, ecutwfc, at(3,3)
INTEGER :: iunplot, ios, na, nt, i
INTEGER :: nkstot,nbnd,natomwfc
!
IF (filplot == ' ') CALL errore ('write_io_h', 'filename missing', 1)
OPEN (UNIT = iunplot, FILE = filplot, FORM = 'formatted', &
STATUS = 'unknown', ERR = 101, IOSTAT = ios)
101 CALL errore ('write_io_header', 'opening file '//trim(filplot), abs (ios) )
WRITE (iunplot, '(a)') title
WRITE (iunplot, '(8i8)') nr1x, nr2x, nr3x, nr1, nr2, nr3, nat, ntyp
WRITE (iunplot, '(i6,6f12.8)') ibrav, celldm
IF (ibrav == 0) THEN
WRITE ( iunplot, * ) at(:,1)
WRITE ( iunplot, * ) at(:,2)
WRITE ( iunplot, * ) at(:,3)
ENDIF
WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc, 9
WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &
(nt, atm (nt), zv (nt), nt=1, ntyp)
WRITE (iunplot, '(i4,3x,3f15.9,3x,i2)') (na, &
(tau (i, na), i = 1, 3), ityp (na), na = 1, nat)
WRITE (iunplot, '(3i8)') natomwfc, nkstot, nbnd
WRITE (iunplot, '(2l5)') noncolin, lspinorb
RETURN
END SUBROUTINE write_io_header
espresso-5.1/PP/src/work_function.f90 0000644 0001750 0001750 00000011350 12341372773 015630 0 ustar mba mba !
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
SUBROUTINE work_function (wf)
!
! Print out the workfunction, calculated as the difference between the
! potential energy and the fermi energy.
! Written for supercells with the main axis along z.
!
USE constants, ONLY : rytoev, e2
USE io_global, ONLY : stdout, ionode, ionode_id
USE io_files, ONLY : seqopn
USE ener, ONLY : ef
USE lsda_mod, ONLY : nspin, current_spin
USE scf, ONLY : rho, vltot, v, rho_core, rhog_core
USE gvect
USE cell_base, ONLY : omega, alat
USE fft_base, ONLY : grid_gather, dfftp
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
IMPLICIT NONE
REAL(DP) :: wmean1, wmean2, meancharge, wx1, wx2, wxm, wf, etxc, vtxc
INTEGER :: n1, n2, ni, nmean, nspin0
LOGICAL :: exst
REAL(DP), ALLOCATABLE :: raux1 (:), vaux1 (:), vaux2(:), aux (:)
REAL(DP), ALLOCATABLE :: vxc(:,:)
! auxiliary vectors for charge and potential
ALLOCATE (raux1( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x))
ALLOCATE (vaux1( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x))
ALLOCATE (vaux2( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x))
nspin0=nspin
IF (nspin==4) nspin0=1
ALLOCATE (vxc(dfftp%nnr,nspin))
CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
IF ( ionode ) THEN
!
CALL seqopn (17, 'workf', 'formatted', exst)
CALL seqopn (19, 'charge', 'formatted', exst)
!
ENDIF
wf = 0.d0
DO current_spin=1,nspin0
#ifdef __MPI
ALLOCATE (aux ( dfftp%nnr))
aux(:) = rho%of_r(:,current_spin) + rho_core(:)/nspin0
CALL grid_gather (aux, raux1)
#else
raux1(1:dfftp%nnr) = rho%of_r(1:dfftp%nnr,current_spin) + rho_core(1:dfftp%nnr)/nspin0
#endif
!
#ifdef __MPI
aux(:) = vltot(:) + v%of_r(:,current_spin)
CALL grid_gather (aux, vaux1)
aux(:) = aux(:) - vxc(:,current_spin)
CALL grid_gather (aux, vaux2)
#else
vaux1(1:dfftp%nnr) = vltot(1:dfftp%nnr) + v%of_r(1:dfftp%nnr,current_spin)
vaux2(1:dfftp%nnr) = vaux1(1:dfftp%nnr) -vxc(1:dfftp%nnr,current_spin)
#endif
!
#ifdef __MPI
DEALLOCATE(aux)
#endif
IF ( ionode ) THEN
!
IF (nspin == 2) THEN
IF (current_spin==1) THEN
WRITE(17,*) " SPIN UP "
WRITE(19,*) " SPIN UP "
ELSE
WRITE(17,*) " SPIN DOWN "
WRITE(19,*) " SPIN DOWN "
ENDIF
ENDIF
DO nmean = 1, dfftp%nr3
wmean1 = 0.d0
wmean2 = 0.d0
meancharge = 0.d0
wx1 = 0.d0
wx2 = 0.d0
wxm = 0.d0
DO n2 = 1, dfftp%nr2
DO n1 = 1, dfftp%nr1
ni = n1 + (n2 - 1) * dfftp%nr1x + (nmean - 1) * dfftp%nr1x * dfftp%nr2x
meancharge = meancharge+raux1 (ni)
wxm = wxm + raux1 (ni) **2
wmean1 = wmean1 + vaux1 (ni)
wx1 = wx1 + vaux1 (ni) **2
wmean2 = wmean2 + vaux2 (ni)
wx2 = wx2 + vaux2 (ni) **2
ENDDO
ENDDO
wmean1 = wmean1 / dble (dfftp%nr1 * dfftp%nr2)
wmean2 = wmean2 / dble (dfftp%nr1 * dfftp%nr2)
meancharge = meancharge / dble (dfftp%nr1 * dfftp%nr2)
wx1 = dsqrt (wx1 / dble (dfftp%nr1 * dfftp%nr2) - wmean1 * wmean1)
wx2 = dsqrt (wx2 / dble (dfftp%nr1 * dfftp%nr2) - wmean2 * wmean2)
wxm = dsqrt (wxm / dble (dfftp%nr1 * dfftp%nr2) - meancharge**2)
IF (nmean== (dfftp%nr3 + 1) / 2) THEN
wf = wf + (wmean2 - ef)
IF (nspin == 2) THEN
IF (current_spin==1) THEN
WRITE( stdout,*) " SPIN UP "
ELSE
WRITE( stdout,*) " SPIN DOWN "
ENDIF
ENDIF
WRITE( stdout, 9130) rytoev * (wmean1 - ef), wx1 * rytoev, &
rytoev * (wmean2 - ef), wx2 * rytoev
ENDIF
WRITE (17, * ) nmean, (wmean1 - ef) * rytoev, wx1 * rytoev, &
(wmean2 - ef) * rytoev, wx2 * rytoev
WRITE (19, * ) nmean, meancharge, wxm
ENDDO
!
ENDIF
!
ENDDO
wf = wf / nspin0
!
CALL mp_bcast( wf, ionode_id, world_comm )
WRITE( stdout, '(/5x,"Work function written on file workf")')
WRITE( stdout, '( 5x,"Planar mean charge written on file charge")')
9130 FORMAT (/' workfunction = ',f10.4,' +- ',f10.4,' eV', &
& /' without exchcorr = ',f10.4,' +- ',f10.4,' eV')
CLOSE (17)
CLOSE (19)
DEALLOCATE(raux1)
DEALLOCATE(vaux1)
DEALLOCATE(vaux2)
DEALLOCATE(vxc)
RETURN
END SUBROUTINE work_function
espresso-5.1/PP/src/openfil_pp.f90 0000644 0001750 0001750 00000003222 12341372773 015073 0 ustar mba mba !
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------------
SUBROUTINE openfil_pp()
!----------------------------------------------------------------------------
!
! ... This routine opens all files needed to the self consistent run,
! ... sets various file names, units, record lengths
!
USE kinds, ONLY : DP
USE wvfct, ONLY : nbnd, npwx
USE control_flags, ONLY: twfcollect
USE io_files, ONLY : prefix, iunwfc, nwordwfc, diropn
USE noncollin_module, ONLY : npol
!
IMPLICIT NONE
!
LOGICAL :: exst
!
twfcollect=.false.
!
! ... nwordwfc is the record length for the direct-access file
! ... containing wavefunctions
!
! NOTE: in post-processing codes, wavefunctions are still opened using
! "diropn" and not "open_buffer" (there is no real advantage in
! using buffers; there would be one if wavefunctions in collected
! format were read into a buffer instead of being written to file
! in distributed format, but this is not yet done). In order to have
! a uniform definition, nwordwfc is defined as in pwscf as the number
! of COMPLEX WORDS of the wavefunction packet.
!
nwordwfc = nbnd * npwx * npol
CALL diropn( iunwfc, 'wfc', 2*nwordwfc, exst )
IF ( .not. exst ) &
CALL errore ('openfil_pp','file '//trim( prefix )//'.wfc'//' not found',1)
!
RETURN
!
END SUBROUTINE openfil_pp
espresso-5.1/PP/src/local_dos_mag.f90 0000644 0001750 0001750 00000027225 12341372773 015534 0 ustar mba mba !
! Copyright (C) 2005 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------------
SUBROUTINE local_dos_mag(spin_component, kpoint, kband, raux)
!----------------------------------------------------------------------------
!
! ... calculates the symmetrized charge density and sum of occupied
! ... eigenvalues.
! ... this version works also for metals (gaussian spreading technique)
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ntyp => nsp, ityp
USE cell_base, ONLY : omega,tpiba2
USE fft_base, ONLY : dffts
USE fft_interfaces, ONLY : invfft
USE gvect, ONLY : ngm, g
USE fft_base, ONLY : dfftp
USE gvecs, ONLY : nls, doublegrid
USE klist, ONLY : nks, xk
USE scf, ONLY : rho
USE io_files, ONLY : iunwfc, nwordwfc
USE uspp, ONLY : nkb, vkb, becsum, nhtol, nhtoj, indv, okvan
USE uspp_param, ONLY : upf, nh, nhm
USE wavefunctions_module, ONLY : evc, psic_nc
USE noncollin_module, ONLY : noncolin, npol
USE spin_orb, ONLY : lspinorb, fcoef
USE wvfct, ONLY : nbnd, npwx, npw, igk, g2kin, ecutwfc
USE becmod, ONLY : calbec
!
IMPLICIT NONE
!
! ... local variables
!
INTEGER :: spin_component, kpoint, kband
REAL(DP) :: raux(dfftp%nnr)
INTEGER :: ikb, jkb, ijkb0, ih, jh, ijh, na, np
! counters on beta functions, atoms, pseudopotentials
INTEGER :: ir, is, ig, ibnd, ik
! counter on 3D r points
! counter on spin polarizations
! counter on g vectors
! counter on bands
! counter on k points
!
REAL(DP) :: w1
! weights
COMPLEX(DP), ALLOCATABLE :: becp_nc(:,:,:)
! contains
!
COMPLEX(DP), ALLOCATABLE :: be1(:,:), be2(:,:)
!
INTEGER :: ipol, kh, kkb, is1, is2
becsum(:,:,:) = 0.D0
rho%of_r(:,:) = 0.D0
w1=1.D0/omega
ALLOCATE( becp_nc( nkb, npol, nbnd ) )
IF (lspinorb) ALLOCATE(be1(nhm,2), be2(nhm,2))
!
! ... here we sum for each k point the contribution
! ... of the wavefunctions to the charge
!
DO ik = 1, nks
IF (ik == kpoint) THEN
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
IF (nkb > 0) CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL calbec ( npw, vkb, evc, becp_nc)
!
!
DO ibnd = 1, nbnd
!
IF (ibnd == kband) THEN
psic_nc = (0.D0,0.D0)
DO ig = 1, npw
psic_nc(nls(igk(ig)),1)=evc(ig ,ibnd)
psic_nc(nls(igk(ig)),2)=evc(ig+npwx,ibnd)
ENDDO
DO ipol=1,npol
CALL invfft ('Wave', psic_nc(:,ipol), dffts)
ENDDO
IF (spin_component==1) THEN
DO ir = 1,dffts%nnr
rho%of_r(ir,2) = rho%of_r(ir,2) + 2.D0*w1* &
(dble(psic_nc(ir,1))* dble(psic_nc(ir,2)) + &
aimag(psic_nc(ir,1))*aimag(psic_nc(ir,2)))
ENDDO
ENDIF
IF (spin_component==2) THEN
DO ir = 1,dffts%nnr
rho%of_r(ir,3) = rho%of_r(ir,3) + 2.D0*w1* &
(dble(psic_nc(ir,1))*aimag(psic_nc(ir,2)) - &
dble(psic_nc(ir,2))*aimag(psic_nc(ir,1)))
ENDDO
ENDIF
IF (spin_component==3) THEN
DO ir = 1,dffts%nnr
rho%of_r(ir,4) = rho%of_r(ir,4) + w1* &
(dble(psic_nc(ir,1))**2+aimag(psic_nc(ir,1))**2 &
-dble(psic_nc(ir,2))**2-aimag(psic_nc(ir,2))**2)
ENDDO
ENDIF
ijkb0 = 0
DO np = 1, ntyp
!
IF ( upf(np)%tvanp ) THEN
!
DO na = 1, nat
!
IF (ityp(na)==np) THEN
!
IF (upf(np)%has_so) THEN
be1=(0.d0,0.d0)
be2=(0.d0,0.d0)
DO ih = 1, nh(np)
ikb = ijkb0 + ih
DO kh = 1, nh(np)
IF ((nhtol(kh,np)==nhtol(ih,np)).and. &
(nhtoj(kh,np)==nhtoj(ih,np)).and. &
(indv(kh,np)==indv(ih,np))) THEN
kkb=ijkb0 + kh
DO is1=1,2
DO is2=1,2
be1(ih,is1)=be1(ih,is1)+ &
fcoef(ih,kh,is1,is2,np)* &
becp_nc(kkb,is2,ibnd)
be2(ih,is1)=be2(ih,is1)+ &
fcoef(kh,ih,is2,is1,np)* &
conjg(becp_nc(kkb,is2,ibnd))
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
ENDIF
ijh = 1
!
DO ih = 1, nh(np)
!
ikb = ijkb0 + ih
!
IF (upf(np)%has_so) THEN
IF (spin_component==1) &
becsum(ijh,na,2)=becsum(ijh,na,2)+ &
(be1(ih,2)*be2(ih,1)+ be1(ih,1)*be2(ih,2))
IF (spin_component==2) &
becsum(ijh,na,3)=becsum(ijh,na,3)+ &
(0.d0,-1.d0)* &
(be1(ih,2)*be2(ih,1)-be1(ih,1)*be2(ih,2))
IF (spin_component==3) &
becsum(ijh,na,4)=becsum(ijh,na,4)+ &
(be1(ih,1)*be2(ih,1)-be1(ih,2)*be2(ih,2))
ELSE
IF (spin_component==1) &
becsum(ijh,na,2)=becsum(ijh,na,2) &
+ (conjg(becp_nc(ikb,2,ibnd)) &
*becp_nc(ikb,1,ibnd) &
+ conjg(becp_nc(ikb,1,ibnd)) &
*becp_nc(ikb,2,ibnd) )
IF (spin_component==2) &
becsum(ijh,na,3)=becsum(ijh,na,3)+2.d0 &
*aimag(conjg(becp_nc(ikb,1,ibnd))* &
becp_nc(ikb,2,ibnd) )
IF (spin_component==3) &
becsum(ijh,na,4) = becsum(ijh,na,4) &
+ ( conjg(becp_nc(ikb,1,ibnd)) &
*becp_nc(ikb,1,ibnd) &
- conjg(becp_nc(ikb,2,ibnd)) &
*becp_nc(ikb,2,ibnd) )
ENDIF
!
ijh = ijh + 1
!
DO jh = ( ih + 1 ), nh(np)
!
jkb = ijkb0 + jh
!
IF (upf(np)%has_so) THEN
IF (spin_component==1) &
becsum(ijh,na,2)=becsum(ijh,na,2)+( &
(be1(jh,2)*be2(ih,1)+be1(jh,1)*be2(ih,2))+&
(be1(ih,2)*be2(jh,1)+be1(ih,1)*be2(jh,2)))
IF (spin_component==2) &
becsum(ijh,na,3)=becsum(ijh,na,3)+ &
(0.d0,-1.d0)*((be1(jh,2)*&
be2(ih,1)-be1(jh,1)*be2(ih,2))+ &
(be1(ih,2)*be2(jh,1)-be1(ih,1)*be2(jh,2)))
IF (spin_component==3) &
becsum(ijh,na,4)=becsum(ijh,na,4)+ &
((be1(jh,1)*be2(ih,1)- &
be1(jh,2)*be2(ih,2))+ &
(be1(ih,1)*be2(jh,1)- &
be1(ih,2)*be2(jh,2)) )
ELSE
IF (spin_component==1) &
becsum(ijh,na,2)=becsum(ijh,na,2)+ 2.d0* &
dble(conjg(becp_nc(ikb,2,ibnd))* &
becp_nc(jkb,1,ibnd) + &
conjg(becp_nc(ikb,1,ibnd))* &
becp_nc(jkb,2,ibnd) )
IF (spin_component==2) &
becsum(ijh,na,3)=becsum(ijh,na,3)+ &
2.d0* &
aimag(conjg(becp_nc(ikb,1,ibnd))* &
becp_nc(jkb,2,ibnd) + &
conjg(becp_nc(ikb,1,ibnd))* &
becp_nc(jkb,2,ibnd) )
IF (spin_component==3) &
becsum(ijh,na,4)=becsum(ijh,na,4)+ 2.d0* &
dble(conjg(becp_nc(ikb,1,ibnd))* &
becp_nc(jkb,1,ibnd) - &
conjg(becp_nc(ikb,2,ibnd))* &
becp_nc(jkb,2,ibnd) )
ENDIF
!
ijh = ijh + 1
!
ENDDO
!
ENDDO
!
ijkb0 = ijkb0 + nh(np)
!
ENDIF
!
ENDDO
!
ELSE
!
DO na = 1, nat
!
IF ( ityp(na) == np ) ijkb0 = ijkb0 + nh(np)
!
ENDDO
!
ENDIF
!
ENDDO
!
ENDIF
!
ENDDO
!
ENDIF
!
ENDDO
!
IF ( doublegrid ) THEN
is=spin_component+1
CALL interpolate( rho%of_r(1,is), rho%of_r(1,is), 1 )
ENDIF
!
! ... Here we add the Ultrasoft contribution to the charge and magnetization
!
IF ( okvan ) CALL addusdens(rho%of_r(:,:))
DO ir=1,dfftp%nnr
raux(ir)=rho%of_r(ir,spin_component+1)
ENDDO
!
IF (lspinorb) DEALLOCATE(be1, be2)
DEALLOCATE( becp_nc )
RETURN
!
END SUBROUTINE local_dos_mag
espresso-5.1/PP/src/add_shift_cc.f90 0000644 0001750 0001750 00000006323 12341372773 015337 0 ustar mba mba !
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE add_shift_cc (shift_cc)
!----------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE constants, ONLY: tpi
USE atom, ONLY: rgrid
USE uspp_param, ONLY: upf
USE ions_base, ONLY: nat, ntyp => nsp, ityp, tau
USE cell_base, ONLY: alat, omega, tpiba, tpiba2
USE fft_base, ONLY: dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY: ngm, gstart, nl, g, gg, ngl, gl, igtongl
USE ener, ONLY: etxc, vtxc
USE lsda_mod, ONLY: nspin
USE scf, ONLY: rho, rho_core, rhog_core
USE control_flags, ONLY: gamma_only
USE wavefunctions_module, ONLY : psic
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
IMPLICIT NONE
!
! first the dummy variable
!
real(DP) :: shift_cc (nat)
! output: the local forces on atoms
INTEGER :: ig, ir, nt, na
! counter on G vectors
! counter on FFT grid points
! counter on types of atoms
! counter on atoms
real(DP), ALLOCATABLE :: vxc (:,:), rhocg (:), shift_(:)
! exchange-correlation potential
! radial fourier trasform of rho core
real(DP) :: arg, fact
!
IF ( any (upf(1:ntyp)%nlcc) ) GOTO 15
RETURN
!
15 CONTINUE
CALL infomsg ('add_shift_cc','BEWARE: shift with CC never tested !!!')
IF (gamma_only) THEN
fact = 2.d0
ELSE
fact = 1.d0
ENDIF
!
! recalculate the exchange-correlation potential
!
ALLOCATE ( vxc(dfftp%nnr,nspin), shift_(nat) )
shift_(:) = 0.d0
!
CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc)
!
IF (nspin==1) THEN
DO ir = 1, dfftp%nnr
psic (ir) = vxc (ir, 1)
ENDDO
ELSE
DO ir = 1, dfftp%nnr
psic (ir) = 0.5d0 * (vxc (ir, 1) + vxc (ir, 2) )
ENDDO
ENDIF
DEALLOCATE (vxc)
CALL fwfft ('Dense', psic, dfftp)
!
! psic contains now Vxc(G)
!
ALLOCATE ( rhocg(ngl) )
!
! core correction term: sum on g of omega*ig*exp(-i*r_i*g)*n_core(g)*vxc
! g = 0 term gives no contribution
!
DO nt = 1, ntyp
IF ( upf(nt)%nlcc ) THEN
CALL drhoc (ngl, gl, omega, tpiba2, rgrid(nt)%mesh, rgrid(nt)%r, &
rgrid(nt)%rab, upf(nt)%rho_atc, rhocg)
DO na = 1, nat
IF (nt == ityp (na) ) THEN
IF (gstart==2) shift_(na) = omega * rhocg (igtongl (1) ) * &
conjg(psic (nl (1) ) )
DO ig = gstart, ngm
arg = (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) &
+ g (3, ig) * tau (3, na) ) * tpi
shift_ (na) = shift_( na) + omega * &
rhocg (igtongl (ig) ) * conjg(psic (nl (ig) ) ) * &
cmplx( cos(arg), -sin(arg),kind=DP) * fact
ENDDO
ENDIF
ENDDO
ENDIF
ENDDO
#ifdef __MPI
CALL mp_sum( shift_ , intra_pool_comm )
#endif
shift_cc(:) = shift_cc(:) + shift_(:)
DEALLOCATE (rhocg, shift_)
!
RETURN
END SUBROUTINE add_shift_cc
espresso-5.1/PP/src/projwfc.f90 0000644 0001750 0001750 00000226625 12341372773 014430 0 ustar mba mba !
! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
PROGRAM do_projwfc
!-----------------------------------------------------------------------
!
! projects wavefunctions onto orthogonalized atomic wavefunctions,
! calculates Lowdin charges, spilling parameter, projected DOS
! or computes the LDOS in a volume given in input as function of energy
!
! See files INPUT_PROJWFC.* in Doc/ directory for usage
! IMPORTANT: since v.5 namelist name is &projwfc and no longer &inputpp
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE constants, ONLY : rytoev
USE kinds, ONLY : DP
USE klist, ONLY : degauss, ngauss, lgauss
USE io_files, ONLY : nd_nmbr, prefix, tmp_dir
USE noncollin_module, ONLY : noncolin
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup, nproc_ortho
USE environment, ONLY : environment_start
USE wvfct, ONLY: et, nbnd
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER (len=256) :: filpdos, filproj, outdir
REAL (DP) :: Emin, Emax, DeltaE, degauss1
INTEGER :: ngauss1, ios
LOGICAL :: lwrite_overlaps, lbinary_data
LOGICAL :: lsym, kresolveddos, tdosinboxes, plotboxes
INTEGER, PARAMETER :: N_MAX_BOXES = 999
INTEGER :: n_proj_boxes, irmin(3,N_MAX_BOXES), irmax(3,N_MAX_BOXES)
LOGICAL :: lgww !if .true. use GW QP energies from file bands.dat
!
NAMELIST / projwfc / outdir, prefix, ngauss, degauss, lsym, &
Emin, Emax, DeltaE, filpdos, filproj, lgww, &
kresolveddos, tdosinboxes, n_proj_boxes, irmin, irmax, plotboxes, &
lwrite_overlaps, lbinary_data
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'PROJWFC' )
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
filproj= ' '
filpdos= ' '
Emin =-1000000.d0
Emax =+1000000.d0
DeltaE = 0.01d0
ngauss = 0
lsym = .true.
degauss= 0.d0
lgww = .false.
lwrite_overlaps = .false.
lbinary_data = .false.
kresolveddos = .false.
tdosinboxes = .false.
plotboxes = .false.
n_proj_boxes= 1
irmin(:,:) = 1
irmax(:,:) = 0
!
ios = 0
!
IF ( ionode ) THEN
!
CALL input_from_file ( )
!
READ (5, projwfc, iostat = ios)
!
tmp_dir = trimcheck (outdir)
! save the value of degauss and ngauss: they are read from file
degauss1=degauss
ngauss1 = ngauss
!
ENDIF
!
CALL mp_bcast (ios, ionode_id, world_comm )
!
IF (ios /= 0) WRITE (stdout, &
'("*** namelist &inputpp no longer valid: please use &projwfc instead")')
IF (ios /= 0) CALL errore ('do_projwfc', 'reading projwfc namelist', abs (ios) )
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( filproj, ionode_id, world_comm )
CALL mp_bcast( ngauss1, ionode_id, world_comm )
CALL mp_bcast( degauss1, ionode_id, world_comm )
CALL mp_bcast( DeltaE, ionode_id, world_comm )
CALL mp_bcast( lsym, ionode_id, world_comm )
CALL mp_bcast( Emin, ionode_id, world_comm )
CALL mp_bcast( Emax, ionode_id, world_comm )
CALL mp_bcast( lwrite_overlaps, ionode_id, world_comm )
CALL mp_bcast( lbinary_data, ionode_id, world_comm )
CALL mp_bcast( lgww, ionode_id, world_comm )
! for projection on boxes
CALL mp_bcast( tdosinboxes, ionode_id, world_comm )
CALL mp_bcast( n_proj_boxes, ionode_id, world_comm )
CALL mp_bcast( irmin, ionode_id, world_comm )
CALL mp_bcast( irmax, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file ( )
!
IF(lgww) CALL get_et_from_gww ( nbnd, et )
!
CALL openfil_pp ( )
!
! decide Gaussian broadening
!
IF (degauss1/=0.d0) THEN
degauss=degauss1
ngauss =ngauss1
WRITE( stdout,'(/5x,"Gaussian broadening (read from input): ",&
& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
lgauss=.true.
ELSEIF (lgauss) THEN
WRITE( stdout,'(/5x,"Gaussian broadening (read from file): ",&
& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
ELSE
degauss=DeltaE/rytoev
ngauss =0
WRITE( stdout,'(/5x,"Gaussian broadening (default values): ",&
& "ngauss,degauss=",i4,f12.6/)') ngauss,degauss
lgauss=.true.
ENDIF
!
IF ( filpdos == ' ') filpdos = prefix
!
IF ( tdosinboxes ) THEN
IF( nproc_ortho > 1 ) THEN
CALL errore ('do_projwfc', 'nproc_ortho > 1 not yet implemented', 1)
ELSE
CALL projwave_boxes (filpdos, filproj, n_proj_boxes, irmin, irmax, plotboxes)
ENDIF
ELSE
IF (noncolin) THEN
CALL projwave_nc(filproj, lsym, lwrite_overlaps, lbinary_data )
ELSE
IF( nproc_ortho > 1 ) THEN
CALL pprojwave (filproj, lsym, lwrite_overlaps, lbinary_data )
ELSE
CALL projwave (filproj, lsym, lwrite_overlaps, lbinary_data)
ENDIF
ENDIF
ENDIF
!
IF ( ionode ) THEN
IF ( tdosinboxes ) THEN
CALL partialdos_boxes (Emin, Emax, DeltaE, kresolveddos, filpdos, n_proj_boxes)
ELSE
IF ( lsym ) THEN
!
IF (noncolin) THEN
CALL partialdos_nc (Emin, Emax, DeltaE, kresolveddos, filpdos)
ELSE
CALL partialdos (Emin, Emax, DeltaE, kresolveddos, filpdos)
ENDIF
!
ENDIF
ENDIF
ENDIF
!
CALL stop_pp
!
END PROGRAM do_projwfc
SUBROUTINE get_et_from_gww ( nbnd, et )
!
USE kinds, ONLY : dp
USE constants, ONLY: rytoev
USE io_global, ONLY : stdout
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: nbnd
REAL(dp), INTENT(OUT):: et(nbnd,1)
!
INTEGER :: iun, idum, i, ios
REAL(DP) :: rdum1, rdum2, rdum3
LOGICAL :: lex
INTEGER, EXTERNAL :: find_free_unit
!
INQUIRE ( file='bands.dat', EXIST=lex )
WRITE(stdout,*) 'lex=', lex
CALL flush_unit(stdout)
!
IF(lex) THEN
WRITE(stdout,*) 'Read the file bands.dat => GWA Eigenvalues used.'
CALL flush_unit(stdout)
iun = find_free_unit()
OPEN(unit=iun, file='bands.dat', status='unknown', form='formatted', &
IOSTAT=ios)
READ(iun,*) idum
DO i=1, nbnd
READ(iun,*) idum,rdum1,rdum2,et(i,1),rdum3
ENDDO
et(:,1)=et(:,1)/rytoev !! in bands.dat file, the QP energies are in eV
ELSE
WRITE(stdout,*) 'The file bands.dat does not exist.'
WRITE(stdout,*) 'Eigenergies are not modified'
CALL flush_unit(stdout)
ENDIF
END SUBROUTINE get_et_from_gww
!
MODULE projections
USE kinds, ONLY : DP
TYPE wfc_label
INTEGER na, n, l, m, ind
REAL (DP) jj
END TYPE wfc_label
TYPE(wfc_label), ALLOCATABLE :: nlmchi(:)
REAL (DP), ALLOCATABLE :: proj (:,:,:)
COMPLEX (DP), ALLOCATABLE :: proj_aux (:,:,:)
COMPLEX (DP), ALLOCATABLE :: ovps_aux (:,:,:)
CONTAINS
!
SUBROUTINE fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
!
USE ions_base, ONLY : ityp, nat
USE uspp_param, ONLY: upf
USE spin_orb, ONLY: lspinorb
USE noncollin_module, ONLY: noncolin
!
IMPLICIT NONE
INTEGER, INTENT (IN) :: natomwfc
INTEGER, INTENT (OUT) :: nwfc, lmax_wfc
!
INTEGER :: na, nt, n, n1, n2, l, m, ind
REAL(dp) :: jj, fact(2)
REAL(dp), EXTERNAL :: spinor
!
ALLOCATE (nlmchi(natomwfc))
nwfc=0
lmax_wfc = 0
DO na = 1, nat
nt = ityp (na)
n2 = 0
DO n = 1, upf(nt)%nwfc
IF (upf(nt)%oc (n) >= 0.d0) THEN
l = upf(nt)%lchi (n)
lmax_wfc = max (lmax_wfc, l )
IF (lspinorb) THEN
IF (upf(nt)%has_so) THEN
jj = upf(nt)%jchi (n)
ind = 0
DO m = -l-1, l
fact(1) = spinor(l,jj,m,1)
fact(2) = spinor(l,jj,m,2)
IF (abs(fact(1)) > 1.d-8 .or. abs(fact(2)) > 1.d-8) THEN
nwfc = nwfc + 1
ind = ind + 1
nlmchi(nwfc)%na = na
nlmchi(nwfc)%n = n
nlmchi(nwfc)%l = l
nlmchi(nwfc)%m = m
nlmchi(nwfc)%ind = ind
nlmchi(nwfc)%jj = jj
ENDIF
ENDDO
ELSE
DO n1 = l, l+1
jj= dble(n1) - 0.5d0
ind = 0
IF (jj>0.d0) THEN
n2 = n2 + 1
DO m = -l-1, l
fact(1) = spinor(l,jj,m,1)
fact(2) = spinor(l,jj,m,2)
IF (abs(fact(1)) > 1.d-8 .or. abs(fact(2)) > 1.d-8) THEN
nwfc = nwfc + 1
ind = ind + 1
nlmchi(nwfc)%na = na
nlmchi(nwfc)%n = n2
nlmchi(nwfc)%l = l
nlmchi(nwfc)%m = m
nlmchi(nwfc)%ind = ind
nlmchi(nwfc)%jj = jj
ENDIF
ENDDO
ENDIF
ENDDO
ENDIF
ELSE
DO m = 1, 2 * l + 1
nwfc=nwfc+1
nlmchi(nwfc)%na = na
nlmchi(nwfc)%n = n
nlmchi(nwfc)%l = l
nlmchi(nwfc)%m = m
nlmchi(nwfc)%ind = m
nlmchi(nwfc)%jj = 0.d0
ENDDO
IF ( noncolin) THEN
DO m = 1, 2 * l + 1
nlmchi(nwfc+2*l+1)%na = na
nlmchi(nwfc+2*l+1)%n = n
nlmchi(nwfc+2*l+1)%l = l
nlmchi(nwfc+2*l+1)%m = m
nlmchi(nwfc+2*l+1)%ind = m+2*l+1
nlmchi(nwfc+2*l+1)%jj = 0.d0
END DO
nwfc=nwfc+2*l+1
ENDIF
ENDIF
ENDIF
ENDDO
ENDDO
!
IF (lmax_wfc > 3) CALL errore ('fill_nlmchi', 'l > 3 not yet implemented',1)
IF (nwfc /= natomwfc) CALL errore ('fill_nlmchi','wrong # of atomic wfcs',1)
END SUBROUTINE fill_nlmchi
!
END MODULE projections
!
!
!-----------------------------------------------------------------------
SUBROUTINE projwave( filproj, lsym, lwrite_ovp, lbinary )
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE run_info, ONLY: title
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc, swfcatom
USE cell_base
USE constants, ONLY: rytoev, eps4
USE gvect
USE gvecs, ONLY: dual
USE fft_base, ONLY : dfftp
USE klist, ONLY: xk, nks, nkstot, nelec
USE lsda_mod, ONLY: nspin, isk, current_spin
USE symm_base, ONLY: nsym, irt, d1, d2, d3
USE wvfct
USE control_flags, ONLY: gamma_only
USE uspp, ONLY: nkb, vkb
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc
USE wavefunctions_module, ONLY: evc
!
USE projections
!
IMPLICIT NONE
!
CHARACTER (len=*) :: filproj
LOGICAL :: lwrite_ovp, lbinary
!
INTEGER :: ik, ibnd, i, j, k, na, nb, nt, isym, n, m, m1, l, nwfc,&
nwfc1, lmax_wfc, is, iunproj
REAL(DP), ALLOCATABLE :: e (:)
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
COMPLEX(DP), ALLOCATABLE :: overlap(:,:), work(:,:),work1(:), proj0(:,:)
! Some workspace for k-point calculation ...
REAL (DP), ALLOCATABLE ::roverlap(:,:), rwork1(:),rproj0(:,:)
! ... or for gamma-point.
REAL(DP), ALLOCATABLE :: charges(:,:,:), charges_lm(:,:,:,:), proj1 (:)
REAL(DP) :: psum, totcharge(2)
INTEGER :: nksinit, nkslast
CHARACTER(len=256) :: filename
CHARACTER (len=1) :: l_label(0:3)=(/'s','p','d','f'/)
CHARACTER (len=7) :: lm_label(1:7,1:3)=reshape( (/ &
'z ','x ','y ',' ',' ',' ',' ', &
'z2 ','xz ','yz ','x2-y2 ','xy ',' ',' ', &
'z3 ','xz2 ','yz2 ','zx2-zy2','xyz ','x3-3xy2','3yx2-y3' /), (/7,3/) )
INTEGER, ALLOCATABLE :: idx(:)
LOGICAL :: lsym
LOGICAL :: freeswfcatom
!
!
WRITE( stdout, '(/5x,"Calling projwave .... ")')
IF ( gamma_only ) THEN
WRITE( stdout, '(5x,"gamma-point specific algorithms are used")')
ENDIF
!
! initialize D_Sl for l=1, l=2 and l=3, for l=0 D_S0 is 1
!
CALL d_matrix (d1, d2, d3)
!
! fill structure nlmchi
!
CALL fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
!
ALLOCATE( proj (natomwfc, nbnd, nkstot) )
ALLOCATE( proj_aux (natomwfc, nbnd, nkstot) )
proj = 0.d0
proj_aux = (0.d0, 0.d0)
!
IF ( lwrite_ovp ) THEN
ALLOCATE( ovps_aux(natomwfc, natomwfc, nkstot) )
ELSE
ALLOCATE( ovps_aux(1,1,1) )
ENDIF
ovps_aux = (0.d0, 0.d0)
!
IF (.not. ALLOCATED(swfcatom)) THEN
ALLOCATE(swfcatom (npwx , natomwfc ) )
freeswfcatom = .true.
ELSE
freeswfcatom = .false.
ENDIF
ALLOCATE(wfcatom (npwx, natomwfc) )
ALLOCATE(overlap (natomwfc, natomwfc) )
overlap= (0.d0,0.d0)
!
IF ( gamma_only ) THEN
ALLOCATE(roverlap (natomwfc, natomwfc) )
roverlap= 0.d0
ENDIF
CALL allocate_bec_type (nkb, natomwfc, becp )
ALLOCATE(e (natomwfc) )
!
! loop on k points
!
CALL init_us_1
CALL init_at_1
!
DO ik = 1, nks
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
CALL atomic_wfc (ik, wfcatom)
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL calbec ( npw, vkb, wfcatom, becp)
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
!
! wfcatom = |phi_i> , swfcatom = \hat S |phi_i>
! calculate overlap matrix O_ij =
!
IF ( gamma_only ) THEN
CALL calbec ( npw, wfcatom, swfcatom, roverlap )
overlap(:,:)=cmplx(roverlap(:,:),0.0_dp, kind=dp)
! TEMP: diagonalization routine for real matrix should be used instead
ELSE
CALL calbec ( npw, wfcatom, swfcatom, overlap )
ENDIF
!
! save the overlap matrix
!
IF ( lwrite_ovp ) THEN
!
ovps_aux(1:natomwfc,1:natomwfc,ik) = overlap(1:natomwfc,1:natomwfc)
!
ENDIF
!
! calculate O^{-1/2}
!
ALLOCATE(work (natomwfc, natomwfc) )
CALL cdiagh (natomwfc, overlap, natomwfc, e, work)
DO i = 1, natomwfc
e (i) = 1.d0 / dsqrt (e (i) )
ENDDO
DO i = 1, natomwfc
DO j = i, natomwfc
overlap (i, j) = (0.d0, 0.d0)
DO k = 1, natomwfc
overlap (i, j) = overlap (i, j) + e (k) * work (j, k) * conjg (work (i, k) )
ENDDO
IF (j /= i) overlap (j, i) = conjg (overlap (i, j))
ENDDO
ENDDO
DEALLOCATE (work)
!
! calculate wfcatom = O^{-1/2} \hat S | phi>
!
IF ( gamma_only ) THEN
roverlap(:,:)=REAL(overlap(:,:),DP)
! TEMP: diagonalization routine for real matrix should be used instead
CALL DGEMM ('n', 't', 2*npw, natomwfc, natomwfc, 1.d0 , &
swfcatom, 2*npwx, roverlap, natomwfc, 0.d0, wfcatom, 2*npwx)
ELSE
CALL ZGEMM ('n', 't', npw, natomwfc, natomwfc, (1.d0, 0.d0) , &
swfcatom, npwx, overlap, natomwfc, (0.d0, 0.d0), wfcatom, npwx)
ENDIF
!
! make the projection
!
IF ( gamma_only ) THEN
!
ALLOCATE(rproj0(natomwfc,nbnd), rwork1 (nbnd) )
CALL calbec ( npw, wfcatom, evc, rproj0)
!
proj_aux(:,:,ik) = cmplx( rproj0(:,:), 0.0_dp, kind=dp )
!
ELSE
!
ALLOCATE(proj0(natomwfc,nbnd), work1 (nbnd) )
CALL calbec ( npw, wfcatom, evc, proj0)
!
proj_aux(:,:,ik) = proj0(:,:)
!
ENDIF
!
! symmetrize the projections
!
IF (lsym) THEN
DO nwfc = 1, natomwfc
!
! atomic wavefunction nwfc is on atom na
!
na= nlmchi(nwfc)%na
n = nlmchi(nwfc)%n
l = nlmchi(nwfc)%l
m = nlmchi(nwfc)%m
!
DO isym = 1, nsym
nb = irt (isym, na)
DO nwfc1 =1, natomwfc
IF (nlmchi(nwfc1)%na == nb .and. &
nlmchi(nwfc1)%n == nlmchi(nwfc)%n .and. &
nlmchi(nwfc1)%l == nlmchi(nwfc)%l .and. &
nlmchi(nwfc1)%m == 1 ) GOTO 10
ENDDO
CALL errore('projwave','cannot symmetrize',1)
10 nwfc1=nwfc1-1
!
! nwfc1 is the first rotated atomic wfc corresponding to nwfc
!
IF ( gamma_only ) THEN
IF (l == 0) THEN
rwork1(:) = rproj0 (nwfc1 + 1,:)
ELSEIF (l == 1) THEN
rwork1(:) = 0.d0
DO m1 = 1, 3
rwork1(:)=rwork1(:)+d1(m1,m,isym)*rproj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 2) THEN
rwork1(:) = 0.d0
DO m1 = 1, 5
rwork1(:)=rwork1(:)+d2(m1,m,isym)*rproj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 3) THEN
rwork1(:) = 0.d0
DO m1 = 1, 7
rwork1(:)=rwork1(:)+d3(m1,m,isym)*rproj0(nwfc1+m1,:)
ENDDO
ENDIF
DO ibnd = 1, nbnd
proj (nwfc, ibnd, ik) = proj (nwfc, ibnd, ik) + &
rwork1(ibnd) * rwork1(ibnd) / nsym
ENDDO
ELSE
IF (l == 0) THEN
work1(:) = proj0 (nwfc1 + 1,:)
ELSEIF (l == 1) THEN
work1(:) = 0.d0
DO m1 = 1, 3
work1(:)=work1(:)+d1(m1,m,isym)*proj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 2) THEN
work1(:) = 0.d0
DO m1 = 1, 5
work1(:)=work1(:)+d2(m1,m,isym)*proj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 3) THEN
work1(:) = 0.d0
DO m1 = 1, 7
work1(:)=work1(:)+d3(m1,m,isym)*proj0(nwfc1+m1,:)
ENDDO
ENDIF
DO ibnd = 1, nbnd
proj (nwfc, ibnd, ik) = proj (nwfc, ibnd, ik) + &
work1(ibnd) * conjg (work1(ibnd)) / nsym
ENDDO
ENDIF
ENDDO
ENDDO
ELSE
IF ( gamma_only ) THEN
DO nwfc=1,natomwfc
DO ibnd=1,nbnd
proj(nwfc,ibnd,ik)=abs(rproj0(nwfc,ibnd))**2
ENDDO
ENDDO
ELSE
DO nwfc=1,natomwfc
DO ibnd=1,nbnd
proj(nwfc,ibnd,ik)=abs(proj0(nwfc,ibnd))**2
ENDDO
ENDDO
ENDIF
ENDIF
IF ( gamma_only ) THEN
DEALLOCATE (rwork1)
DEALLOCATE (rproj0)
ELSE
DEALLOCATE (work1)
DEALLOCATE (proj0)
ENDIF
! on k-points
ENDDO
!
DEALLOCATE (e)
IF ( gamma_only ) THEN
DEALLOCATE (roverlap)
ENDIF
CALL deallocate_bec_type (becp)
DEALLOCATE (overlap)
DEALLOCATE (wfcatom)
IF (freeswfcatom) DEALLOCATE (swfcatom)
!
! vectors et and proj are distributed across the pools
! collect data for all k-points to the first pool
!
CALL poolrecover (et, nbnd, nkstot, nks)
CALL poolrecover (proj, nbnd * natomwfc, nkstot, nks)
CALL poolrecover (proj_aux, 2 * nbnd * natomwfc, nkstot, nks)
!
IF ( lwrite_ovp ) THEN
CALL poolrecover (ovps_aux, 2 * natomwfc * natomwfc, nkstot, nks)
ENDIF
!
IF ( ionode ) THEN
!
! write on the file filproj
!
IF (filproj/=' ') THEN
DO is=1,nspin
IF (nspin==2) THEN
IF (is==1) filename=trim(filproj)//'.up'
IF (is==2) filename=trim(filproj)//'.down'
nksinit=(nkstot/2)*(is-1)+1
nkslast=(nkstot/2)*is
ELSE
filename=trim(filproj)
nksinit=1
nkslast=nkstot
ENDIF
iunproj=33
CALL write_io_header(filename, iunproj, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, &
ecutwfc, nkstot/nspin, nbnd, natomwfc)
DO nwfc = 1, natomwfc
WRITE(iunproj,'(2i5,a3,3i5)') &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m
DO ik=nksinit,nkslast
DO ibnd=1,nbnd
WRITE(iunproj,'(2i8,f20.10)') ik,ibnd, &
abs(proj(nwfc,ibnd,ik))
ENDDO
ENDDO
ENDDO
CLOSE(iunproj)
ENDDO
ENDIF
!
! write projections to file using iotk
!
CALL write_proj( "atomic_proj", lbinary, proj_aux, lwrite_ovp, ovps_aux )
!
DEALLOCATE( proj_aux, ovps_aux )
!
! write on the standard output file
!
WRITE( stdout,'(/5x,"Atomic states used for projection")')
WRITE( stdout,'( 5x,"(read from pseudopotential files):"/)')
DO nwfc = 1, natomwfc
WRITE(stdout,1000) &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m
ENDDO
1000 FORMAT (5x,"state #",i4,": atom ",i3," (",a3,"), wfc ",i2, &
" (l=",i1," m=",i2,")")
!
ALLOCATE(idx(natomwfc), proj1 (natomwfc) )
DO ik = 1, nkstot
WRITE( stdout, '(/" k = ",3f14.10)') (xk (i, ik) , i = 1, 3)
DO ibnd = 1, nbnd
WRITE( stdout, '("==== e(",i4,") = ",f11.5," eV ==== ")') &
ibnd, et (ibnd, ik) * rytoev
!
! sort projections by magnitude, in decreasing order
!
DO nwfc = 1, natomwfc
idx (nwfc) = 0
proj1 (nwfc) = - proj (nwfc, ibnd, ik)
ENDDO
!
! projections differing by less than 1.d-4 are considered equal
!
CALL hpsort_eps (natomwfc, proj1, idx, eps4)
!
! only projections that are larger than 0.001 are written
!
DO nwfc = 1, natomwfc
proj1 (nwfc) = - proj1(nwfc)
IF ( abs (proj1(nwfc)) < 0.001d0 ) GOTO 20
ENDDO
nwfc = natomwfc + 1
20 nwfc = nwfc -1
!
! fancy (?!?) formatting
!
WRITE( stdout, '(5x,"psi = ",5(f5.3,"*[#",i4,"]+"))') &
(proj1 (i), idx(i), i = 1, min(5,nwfc))
DO j = 1, (nwfc-1)/5
WRITE( stdout, '(10x,"+",5(f5.3,"*[#",i4,"]+"))') &
(proj1 (i), idx(i), i = 5*j+1, min(5*(j+1),nwfc))
ENDDO
psum = SUM ( proj(1:natomwfc, ibnd, ik) )
WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum
!
ENDDO
ENDDO
DEALLOCATE (idx, proj1)
!
! estimate partial charges (Loewdin) on each atom
!
ALLOCATE ( charges (nat, 0:lmax_wfc, nspin ) )
ALLOCATE ( charges_lm (nat, 0:lmax_wfc, 1:2*lmax_wfc+1, nspin ) )
charges = 0.0d0
charges_lm = 0.d0
DO ik = 1, nkstot
IF ( nspin == 1 ) THEN
current_spin = 1
ELSEIF ( nspin == 2 ) THEN
current_spin = isk ( ik )
ELSE
CALL errore ('projave',' called in the wrong case ',1)
ENDIF
DO ibnd = 1, nbnd
DO nwfc = 1, natomwfc
na= nlmchi(nwfc)%na
l = nlmchi(nwfc)%l
m = nlmchi(nwfc)%m
charges(na,l,current_spin) = charges(na,l,current_spin) + &
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
charges_lm(na,l,m,current_spin) = charges_lm(na,l,m,current_spin) + &
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
ENDDO
ENDDO
ENDDO
!
WRITE( stdout, '(/"Lowdin Charges: "/)')
!
DO na = 1, nat
DO is = 1, nspin
totcharge(is) = SUM(charges(na,0:lmax_wfc,is))
ENDDO
IF ( nspin == 1) THEN
DO l = 0, lmax_wfc
WRITE(stdout, 2000,advance='no') na, totcharge(1), l_label(l), charges(na,l,1)
IF (l /= 0) THEN
DO m = 1, 2*l+1
WRITE( stdout,'(A1,A,''='',F8.4,'', '')',advance='no') &
l_label(l), trim(lm_label(m,l)), charges_lm(na,l,m,1)
ENDDO
ENDIF
WRITE(stdout,*)
ENDDO
ELSEIF ( nspin == 2) THEN
WRITE( stdout, 2000) na, totcharge(1) + totcharge(2), &
( l_label(l), charges(na,l,1) + charges(na,l,2), l=0,lmax_wfc)
DO l = 0, lmax_wfc
WRITE(stdout,2001,advance='no') totcharge(1), l_label(l), charges(na,l,1)
IF (l /= 0) THEN
DO m = 1, 2*l+1
WRITE( stdout,'(A1,A,''='',F8.4,'', '')',advance='no') &
l_label(l), trim(lm_label(m,l)), charges_lm(na,l,m,1)
ENDDO
ENDIF
WRITE(stdout,*)
ENDDO
DO l = 0, lmax_wfc
WRITE(stdout,2002,advance='no') totcharge(2), l_label(l), charges(na,l,2)
IF (l /= 0) THEN
DO m = 1, 2*l+1
WRITE( stdout,'(A1,A,''='',F8.4,'', '')',advance='no') &
l_label(l), trim(lm_label(m,l)), charges_lm(na,l,m,2)
ENDDO
ENDIF
WRITE(stdout,*)
ENDDO
WRITE( stdout, 2003) totcharge(1) - totcharge(2), &
( l_label(l), charges(na,l,1) - charges(na,l,2), l=0,lmax_wfc)
ENDIF
ENDDO
2000 FORMAT (5x,"Atom # ",i3,": total charge = ",f8.4,4(", ",a1," =",f8.4))
2001 FORMAT (15x," spin up = ",f8.4,4(", ",a1," =",f8.4))
2002 FORMAT (15x," spin down = ",f8.4,4(", ",a1," =",f8.4))
2003 FORMAT (15x," polarization = ",f8.4,4(", ",a1," =",f8.4))
!
psum = SUM(charges(:,:,:)) / nelec
WRITE( stdout, '(5x,"Spilling Parameter: ",f8.4)') 1.0d0 - psum
!
! Sanchez-Portal et al., Sol. State Commun. 95, 685 (1995).
! The spilling parameter measures the ability of the basis provided by
! the pseudo-atomic wfc to represent the PW eigenstates,
! by measuring how much of the subspace of the Hamiltonian
! eigenstates falls outside the subspace spanned by the atomic basis
!
DEALLOCATE (charges, charges_lm)
!
ENDIF
!
RETURN
!
END SUBROUTINE projwave
!
!-----------------------------------------------------------------------
SUBROUTINE projwave_nc(filproj, lsym, lwrite_ovp, lbinary )
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc, swfcatom
USE run_info, ONLY: title
USE cell_base
USE constants, ONLY: rytoev, eps4
USE gvect
USE gvecs, ONLY: dual
USE fft_base, ONLY : dfftp
USE klist, ONLY: xk, nks, nkstot, nelec
USE lsda_mod, ONLY: nspin
USE noncollin_module, ONLY: noncolin, npol, angle1, angle2
USE symm_base, ONLY: nsym, irt, t_rev
USE wvfct
USE control_flags, ONLY: gamma_only
USE uspp, ONLY: nkb, vkb
USE uspp_param, ONLY: upf
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc
USE wavefunctions_module, ONLY: evc
USE mp_global, ONLY : intra_pool_comm
USE mp, ONLY : mp_sum
!
USE spin_orb, ONLY: lspinorb, domag
USE projections
!
IMPLICIT NONE
!
CHARACTER(len=*) :: filproj
LOGICAL :: lwrite_ovp, lbinary
LOGICAL :: lsym
LOGICAL :: freeswfcatom
!
INTEGER :: ik, ibnd, i, j, k, na, nb, nt, isym, ind, n, m, m1, n1, &
n2, l, nwfc, nwfc1, lmax_wfc, is, nspin0, iunproj, &
ind0
REAL(DP) :: jj
REAL(DP), ALLOCATABLE :: e (:)
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
COMPLEX(DP), ALLOCATABLE :: overlap(:,:), work(:,:),work1(:), proj0(:,:)
! Some workspace for k-point calculation ...
REAL(DP), ALLOCATABLE :: charges(:,:,:), proj1 (:)
REAL(DP) :: psum, totcharge(2), fact(2), spinor, compute_mj
INTEGER, ALLOCATABLE :: idx(:)
!
COMPLEX(DP) :: d12(2, 2, 48), d32(4, 4, 48), d52(6, 6, 48), &
d72(8, 8, 48)
COMPLEX(DP) :: d012(2, 2, 48), d112(6, 6, 48), d212(10, 10, 48), &
d312(14, 14, 48)
!
!
!
IF (.not.noncolin) CALL errore('projwave_nc','called in the wrong case',1)
IF (gamma_only) CALL errore('projwave_nc','gamma_only not yet implemented',1)
WRITE( stdout, '(/5x,"Calling projwave_nc .... ")')
!
! fill structure nlmchi
!
CALL fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
!
ALLOCATE(wfcatom (npwx*npol,natomwfc) )
IF (.not. ALLOCATED(swfcatom)) THEN
ALLOCATE(swfcatom (npwx*npol, natomwfc ) )
freeswfcatom = .true.
ELSE
freeswfcatom = .false.
ENDIF
CALL allocate_bec_type (nkb, natomwfc, becp )
ALLOCATE(e (natomwfc) )
ALLOCATE(work (natomwfc, natomwfc) )
!
ALLOCATE(overlap (natomwfc, natomwfc) )
ALLOCATE(proj0(natomwfc,nbnd), work1 (nbnd) )
ALLOCATE(proj (natomwfc, nbnd, nkstot) )
ALLOCATE(proj_aux (natomwfc, nbnd, nkstot) )
overlap = (0.d0,0.d0)
proj0 = (0.d0,0.d0)
proj = 0.d0
proj_aux = (0.d0,0.d0)
!
IF ( lwrite_ovp ) THEN
ALLOCATE( ovps_aux(natomwfc, natomwfc, nkstot) )
ELSE
ALLOCATE( ovps_aux(1,1,1) )
ENDIF
ovps_aux = (0.d0, 0.d0)
!
! loop on k points
!
CALL init_us_1
CALL init_at_1
!
IF (lspinorb) THEN
!
! initialize D_Sj for j=1/2, j=3/2, j=5/2 and j=7/2
!
CALL d_matrix_so (d12, d32, d52, d72)
!
ELSE
!
! initialize D_Sl for l=0, l=1, l=2 and l=3
!
CALL d_matrix_nc (d012, d112, d212, d312)
!
ENDIF
!
DO ik = 1, nks
wfcatom = (0.d0,0.d0)
swfcatom= (0.d0,0.d0)
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
CALL atomic_wfc_nc_proj (ik, wfcatom)
!
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL calbec ( npw, vkb, wfcatom, becp )
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
!
! wfcatom = |phi_i> , swfcatom = \hat S |phi_i>
! calculate overlap matrix O_ij =
!
CALL ZGEMM ('C', 'N', natomwfc, natomwfc, npwx*npol, (1.d0, 0.d0), wfcatom, &
npwx*npol, swfcatom, npwx*npol, (0.d0, 0.d0), overlap, natomwfc)
CALL mp_sum ( overlap, intra_pool_comm )
!
! save the overlap matrix
!
IF ( lwrite_ovp ) THEN
!
ovps_aux(:,:,ik) = overlap(:,:)
!
ENDIF
!
! calculate O^{-1/2}
!
CALL cdiagh (natomwfc, overlap, natomwfc, e, work)
DO i = 1, natomwfc
e (i) = 1.d0 / dsqrt (e (i) )
ENDDO
DO i = 1, natomwfc
DO j = i, natomwfc
overlap (i, j) = (0.d0, 0.d0)
DO k = 1, natomwfc
overlap(i, j) = overlap(i, j) + e(k) * work(j, k) * conjg(work (i, k) )
ENDDO
IF (j /= i) overlap (j, i) = conjg (overlap (i, j))
ENDDO
ENDDO
!
! calculate wfcatom = O^{-1/2} \hat S | phi>
!
CALL ZGEMM ('n', 't', npwx*npol, natomwfc, natomwfc, (1.d0, 0.d0) , &
swfcatom, npwx*npol, overlap, natomwfc, (0.d0, 0.d0), wfcatom, npwx*npol)
!
! make the projection
!
CALL ZGEMM ('C','N',natomwfc, nbnd, npwx*npol, (1.d0, 0.d0), wfcatom, &
npwx*npol, evc, npwx*npol, (0.d0, 0.d0), proj0, natomwfc)
CALL mp_sum ( proj0( :, 1:nbnd ), intra_pool_comm )
!
proj_aux(:,:,ik) = proj0(:,:)
!
IF (lsym) THEN
DO nwfc = 1, natomwfc
!
! atomic wavefunction nwfc is on atom na
!
IF (lspinorb) THEN
na= nlmchi(nwfc)%na
n = nlmchi(nwfc)%n
l = nlmchi(nwfc)%l
m = nlmchi(nwfc)%m
ind0 = nlmchi(nwfc)%ind
jj = nlmchi(nwfc)%jj
!
DO isym = 1, nsym
!-- check for the time reversal
IF (t_rev(isym) == 1) THEN
ind = 2*jj + 2 - ind0
ELSE
ind = ind0
ENDIF
!--
nb = irt (isym, na)
DO nwfc1 =1, natomwfc
IF (nlmchi(nwfc1)%na == nb .and. &
nlmchi(nwfc1)%n == nlmchi(nwfc)%n .and. &
nlmchi(nwfc1)%l == nlmchi(nwfc)%l .and. &
nlmchi(nwfc1)%jj == nlmchi(nwfc)%jj .and. &
nlmchi(nwfc1)%ind == 1 ) GOTO 10
ENDDO
CALL errore('projwave_nc','cannot symmetrize',1)
10 nwfc1=nwfc1-1
!
! nwfc1 is the first rotated atomic wfc corresponding to nwfc
!
IF (abs(jj-0.5d0)<1.d-8) THEN
work1(:) = 0.d0
DO m1 = 1, 2
work1(:)=work1(:)+d12(m1,ind,isym)*proj0(nwfc1+m1,:)
ENDDO
ELSEIF (abs(jj-1.5d0)<1.d-8) THEN
work1(:) = 0.d0
DO m1 = 1, 4
work1(:)=work1(:)+d32(m1,ind,isym)*proj0(nwfc1 + m1,:)
ENDDO
ELSEIF (abs(jj-2.5d0)<1.d-8) THEN
work1(:) = 0.d0
DO m1 = 1, 6
work1(:)=work1(:)+d52(m1,ind,isym)*proj0(nwfc1+m1,:)
ENDDO
ELSEIF (abs(jj-3.5d0)<1.d-8) THEN
work1(:) = 0.d0
DO m1 = 1, 8
work1(:)=work1(:)+d72(m1,ind,isym)*proj0(nwfc1+m1,:)
ENDDO
ENDIF
DO ibnd = 1, nbnd
proj (nwfc, ibnd, ik) = proj (nwfc, ibnd, ik) + &
work1(ibnd) * conjg (work1(ibnd)) / nsym
ENDDO
! on symmetries
!-- in a nonmagnetic case - another loop with the time reversal
IF (.not.domag.and.ind==ind0) THEN
ind = 2*jj + 2 - ind0
nwfc1 = nwfc1 + 1
GOTO 10
ENDIF
!--
ENDDO
!-- in a nonmagnetic case - rescale
IF (.not.domag) THEN
DO ibnd = 1, nbnd
proj(nwfc,ibnd,ik) = 0.5d0*proj(nwfc,ibnd,ik)
ENDDO
ENDIF
!--
ELSE
na= nlmchi(nwfc)%na
n = nlmchi(nwfc)%n
l = nlmchi(nwfc)%l
m = nlmchi(nwfc)%m
ind0 = nlmchi(nwfc)%ind
!
DO isym = 1, nsym
!-- check for the time reversal
IF (t_rev(isym) == 1) THEN
ind = 2*m - ind0 + 2*l + 1
ELSE
ind = ind0
ENDIF
!--
nb = irt (isym, na)
DO nwfc1 =1, natomwfc
IF (nlmchi(nwfc1)%na == nb .and. &
nlmchi(nwfc1)%n == nlmchi(nwfc)%n .and. &
nlmchi(nwfc1)%l == nlmchi(nwfc)%l .and. &
nlmchi(nwfc1)%m == 1 .and. &
nlmchi(nwfc1)%ind == 1) GOTO 15
ENDDO
CALL errore('projwave_nc','cannot symmetrize',1)
15 nwfc1=nwfc1-1
IF (l == 0) THEN
work1(:) = 0.d0
DO m1 = 1, 2
work1(:) = work1(:) + d012 (m1, ind, isym) * &
proj0 (nwfc1 + m1,:)
ENDDO
ELSEIF (l == 1) THEN
work1(:) = 0.d0
DO m1 = 1, 6
work1(:) = work1(:) + d112 (m1, ind, isym) * &
proj0 (nwfc1 + m1,:)
ENDDO
ELSEIF (l == 2) THEN
work1(:) = 0.d0
DO m1 = 1, 10
work1(:) = work1(:) + d212 (m1, ind, isym) * &
proj0 (nwfc1 + m1,:)
ENDDO
ELSEIF (l == 3) THEN
work1(:) = 0.d0
DO m1 = 1, 14
work1(:) = work1(:) + d312 (m1, ind, isym) * &
proj0 (nwfc1 + m1,:)
ENDDO
ENDIF
DO ibnd = 1, nbnd
proj (nwfc, ibnd, ik) = proj (nwfc, ibnd, ik) + &
work1(ibnd) * conjg (work1(ibnd)) / nsym
ENDDO
! on symmetries
ENDDO
ENDIF
! on atomic wavefunctions
ENDDO
ELSE
DO nwfc=1,natomwfc
DO ibnd=1,nbnd
proj(nwfc,ibnd,ik)=abs(proj0(nwfc,ibnd))**2
ENDDO
ENDDO
ENDIF
! on k-points
ENDDO
!
DEALLOCATE (work)
DEALLOCATE (work1)
DEALLOCATE (proj0)
DEALLOCATE (e)
CALL deallocate_bec_type (becp)
DEALLOCATE (overlap)
DEALLOCATE (wfcatom)
IF (freeswfcatom) DEALLOCATE (swfcatom)
!
! vectors et and proj are distributed across the pools
! collect data for all k-points to the first pool
!
CALL poolrecover (et, nbnd, nkstot, nks)
CALL poolrecover (proj, nbnd * natomwfc, nkstot, nks)
CALL poolrecover (proj_aux, 2 * nbnd * natomwfc, nkstot, nks)
!
IF ( lwrite_ovp ) THEN
CALL poolrecover (ovps_aux, 2 * natomwfc * natomwfc, nkstot, nks)
ENDIF
!
IF ( ionode ) THEN
!
! write on the file filproj
!
IF (filproj/=' ') THEN
iunproj=33
CALL write_io_header(filproj, iunproj, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, ecutwfc, &
nkstot,nbnd,natomwfc)
DO nwfc = 1, natomwfc
IF (lspinorb) THEN
WRITE(iunproj,1000) &
nwfc, nlmchi(nwfc)%na,atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n,nlmchi(nwfc)%jj,nlmchi(nwfc)%l, &
compute_mj(nlmchi(nwfc)%jj,nlmchi(nwfc)%l,nlmchi(nwfc)%m)
ELSE
WRITE(iunproj,1500) &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m, &
0.5d0-int(nlmchi(nwfc)%ind/(2*nlmchi(nwfc)%l+2))
ENDIF
DO ik=1,nkstot
DO ibnd=1,nbnd
WRITE(iunproj,'(2i8,f20.10)') ik,ibnd,abs(proj(nwfc,ibnd,ik))
ENDDO
ENDDO
ENDDO
CLOSE(iunproj)
ENDIF
!
! write projections to file using iotk
!
CALL write_proj( "atomic_proj", lbinary, proj_aux, lwrite_ovp, ovps_aux )
!
DEALLOCATE( proj_aux, ovps_aux )
!
! write on the standard output file
!
WRITE( stdout,'(/5x,"Atomic states used for projection")')
WRITE( stdout,'( 5x,"(read from pseudopotential files):"/)')
IF (lspinorb) THEN
DO nwfc = 1, natomwfc
WRITE(stdout,1000) &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%jj, nlmchi(nwfc)%l, &
compute_mj(nlmchi(nwfc)%jj,nlmchi(nwfc)%l,nlmchi(nwfc)%m)
ENDDO
1000 FORMAT (5x,"state #",i3,": atom ",i3," (",a3,"), wfc ",i2, &
" (j=",f3.1," l=",i1," m_j=",f4.1,")")
ELSE
DO nwfc = 1, natomwfc
WRITE(stdout,1500) &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m, &
0.5d0-int(nlmchi(nwfc)%ind/(2*nlmchi(nwfc)%l+2))
ENDDO
1500 FORMAT (5x,"state #",i3,": atom ",i3," (",a3,"), wfc ",i2, &
" (l=",i1," m=",i2," s_z=",f4.1,")")
ENDIF
!
ALLOCATE(idx (natomwfc), proj1 (natomwfc) )
DO ik = 1, nkstot
WRITE( stdout, '(/" k = ",3f14.10)') (xk (i, ik) , i = 1, 3)
DO ibnd = 1, nbnd
WRITE( stdout, '("==== e(",i4,") = ",f11.5," eV ==== ")') &
ibnd, et (ibnd, ik) * rytoev
!
! sort projections by magnitude, in decreasing order
!
DO nwfc = 1, natomwfc
idx (nwfc) = 0
proj1 (nwfc) = - proj (nwfc, ibnd, ik)
ENDDO
CALL hpsort_eps (natomwfc, proj1, idx, eps4)
!
! only projections that are larger than 0.001 are written
!
DO nwfc = 1, natomwfc
proj1 (nwfc) = - proj1(nwfc)
IF ( abs (proj1(nwfc)) < 0.001d0 ) GOTO 20
ENDDO
nwfc = natomwfc + 1
20 nwfc = nwfc -1
!
! fancy (?!?) formatting
!
WRITE( stdout, '(5x,"psi = ",5(f5.3,"*[#",i3,"]+"))') &
(proj1 (i), idx(i), i = 1, min(5,nwfc))
DO j = 1, (nwfc-1)/5
WRITE( stdout, '(10x,"+",5(f5.3,"*[#",i3,"]+"))') &
(proj1 (i), idx(i), i = 5*j+1, min(5*(j+1),nwfc))
ENDDO
psum = SUM ( proj(1:natomwfc, ibnd, ik) )
WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum
!
ENDDO
ENDDO
DEALLOCATE (idx, proj1)
!
! estimate partial charges (Loewdin) on each atom
!
IF (lspinorb) THEN
nspin0 = 1
ELSE
nspin0 = 2
ENDIF
ALLOCATE ( charges (nat, 0:lmax_wfc, nspin0 ) )
charges = 0.0d0
IF (lspinorb) THEN
DO ik = 1, nkstot
DO ibnd = 1, nbnd
DO nwfc = 1, natomwfc
na= nlmchi(nwfc)%na
l = nlmchi(nwfc)%l
charges(na,l,1) = charges(na,l,1) + &
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
ENDDO
ENDDO
ENDDO
ELSE
DO ik = 1, nkstot
DO ibnd = 1, nbnd
DO nwfc = 1, natomwfc
na= nlmchi(nwfc)%na
l = nlmchi(nwfc)%l
IF ( nlmchi(nwfc)%ind<=(2*l+1)) THEN
charges(na,l,1) = charges(na,l,1) + &
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
ELSE
charges(na,l,2) = charges(na,l,2) + &
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
ENDIF
ENDDO
ENDDO
ENDDO
ENDIF
!
WRITE( stdout, '(/"Lowdin Charges: "/)')
!
DO na = 1, nat
DO is = 1, nspin0
totcharge(is) = SUM(charges(na,0:lmax_wfc,is))
ENDDO
IF ( nspin0 == 1) THEN
WRITE( stdout, 2000) na, totcharge(1), &
( charges(na,l,1), l= 0,lmax_wfc)
ELSEIF ( nspin0 == 2) THEN
WRITE( stdout, 2000) na, totcharge(1) + totcharge(2), &
( charges(na,l,1) + charges(na,l,2), l=0,lmax_wfc)
WRITE( stdout, 2001) totcharge(1), &
( charges(na,l,1), l= 0,lmax_wfc)
WRITE( stdout, 2002) totcharge(2), &
( charges(na,l,2), l= 0,lmax_wfc)
WRITE( stdout, 2003) totcharge(1) - totcharge(2), &
( charges(na,l,1) - charges(na,l,2), l=0,lmax_wfc)
ENDIF
ENDDO
2000 FORMAT (5x,"Atom # ",i3,": total charge = ",f8.4 ,&
& ", s, p, d, f = ",4f8.4)
2001 FORMAT (15x," spin up = ",f8.4 , &
& ", s, p, d, f = ",4f8.4)
2002 FORMAT (15x," spin down = ",f8.4 , &
& ", s, p, d, f = ",4f8.4)
2003 FORMAT (15x," polarization = ",f8.4 , &
& ", s, p, d, f = ",4f8.4)
!
psum = sum(charges(:,:,:)) / nelec
WRITE( stdout, '(5x,"Spilling Parameter: ",f8.4)') 1.0d0 - psum
!
! Sanchez-Portal et al., Sol. State Commun. 95, 685 (1995).
! The spilling parameter measures the ability of the basis provided by
! the pseudo-atomic wfc to represent the PW eigenstates,
! by measuring how much of the subspace of the Hamiltonian
! eigenstates falls outside the subspace spanned by the atomic basis
!
DEALLOCATE (charges)
!
ENDIF
!
RETURN
!
END SUBROUTINE projwave_nc
!
!-----------------------------------------------------------------------
FUNCTION compute_mj(j,l,m)
!-----------------------------------------------------------------------
USE kinds, ONLY: DP
IMPLICIT NONE
!
REAL(DP) :: compute_mj, j
INTEGER :: l, m
IF (abs(j-l-0.5d0)<1.d-4) THEN
compute_mj=m+0.5d0
ELSEIF (abs(j-l+0.5d0)<1.d-4) THEN
compute_mj=m-0.5d0
ELSE
CALL errore('compute_mj','l and j not compatible',1)
ENDIF
RETURN
END FUNCTION compute_mj
!
!-----------------------------------------------------------------------
SUBROUTINE write_proj (filename, lbinary, projs, lwrite_ovp, ovps )
!-----------------------------------------------------------------------
!
USE kinds
USE io_files, ONLY : iun => iunsat, prefix, tmp_dir
USE basis, ONLY : natomwfc
USE cell_base
USE klist, ONLY : wk, xk, nkstot, nelec
USE noncollin_module, ONLY : noncolin
USE lsda_mod, ONLY : nspin, isk
USE ener, ONLY : ef
USE wvfct, ONLY : et, nbnd
USE iotk_module
IMPLICIT NONE
CHARACTER(*), INTENT(IN) :: filename
LOGICAL, INTENT(IN) :: lbinary
COMPLEX(DP), INTENT(IN) :: projs(natomwfc,nbnd,nkstot)
LOGICAL, INTENT(IN) :: lwrite_ovp
COMPLEX(DP), INTENT(IN) :: ovps(natomwfc,natomwfc,nkstot)
!
CHARACTER(256) :: tmp
CHARACTER(iotk_attlenx) :: attr
INTEGER :: ik, ik_eff, isp, ia, ierr, num_k_points
!
! subroutine body
!
tmp = trim( tmp_dir ) // trim( prefix ) // '.save/' //trim(filename)
!
IF ( lbinary ) THEN
tmp = TRIM(tmp) // ".dat"
ELSE
tmp = TRIM(tmp) // ".xml"
ENDIF
!
CALL iotk_open_write(iun, FILE=trim(tmp), ROOT="ATOMIC_PROJECTIONS", &
BINARY=lbinary, IERR=ierr )
IF ( ierr /= 0 ) RETURN
!
!
num_k_points = nkstot
IF ( nspin == 2 ) num_k_points = nkstot / 2
!
CALL iotk_write_begin(iun, "HEADER")
!
CALL iotk_write_dat(iun, "NUMBER_OF_BANDS", nbnd)
CALL iotk_write_dat(iun, "NUMBER_OF_K-POINTS", num_k_points )
CALL iotk_write_dat(iun, "NUMBER_OF_SPIN_COMPONENTS", nspin)
CALL iotk_write_dat(iun, "NON-COLINEAR_CALCULATION",noncolin)
CALL iotk_write_dat(iun, "NUMBER_OF_ATOMIC_WFC", natomwfc)
CALL iotk_write_dat(iun, "NUMBER_OF_ELECTRONS", nelec )
CALL iotk_write_attr(attr, "UNITS", " 2 pi / a", FIRST=.true. )
CALL iotk_write_empty (iun, "UNITS_FOR_K-POINTS", ATTR=attr)
CALL iotk_write_attr(attr, "UNITS", "Rydberg", FIRST=.true. )
CALL iotk_write_empty (iun, "UNITS_FOR_ENERGY", ATTR=attr)
CALL iotk_write_dat(iun, "FERMI_ENERGY", ef )
!
CALL iotk_write_end(iun, "HEADER")
!
!
CALL iotk_write_dat(iun, "K-POINTS", xk(:,1:num_k_points) , COLUMNS=3 )
CALL iotk_write_dat(iun, "WEIGHT_OF_K-POINTS", wk(1:num_k_points), COLUMNS=8 )
!
CALL iotk_write_begin(iun, "EIGENVALUES")
!
DO ik=1,num_k_points
!
CALL iotk_write_begin( iun, "K-POINT"//trim(iotk_index(ik)) )
!
IF ( nspin == 2 ) THEN
!
ik_eff = ik + num_k_points
!
CALL iotk_write_dat( iun, "EIG.1", et(:,ik) )
CALL iotk_write_dat( iun, "EIG.2", et(:,ik_eff) )
!
ELSE
!
CALL iotk_write_dat( iun, "EIG", et(:,ik) )
!
ENDIF
!
CALL iotk_write_end( iun, "K-POINT"//trim(iotk_index(ik)) )
!
ENDDO
!
CALL iotk_write_end(iun, "EIGENVALUES")
!
! main loop atomic wfc
!
CALL iotk_write_begin(iun, "PROJECTIONS")
!
DO ik=1,num_k_points
!
CALL iotk_write_begin( iun, "K-POINT"//trim(iotk_index(ik)) )
!
IF ( nspin == 2 ) THEN
!
CALL iotk_write_begin ( iun, "SPIN.1" )
!
DO ia = 1, natomwfc
CALL iotk_write_dat(iun, "ATMWFC"//trim(iotk_index(ia)), projs(ia,:,ik) )
ENDDO
!
CALL iotk_write_end ( iun, "SPIN.1" )
!
ik_eff = ik + num_k_points
!
CALL iotk_write_begin ( iun, "SPIN.2" )
!
DO ia = 1, natomwfc
CALL iotk_write_dat(iun, "ATMWFC"//trim(iotk_index(ia)), projs(ia,:,ik_eff) )
ENDDO
!
CALL iotk_write_end ( iun, "SPIN.2" )
!
ELSE
!
DO ia = 1,natomwfc
CALL iotk_write_dat(iun, "ATMWFC"//trim(iotk_index(ia)), projs(ia,:,ik) )
ENDDO
!
ENDIF
!
CALL iotk_write_end( iun, "K-POINT"//trim(iotk_index(ik)) )
!
ENDDO
!
CALL iotk_write_end(iun, "PROJECTIONS")
!
! overlaps
!
IF ( lwrite_ovp ) THEN
!
CALL iotk_write_begin(iun, "OVERLAPS")
!
DO ik=1,num_k_points
!
CALL iotk_write_begin( iun, "K-POINT"//trim(iotk_index(ik)) )
!
DO isp = 1, nspin
!
ik_eff = ik + num_k_points * ( isp -1 )
!
CALL iotk_write_dat(iun, "OVERLAP"//trim(iotk_index(isp)), ovps(:,:,ik_eff) )
!
!
ENDDO
!
CALL iotk_write_end( iun, "K-POINT"//trim(iotk_index(ik)) )
!
ENDDO
!
CALL iotk_write_end(iun, "OVERLAPS")
!
ENDIF
!
! closing the file
!
CALL iotk_close_write(iun)
END SUBROUTINE write_proj
!
! projwave with distributed matrixes
!
!-----------------------------------------------------------------------
SUBROUTINE pprojwave( filproj, lsym, lwrite_ovp, lbinary )
!-----------------------------------------------------------------------
!
USE io_global, ONLY : stdout, ionode
USE run_info, ONLY: title
USE ions_base, ONLY : zv, tau, nat, ntyp => nsp, ityp, atm
USE basis, ONLY : natomwfc, swfcatom
USE cell_base
USE constants, ONLY: rytoev, eps4
USE gvect
USE gvecs, ONLY: dual
USE fft_base, ONLY : dfftp
USE klist, ONLY: xk, nks, nkstot, nelec
USE lsda_mod, ONLY: nspin, isk, current_spin
USE symm_base, ONLY: nsym, irt, d1, d2, d3
USE wvfct
USE control_flags, ONLY: gamma_only
USE uspp, ONLY: nkb, vkb
USE uspp_param, ONLY: upf
USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type
USE io_files, ONLY: nd_nmbr, prefix, tmp_dir, nwordwfc, iunwfc
USE spin_orb, ONLY: lspinorb
USE mp, ONLY: mp_bcast
USE mp_global, ONLY : npool, nproc_pool, me_pool, root_pool, &
intra_pool_comm, me_image, &
ortho_comm, np_ortho, me_ortho, ortho_comm_id, &
leg_ortho
USE wavefunctions_module, ONLY: evc
USE parallel_toolkit, ONLY : zsqmred, zsqmher, zsqmdst, zsqmcll, dsqmsym
USE zhpev_module, ONLY : pzhpev_drv, zhpev_drv
USE descriptors, ONLY : la_descriptor, descla_init
USE projections
!
IMPLICIT NONE
!
INTEGER, EXTERNAL :: find_free_unit
!
COMPLEX(DP), PARAMETER :: zero = ( 0.0d0, 0.0d0 )
COMPLEX(DP), PARAMETER :: one = ( 1.0d0, 0.0d0 )
CHARACTER (len=*) :: filproj
LOGICAL :: lwrite_ovp, lbinary
!
INTEGER :: ik, ibnd, i, j, na, nb, nt, isym, n, m, m1, l, nwfc,&
nwfc1, lmax_wfc, is, iunproj, iunaux
REAL(DP), ALLOCATABLE :: e (:)
COMPLEX(DP), ALLOCATABLE :: wfcatom (:,:)
COMPLEX(DP), ALLOCATABLE :: work1(:), proj0(:,:)
COMPLEX(DP), ALLOCATABLE :: overlap_d(:,:), work_d(:,:), diag(:,:), vv(:,:)
COMPLEX(DP), ALLOCATABLE :: e_work_d(:,:)
! Some workspace for k-point calculation ...
REAL (DP), ALLOCATABLE ::rwork1(:),rproj0(:,:)
REAL (DP), ALLOCATABLE ::roverlap_d(:,:)
! ... or for gamma-point.
REAL(DP), ALLOCATABLE :: charges(:,:,:), proj1 (:)
REAL(DP) :: psum, totcharge(2)
INTEGER :: nksinit, nkslast
CHARACTER(len=256) :: filename
CHARACTER(len=256) :: auxname
CHARACTER (len=1) :: l_label(0:3)=(/'s','p','d','f'/)
INTEGER, ALLOCATABLE :: idx(:)
LOGICAL :: lsym
LOGICAL :: freeswfcatom
TYPE(la_descriptor) :: desc
TYPE(la_descriptor), ALLOCATABLE :: desc_ip( :, : )
INTEGER, ALLOCATABLE :: rank_ip( :, : )
! matrix distribution descriptors
INTEGER :: nx, nrl, nrlx
! maximum local block dimension
LOGICAL :: la_proc
! flag to distinguish procs involved in linear algebra
INTEGER, ALLOCATABLE :: notcnv_ip( : )
INTEGER, ALLOCATABLE :: ic_notcnv( : )
!
!
WRITE( stdout, '(/5x,"Calling pprojwave .... ")')
IF ( gamma_only ) THEN
WRITE( stdout, '(5x,"gamma-point specific algorithms are used")')
ENDIF
!
! Open file as temporary storage
!
iunaux = find_free_unit()
auxname = TRIM(tmp_dir) // TRIM(ADJUSTL(prefix)) // '.AUX' // TRIM(nd_nmbr)
OPEN( unit=iunaux, file=trim(auxname), status='unknown', form='unformatted')
!
!
ALLOCATE( ic_notcnv( np_ortho(2) ) )
ALLOCATE( notcnv_ip( np_ortho(2) ) )
ALLOCATE( desc_ip( np_ortho(1), np_ortho(2) ) )
ALLOCATE( rank_ip( np_ortho(1), np_ortho(2) ) )
!
CALL desc_init( natomwfc, desc, desc_ip )
!
! initialize D_Sl for l=1, l=2 and l=3, for l=0 D_S0 is 1
!
CALL d_matrix (d1, d2, d3)
!
! fill structure nlmchi
!
CALL fill_nlmchi ( natomwfc, nwfc, lmax_wfc )
!
IF( ionode ) THEN
WRITE( stdout, * )
WRITE( stdout, * ) ' Problem Sizes '
WRITE( stdout, * ) ' natomwfc = ', natomwfc
WRITE( stdout, * ) ' nbnd = ', nbnd
WRITE( stdout, * ) ' nkstot = ', nkstot
WRITE( stdout, * ) ' npwx = ', npwx
WRITE( stdout, * ) ' nkb = ', nkb
WRITE( stdout, * )
ENDIF
!
ALLOCATE( proj (natomwfc, nbnd, nkstot) )
proj = 0.d0
!
! this allocation is left written as fake
! because the overlap matrix should be collected
! in order to be proerly written
!
IF ( lwrite_ovp .AND. .FALSE. ) THEN
ALLOCATE( ovps_aux (natomwfc, natomwfc, nkstot) )
ELSE
ALLOCATE( ovps_aux (1, 1, 1) )
ENDIF
ovps_aux = (0.d0, 0.d0)
IF (.not. ALLOCATED(swfcatom)) THEN
ALLOCATE(swfcatom (npwx , natomwfc ) )
freeswfcatom = .true.
ELSE
freeswfcatom = .false.
ENDIF
ALLOCATE(wfcatom (npwx, natomwfc) )
!
ALLOCATE(e (natomwfc) )
!
! loop on k points
!
CALL init_us_1
CALL init_at_1
!
DO ik = 1, nks
!
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
CALL atomic_wfc (ik, wfcatom)
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL allocate_bec_type ( nkb, natomwfc, becp )
CALL calbec ( npw, vkb, wfcatom, becp)
CALL s_psi (npwx, npw, natomwfc, wfcatom, swfcatom)
CALL deallocate_bec_type (becp)
!
! wfcatom = |phi_i> , swfcatom = \hat S |phi_i>
! calculate overlap matrix O_ij =
!
IF( la_proc ) THEN
ALLOCATE(overlap_d (nx, nx) )
ELSE
ALLOCATE(overlap_d (1, 1) )
ENDIF
overlap_d = (0.d0,0.d0)
IF ( gamma_only ) THEN
IF( la_proc ) THEN
ALLOCATE(roverlap_d (nx, nx) )
ELSE
ALLOCATE(roverlap_d (1, 1) )
ENDIF
roverlap_d = 0.d0
CALL calbec_ddistmat( npw, wfcatom, swfcatom, natomwfc, nx, roverlap_d )
overlap_d(:,:)=cmplx(roverlap_d(:,:),0.0_dp, kind=dp)
! TEMP: diagonalization routine for real matrix should be used instead
ELSE
CALL calbec_zdistmat( npw, wfcatom, swfcatom, natomwfc, nx, overlap_d )
ENDIF
!
! calculate O^{-1/2}
!
IF ( desc%active_node > 0 ) THEN
!
! Compute local dimension of the cyclically distributed matrix
!
ALLOCATE(work_d (nx, nx) )
nrl = desc%nrl
nrlx = desc%nrlx
ALLOCATE( diag( nrlx, natomwfc ) )
ALLOCATE( vv( nrlx, natomwfc ) )
!
CALL blk2cyc_zredist( natomwfc, diag, nrlx, natomwfc, overlap_d, nx, nx, desc )
!
CALL pzhpev_drv( 'V', diag, nrlx, e, vv, nrlx, nrl, natomwfc, &
desc%npc * desc%npr, desc%mype, desc%comm )
!
CALL cyc2blk_zredist( natomwfc, vv, nrlx, natomwfc, work_d, nx, nx, desc )
!
DEALLOCATE( vv )
DEALLOCATE( diag )
!
ELSE
ALLOCATE(work_d (1, 1) )
ENDIF
CALL mp_bcast( e, root_pool, intra_pool_comm )
DO i = 1, natomwfc
e (i) = 1.d0 / dsqrt (e (i) )
ENDDO
IF ( desc%active_node > 0 ) THEN
ALLOCATE(e_work_d (nx, nx) )
DO j = 1, desc%nc
DO i = 1, desc%nr
e_work_d( i, j ) = e( j + desc%ic - 1 ) * work_d( i, j )
ENDDO
ENDDO
CALL sqr_zmm_cannon( 'N', 'C', natomwfc, ONE, e_work_d, nx, work_d, nx, ZERO, overlap_d, nx, desc )
CALL zsqmher( natomwfc, overlap_d, nx, desc )
DEALLOCATE( e_work_d )
ENDIF
!
DEALLOCATE( work_d )
!
! calculate wfcatom = O^{-1/2} \hat S | phi>
!
IF ( gamma_only ) THEN
! TEMP: diagonalization routine for real matrix should be used instead
roverlap_d(:,:)=REAL(overlap_d(:,:),DP)
CALL wf_times_roverlap( swfcatom, roverlap_d, wfcatom )
DEALLOCATE( roverlap_d )
ELSE
CALL wf_times_overlap( swfcatom, overlap_d, wfcatom )
ENDIF
IF( ALLOCATED( overlap_d ) ) DEALLOCATE( overlap_d )
!
! make the projection
!
IF ( gamma_only ) THEN
!
ALLOCATE( rproj0(natomwfc,nbnd), rwork1 (nbnd) )
CALL calbec ( npw, wfcatom, evc, rproj0)
!
WRITE( iunaux ) rproj0
!
ELSE
!
ALLOCATE( proj0(natomwfc,nbnd), work1 (nbnd) )
CALL calbec ( npw, wfcatom, evc, proj0)
!
WRITE( iunaux ) proj0
!
ENDIF
!
! symmetrize the projections
!
IF (lsym) THEN
!
DO nwfc = 1, natomwfc
!
! atomic wavefunction nwfc is on atom na
!
na= nlmchi(nwfc)%na
n = nlmchi(nwfc)%n
l = nlmchi(nwfc)%l
m = nlmchi(nwfc)%m
!
DO isym = 1, nsym
!
nb = irt (isym, na)
DO nwfc1 =1, natomwfc
IF (nlmchi(nwfc1)%na == nb .and. &
nlmchi(nwfc1)%n == nlmchi(nwfc)%n .and. &
nlmchi(nwfc1)%l == nlmchi(nwfc)%l .and. &
nlmchi(nwfc1)%m == 1 ) GOTO 10
ENDDO
CALL errore('pprojwave','cannot symmetrize',1)
10 nwfc1=nwfc1-1
!
! nwfc1 is the first rotated atomic wfc corresponding to nwfc
!
IF ( gamma_only ) THEN
IF (l == 0) THEN
rwork1(:) = rproj0 (nwfc1 + 1,:)
ELSEIF (l == 1) THEN
rwork1(:) = 0.d0
DO m1 = 1, 3
rwork1(:)=rwork1(:)+d1(m1,m,isym)*rproj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 2) THEN
rwork1(:) = 0.d0
DO m1 = 1, 5
rwork1(:)=rwork1(:)+d2(m1,m,isym)*rproj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 3) THEN
rwork1(:) = 0.d0
DO m1 = 1, 7
rwork1(:)=rwork1(:)+d3(m1,m,isym)*rproj0(nwfc1+m1,:)
ENDDO
ENDIF
DO ibnd = 1, nbnd
proj (nwfc, ibnd, ik) = proj (nwfc, ibnd, ik) + &
rwork1(ibnd) * rwork1(ibnd) / nsym
ENDDO
ELSE
IF (l == 0) THEN
work1(:) = proj0 (nwfc1 + 1,:)
ELSEIF (l == 1) THEN
work1(:) = 0.d0
DO m1 = 1, 3
work1(:)=work1(:)+d1(m1,m,isym)*proj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 2) THEN
work1(:) = 0.d0
DO m1 = 1, 5
work1(:)=work1(:)+d2(m1,m,isym)*proj0(nwfc1+m1,:)
ENDDO
ELSEIF (l == 3) THEN
work1(:) = 0.d0
DO m1 = 1, 7
work1(:)=work1(:)+d3(m1,m,isym)*proj0(nwfc1+m1,:)
ENDDO
ENDIF
DO ibnd = 1, nbnd
proj (nwfc, ibnd, ik) = proj (nwfc, ibnd, ik) + &
work1(ibnd) * conjg (work1(ibnd)) / nsym
ENDDO
ENDIF
ENDDO
ENDDO
!
ELSE
!
IF ( gamma_only ) THEN
DO nwfc=1,natomwfc
DO ibnd=1,nbnd
proj(nwfc,ibnd,ik)=abs(rproj0(nwfc,ibnd))**2
ENDDO
ENDDO
ELSE
DO nwfc=1,natomwfc
DO ibnd=1,nbnd
proj(nwfc,ibnd,ik)=abs(proj0(nwfc,ibnd))**2
ENDDO
ENDDO
ENDIF
!
ENDIF
!
IF ( gamma_only ) THEN
DEALLOCATE (rwork1)
DEALLOCATE (rproj0)
ELSE
DEALLOCATE (work1)
DEALLOCATE (proj0)
ENDIF
!
ENDDO
!
!
DEALLOCATE (e)
!
DEALLOCATE (wfcatom)
IF (freeswfcatom) DEALLOCATE (swfcatom)
!
CLOSE( unit=iunaux )
!
!
! vectors et and proj are distributed across the pools
! collect data for all k-points to the first pool
!
CALL poolrecover (et, nbnd, nkstot, nks)
CALL poolrecover (proj, nbnd * natomwfc, nkstot, nks)
!
! Recover proj_aux
!
OPEN( unit=iunaux, file=trim(auxname), status='old', form='unformatted')
ALLOCATE( proj_aux (natomwfc, nbnd, nkstot) )
proj_aux = (0.d0, 0.d0)
!
DO ik = 1, nks
!
IF( gamma_only ) THEN
ALLOCATE( rproj0( natomwfc, nbnd ) )
READ( iunaux ) rproj0(:,:)
proj_aux(:,:,ik) = cmplx( rproj0(:,:), 0.00_dp, kind=dp )
DEALLOCATE ( rproj0 )
ELSE
READ( iunaux ) proj_aux(:,:,ik)
ENDIF
!
ENDDO
!
CALL poolrecover (proj_aux, 2 * nbnd * natomwfc, nkstot, nks)
!
CLOSE( unit=iunaux, status='delete' )
!
IF ( ionode ) THEN
!
! write on the file filproj
!
IF (filproj/=' ') THEN
DO is=1,nspin
IF (nspin==2) THEN
IF (is==1) filename=trim(filproj)//'.up'
IF (is==2) filename=trim(filproj)//'.down'
nksinit=(nkstot/2)*(is-1)+1
nkslast=(nkstot/2)*is
ELSE
filename=trim(filproj)
nksinit=1
nkslast=nkstot
ENDIF
iunproj=33
CALL write_io_header(filename, iunproj, title, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, &
dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, ntyp, ibrav, celldm, at, gcutm, dual, &
ecutwfc, nkstot/nspin,nbnd,natomwfc)
DO nwfc = 1, natomwfc
WRITE(iunproj,'(2i5,a3,3i5)') &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m
DO ik=nksinit,nkslast
DO ibnd=1,nbnd
WRITE(iunproj,'(2i8,f20.10)') ik,ibnd, &
abs(proj(nwfc,ibnd,ik))
ENDDO
ENDDO
ENDDO
CLOSE(iunproj)
ENDDO
ENDIF
!
! write projections to file using iotk
!
CALL write_proj( "atomic_proj", lbinary, proj_aux, .FALSE., ovps_aux )
!
DEALLOCATE( proj_aux, ovps_aux )
!
! write on the standard output file
!
WRITE( stdout,'(/5x,"Atomic states used for projection")')
WRITE( stdout,'( 5x,"(read from pseudopotential files):"/)')
DO nwfc = 1, natomwfc
WRITE(stdout,1000) &
nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m
ENDDO
1000 FORMAT (5x,"state #",i4,": atom ",i3," (",a3,"), wfc ",i2, &
" (l=",i1," m=",i2,")")
!
ALLOCATE(idx(natomwfc), proj1 (natomwfc) )
!
DO ik = 1, nkstot
WRITE( stdout, '(/" k = ",3f14.10)') (xk (i, ik) , i = 1, 3)
DO ibnd = 1, nbnd
WRITE( stdout, '(5x,"e = ",f11.5," eV")') et (ibnd, ik) * rytoev
!
! sort projections by magnitude, in decreasing order
!
DO nwfc = 1, natomwfc
idx (nwfc) = 0
proj1 (nwfc) = - proj (nwfc, ibnd, ik)
ENDDO
!
! projections differing by less than 1.d-4 are considered equal
!
CALL hpsort_eps (natomwfc, proj1, idx, eps4)
!
! only projections that are larger than 0.001 are written
!
DO nwfc = 1, natomwfc
proj1 (nwfc) = - proj1(nwfc)
IF ( abs (proj1(nwfc)) < 0.001d0 ) GOTO 20
ENDDO
nwfc = natomwfc + 1
20 nwfc = nwfc -1
!
! fancy (?!?) formatting
!
WRITE( stdout, '(5x,"psi = ",5(f5.3,"*[#",i4,"]+"))') &
(proj1 (i), idx(i), i = 1, min(5,nwfc))
DO j = 1, (nwfc-1)/5
WRITE( stdout, '(10x,"+",5(f5.3,"*[#",i4,"]+"))') &
(proj1 (i), idx(i), i = 5*j+1, min(5*(j+1),nwfc))
ENDDO
psum = SUM (proj (1:natomwfc, ibnd, ik) )
WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum
!
ENDDO
ENDDO
!
DEALLOCATE (idx, proj1)
!
! estimate partial charges (Loewdin) on each atom
!
ALLOCATE ( charges (nat, 0:lmax_wfc, nspin ) )
charges = 0.0d0
DO ik = 1, nkstot
IF ( nspin == 1 ) THEN
current_spin = 1
ELSEIF ( nspin == 2 ) THEN
current_spin = isk ( ik )
ELSE
CALL errore ('pprojwave',' called in the wrong case ',1)
ENDIF
DO ibnd = 1, nbnd
DO nwfc = 1, natomwfc
na= nlmchi(nwfc)%na
l = nlmchi(nwfc)%l
charges(na,l,current_spin) = charges(na,l,current_spin) + &
wg (ibnd,ik) * proj (nwfc, ibnd, ik)
ENDDO
ENDDO
ENDDO
!
WRITE( stdout, '(/"Lowdin Charges: "/)')
!
DO na = 1, nat
DO is = 1, nspin
totcharge(is) = SUM(charges(na,0:lmax_wfc,is))
ENDDO
IF ( nspin == 1) THEN
WRITE( stdout, 2000) na, totcharge(1), &
( l_label(l), charges(na,l,1), l= 0,lmax_wfc)
ELSEIF ( nspin == 2) THEN
WRITE( stdout, 2000) na, totcharge(1) + totcharge(2), &
( l_label(l), charges(na,l,1) + charges(na,l,2), l=0,lmax_wfc)
WRITE( stdout, 2001) totcharge(1), &
( l_label(l), charges(na,l,1), l= 0,lmax_wfc)
WRITE( stdout, 2002) totcharge(2), &
( l_label(l), charges(na,l,2), l= 0,lmax_wfc)
WRITE( stdout, 2003) totcharge(1) - totcharge(2), &
( l_label(l), charges(na,l,1) - charges(na,l,2), l=0,lmax_wfc)
ENDIF
ENDDO
2000 FORMAT (5x,"Atom # ",i3,": total charge = ",f8.4,4(", ",a1," =",f8.4))
2001 FORMAT (15x," spin up = ",f8.4,4(", ",a1," =",f8.4))
2002 FORMAT (15x," spin down = ",f8.4,4(", ",a1," =",f8.4))
2003 FORMAT (15x," polarization = ",f8.4,4(", ",a1," =",f8.4))
!
psum = SUM(charges(:,:,:)) / nelec
WRITE( stdout, '(5x,"Spilling Parameter: ",f8.4)') 1.0d0 - psum
!
! Sanchez-Portal et al., Sol. State Commun. 95, 685 (1995).
! The spilling parameter measures the ability of the basis provided by
! the pseudo-atomic wfc to represent the PW eigenstates,
! by measuring how much of the subspace of the Hamiltonian
! eigenstates falls outside the subspace spanned by the atomic basis
!
DEALLOCATE (charges)
!
ENDIF
!
RETURN
!
CONTAINS
!
SUBROUTINE desc_init( nsiz, desc, desc_ip )
!
INTEGER, INTENT(in) :: nsiz
TYPE(la_descriptor), INTENT(out) :: desc
TYPE(la_descriptor), INTENT(out) :: desc_ip(:,:)
INTEGER :: i, j, rank
INTEGER :: coor_ip( 2 )
!
CALL descla_init( desc, nsiz, nsiz, np_ortho, me_ortho, ortho_comm, ortho_comm_id )
!
nx = desc%nrcx
!
DO j = 0, desc%npc - 1
DO i = 0, desc%npr - 1
coor_ip( 1 ) = i
coor_ip( 2 ) = j
CALL descla_init( desc_ip(i+1,j+1), desc%n, desc%nx, np_ortho, coor_ip, ortho_comm, 1 )
CALL GRID2D_RANK( 'R', desc%npr, desc%npc, i, j, rank )
rank_ip( i+1, j+1 ) = rank * leg_ortho
ENDDO
ENDDO
!
la_proc = .false.
IF( desc%active_node > 0 ) la_proc = .true.
!
RETURN
END SUBROUTINE desc_init
!
SUBROUTINE calbec_zdistmat( npw, v, w, n, nx, dm )
!
! This subroutine compute and store the
! result in distributed matrix dm
!
USE mp, ONLY : mp_root_sum
!
IMPLICIT NONE
!
INTEGER :: ipc, ipr
INTEGER :: nr, nc, ir, ic, root, ldv, ldw
INTEGER, INTENT(in) :: npw ! local number of plane wave
INTEGER, INTENT(in) :: n ! global dimension of matrix dm
INTEGER, INTENT(in) :: nx ! local leading dimension of matrix dm
! WARNING: nx is the same on all proc, SIZE( dm, 1 ) NO!
COMPLEX(DP), INTENT(out) :: dm( :, : )
COMPLEX(DP) :: v(:,:), w(:,:)
COMPLEX(DP), ALLOCATABLE :: work( :, : )
!
ALLOCATE( work( nx, nx ) )
!
work = zero
!
ldv = size( v, 1 )
ldw = size( w, 1 )
!
DO ipc = 1, desc%npc ! loop on column procs
!
nc = desc_ip( 1, ipc )%nc
ic = desc_ip( 1, ipc )%ic
!
DO ipr = 1, ipc ! desc( la_npr_ ) ! ipc ! use symmetry for the loop on row procs
!
nr = desc_ip( ipr, ipc )%nr
ir = desc_ip( ipr, ipc )%ir
!
! rank of the processor for which this block (ipr,ipc) is destinated
!
root = rank_ip( ipr, ipc )
! use blas subs. on the matrix block
CALL ZGEMM( 'C', 'N', nr, nc, npw, ONE , &
v(1,ir), ldv, w(1,ic), ldw, ZERO, work, nx )
! accumulate result on dm of root proc.
CALL mp_root_sum( work, dm, root, intra_pool_comm )
ENDDO
!
ENDDO
!
CALL zsqmher( n, dm, nx, desc )
!
DEALLOCATE( work )
!
RETURN
END SUBROUTINE calbec_zdistmat
!
SUBROUTINE calbec_ddistmat( npw, v, w, n, nx, dm )
!
! This subroutine compute and store the
! result in distributed matrix dm
!
USE mp, ONLY : mp_root_sum
USE gvect, ONLY : gstart
!
IMPLICIT NONE
!
INTEGER :: ipc, ipr
INTEGER :: nr, nc, ir, ic, root, ldv, ldw, npw2, npwx2
INTEGER, INTENT(in) :: npw ! local number of plane wave
INTEGER, INTENT(in) :: n ! global dimension of matrix dm
INTEGER, INTENT(in) :: nx ! local leading dimension of matrix dm
! WARNING: nx is the same on all proc, SIZE( dm, 1 ) NO!
REAL(DP), INTENT(out) :: dm( :, : )
COMPLEX(DP) :: v(:,:), w(:,:)
REAL(DP), ALLOCATABLE :: work( :, : )
!
ALLOCATE( work( nx, nx ) )
!
npw2 = 2*npw
npwx2 = 2*npwx
!
work = zero
!
ldv = size( v, 1 )
ldw = size( w, 1 )
!
DO ipc = 1, desc%npc ! loop on column procs
!
nc = desc_ip( 1, ipc )%nc
ic = desc_ip( 1, ipc )%ic
!
DO ipr = 1, ipc ! desc( la_npr_ ) ! ipc ! use symmetry for the loop on row procs
!
nr = desc_ip( ipr, ipc )%nr
ir = desc_ip( ipr, ipc )%ir
!
! rank of the processor for which this block (ipr,ipc) is destinated
!
root = rank_ip( ipr, ipc )
! use blas subs. on the matrix block
! use blas subs. on the matrix block
CALL DGEMM( 'T', 'N', nr, nc, npw2, 2.D0 , &
v(1,ir), npwx2, w(1,ic), npwx2, 0.D0, work, nx )
IF ( gstart == 2 ) &
CALL DGER( nr, nc, -1.D0, v(1,ir), npwx2, w(1,ic), npwx2, work, nx )
! accumulate result on dm of root proc.
CALL mp_root_sum( work, dm, root, intra_pool_comm )
ENDDO
!
ENDDO
!
CALL dsqmsym( n, dm, nx, desc )
!
DEALLOCATE( work )
!
RETURN
END SUBROUTINE calbec_ddistmat
!
!
!
SUBROUTINE wf_times_overlap( swfc, ovr, wfc )
COMPLEX(DP) :: swfc( :, : ), ovr( :, : ), wfc( :, : )
!
INTEGER :: ipc, ipr
INTEGER :: nr, nc, ir, ic, root
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
COMPLEX(DP) :: beta
ALLOCATE( vtmp( nx, nx ) )
!
DO ipc = 1, desc%npc
!
nc = desc_ip( 1, ipc )%nc
ic = desc_ip( 1, ipc )%ic
!
beta = ZERO
DO ipr = 1, desc%npr
!
nr = desc_ip( ipr, ipc )%nr
ir = desc_ip( ipr, ipc )%ir
!
root = rank_ip( ipr, ipc )
IF( ipr-1 == desc%myr .and. ipc-1 == desc%myc .and. la_proc ) THEN
!
! this proc sends his block
!
CALL mp_bcast( ovr, root, intra_pool_comm )
CALL ZGEMM( 'N', 'N', npw, nc, nr, ONE, &
swfc(1,ir), npwx, ovr, nx, beta, wfc(1,ic), npwx )
ELSE
!
! all other procs receive
!
CALL mp_bcast( vtmp, root, intra_pool_comm )
CALL ZGEMM( 'N', 'N', npw, nc, nr, ONE, &
swfc(1,ir), npwx, vtmp, nx, beta, wfc(1,ic), npwx )
ENDIF
!
beta = ONE
ENDDO
!
ENDDO
!
DEALLOCATE( vtmp )
RETURN
END SUBROUTINE wf_times_overlap
!
SUBROUTINE wf_times_roverlap( swfc, ovr, wfc )
USE gvect, ONLY : gstart
COMPLEX(DP) :: swfc( :, : ), wfc( :, : )
REAL(DP) :: ovr( :, : )
!
INTEGER :: ipc, ipr, npw2, npwx2
INTEGER :: nr, nc, ir, ic, root
REAL(DP), ALLOCATABLE :: vtmp( :, : )
REAL(DP) :: beta
npw2 = 2*npw
npwx2 = 2*npwx
ALLOCATE( vtmp( nx, nx ) )
!
DO ipc = 1, desc%npc
!
nc = desc_ip( 1, ipc )%nc
ic = desc_ip( 1, ipc )%ic
!
beta = 0.0d0
DO ipr = 1, desc%npr
!
nr = desc_ip( ipr, ipc )%nr
ir = desc_ip( ipr, ipc )%ir
!
root = rank_ip( ipr, ipc )
IF( ipr-1 == desc%myr .and. ipc-1 == desc%myc .and. la_proc ) THEN
!
! this proc sends his block
!
CALL mp_bcast( ovr, root, intra_pool_comm )
CALL DGEMM( 'N', 'N', npw2, nc, nr, 1.D0, &
swfc(1,ir), npwx2, ovr, nx, beta, wfc(1,ic), npwx2 )
!
ELSE
!
! all other procs receive
!
CALL mp_bcast( vtmp, root, intra_pool_comm )
CALL DGEMM( 'N', 'N', npw2, nc, nr, 1.D0, &
swfc(1,ir), npwx2, vtmp, nx, beta, wfc(1,ic), npwx2 )
!
ENDIF
!
beta = 1.0d0
ENDDO
!
ENDDO
!
DEALLOCATE( vtmp )
RETURN
END SUBROUTINE wf_times_roverlap
!
END SUBROUTINE pprojwave
!
espresso-5.1/PP/src/sumpdos.f90 0000644 0001750 0001750 00000017230 12341372773 014436 0 ustar mba mba !
! Copyright (C) 2005 Andrea Ferretti
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#if defined(__ABSOFT)
# define getarg getarg_
# define iargc iargc_
#endif
!
PROGRAM sumpdos
IMPLICIT NONE
!
! AUTHOR: Andrea Ferretti
!
! this program reads and sum pdos from different
! files (which are related to different atoms)
!
! file names are read from stdin
! USAGE: sumpdos ...
!
INTEGER :: iargc ! function giving no of arguments
INTEGER :: ngrid ! dimension of the energy grid
INTEGER :: nfile ! number of files to sum
INTEGER :: nspin ! number of spin_component
CHARACTER(256), ALLOCATABLE :: file(:) ! names of the files to sum
CHARACTER(256) :: filein
CHARACTER(10) :: cdum, str1, str2
LOGICAL :: exist
REAL :: efermi = 0.0d0 ! translate the input grid
REAL, ALLOCATABLE :: pdos(:,:,:)
REAL, ALLOCATABLE :: egrid(:)
REAL, ALLOCATABLE :: mysum(:,:)
INTEGER :: ios, ierr, iarg, ie, isp, ifile, i
!**************************************************************
! User should supply input values here
!
efermi = 0.0d0
!**************************************************************
!
! get the number of arguments (i.e. the number of files)
!
nfile = iargc ()
IF ( nfile == 0 ) THEN
WRITE(0,"( 'No file to sum' )")
STOP
ENDIF
CALL getarg ( 1, str1 )
!
SELECT CASE ( trim(str1) )
CASE ( "-h" )
!
! write the manual
!
WRITE(0,"(/,'USAGE: sumpdos [-h] [-f ] [ ... ]', /, &
&' Sum the pdos from the file specified in input and write the sum ', /, &
&' to stdout', /, &
&' -h : write this manual',/, &
&' -f : takes the list of pdos files from ', /, &
&' (one per line) instead of command line',/, &
&' : the M-th pdos file', &
& / )")
STOP
!
CASE ( "-f" )
!
! read file names from file
!
CALL getarg ( 2, filein )
IF ( len_trim(filein) == 0 ) CALL errore('sumpdos','provide filein name',2)
INQUIRE( FILE=trim(filein), EXIST=exist )
IF (.not. exist) CALL errore('sumpdos','file '//trim(filein)//' does not exist',3)
OPEN( 10, FILE=trim(filein), IOSTAT=ios )
IF (ios/=0) CALL errore('sumpdos','opening '//trim(filein),abs(ios))
!
! get the number of non-empty lines in the file
! (which is assumed to be the number of files to sum)
!
ios = 0
nfile = 0
!
DO WHILE ( ios == 0 )
nfile = nfile + 1
READ(10, *, IOSTAT=ios ) cdum
IF ( ios ==0 .and. len_trim(cdum)==0 ) nfile = nfile -1
ENDDO
nfile = nfile -1
!
IF (nfile ==0 ) CALL errore('sumpdos','no file to sum in '//trim(filein),4)
!
ALLOCATE( file(nfile), STAT=ierr )
IF (ierr/=0) CALL errore('sumpdos','allocating FILE',abs(ierr))
!
REWIND(10)
DO i = 1, nfile
file(i) = ' '
DO WHILE( len_trim(file(i)) == 0 )
READ(10,*, IOSTAT=ios) file(i)
IF (ios /=0 ) CALL errore('sumpdos','reading from '//trim(filein),i)
ENDDO
ENDDO
CASE DEFAULT
!
! get the names of the files
! here we use GETARG
!
ALLOCATE( file(nfile), STAT=ierr )
IF (ierr/=0) CALL errore('sumpdos','allocating FILE',abs(ierr))
DO iarg = 1, nfile
CALL getarg ( iarg, file(iarg) )
ENDDO
END SELECT
!
! open the first file and get data about spin
! and grid dimensions
!
INQUIRE( FILE=trim(file(1)), EXIST=exist )
IF (.not. exist) CALL errore('sumpdos','file '//trim(file(1))//' does not exist',3)
!
WRITE(0,"('Reading dimensions from file: ',a)") trim(file(1))
!
OPEN(10, FILE=trim(file(1)), IOSTAT=ios)
IF (ios/=0) CALL errore("sumpdos", "error opening "//trim(file(1)), 1)
!
! try to understand if we have 1 or 2 spin
!
READ(10,*, IOSTAT=ios) cdum, cdum, cdum, str1, str2
IF (ios/=0) CALL errore("sumpdos", "reading first line of "//trim(file(1)), 1)
!
IF ( trim(str1) == 'ldos(E)' ) THEN
nspin = 1
ELSEIF ( trim(str1) == 'ldosup(E)' .and. trim(str2) == 'ldosdw(E)' ) THEN
nspin = 2
ELSE
CALL errore("sumpdos", "wrong fmf in the first line of "//trim(file(1)), 1)
ENDIF
!
! determine the dimension fo the energy mesh
! no further control will be done on the consistency of the energy
! grid of each file
!
ie = 0
DO WHILE ( .true. )
READ( 10, *, IOSTAT=ios )
IF ( ios /= 0 ) exit
ie = ie + 1
ENDDO
ngrid = ie
CLOSE(10)
!
! allocations
!
ALLOCATE( pdos( ngrid, nspin, nfile), STAT=ierr )
IF (ierr/=0) CALL errore("sumpdos", "allocating pdos", ierr)
ALLOCATE( mysum( ngrid, nspin), STAT=ierr )
IF (ierr/=0) CALL errore("sumpdos", "allocating mysum", ierr)
ALLOCATE( egrid( ngrid) )
IF (ierr/=0) CALL errore("sumpdos", "allocating egrid", ierr)
!
! get data
!
WRITE(0,"('Reading the following ',i5,' files: ')") nfile
!
DO ifile = 1, nfile
!
INQUIRE( FILE=trim(file(ifile)), EXIST=exist )
IF (.not. exist) &
CALL errore('sumpdos','file '//trim(file(ifile))//' does not exist',ifile)
!
WRITE(0,"(2x,'Reading file: ',a)") trim(file(ifile))
OPEN(10, FILE=trim(file(ifile)), IOSTAT=ios)
IF (ios/=0) CALL errore("sumpdos", "error opening "//trim(file(ifile)), ios )
!
READ(10,*, IOSTAT=ios)
IF (ios/=0) &
CALL errore("sumpdos", "reading first line in "//trim(file(ifile)), ios )
!
! egrid is overwritten every time
!
DO ie = 1, ngrid
READ(10, *, IOSTAT=ios ) egrid(ie), pdos(ie, 1:nspin, ifile)
IF (ios/=0) &
CALL errore("sumpdos", "reading first line in "//trim(file(ifile)), ie )
ENDDO
CLOSE(10)
ENDDO
!
! perform the sum and write
!
IF ( nspin == 1 ) THEN
WRITE(6,"('# E (eV) pdos(E) ')")
ELSEIF ( nspin == 2) THEN
WRITE(6,"('# E (eV) pdos_UP(E) pdos_DW(E) ')")
ELSE
CALL errore("sunpdos", "really sure NSPIN /= 1 or 2 ???", 3 )
ENDIF
mysum = 0.0d0
DO ie=1,ngrid
DO isp=1,nspin
mysum(ie,isp) = sum( pdos(ie,isp,:) )
ENDDO
WRITE(6,"(3f15.9)") egrid(ie) - efermi, mysum(ie,1:nspin)
ENDDO
!
! clean
!
DEALLOCATE( file, STAT=ierr )
IF (ierr/=0) CALL errore("sumpdos", "deallocating file", ierr)
DEALLOCATE( pdos, STAT=ierr )
IF (ierr/=0) CALL errore("sumpdos", "deallocating pdos", ierr)
DEALLOCATE( mysum, STAT=ierr )
IF (ierr/=0) CALL errore("sumpdos", "deallocating mysum", ierr)
DEALLOCATE( egrid, STAT=ierr )
IF (ierr/=0) CALL errore("sumpdos", "deallocating egrid", ierr)
CONTAINS
!*************************************************
SUBROUTINE errore(routine, msg, ierr)
!*************************************************
IMPLICIT NONE
CHARACTER(*), INTENT(in) :: routine, msg
INTEGER, INTENT(in) :: ierr
!
WRITE( UNIT = 0, FMT = '(/,1X,78("*"))')
WRITE( UNIT = 0, &
FMT = '(5X,"from ",A," : error #",I10)' ) routine, ierr
WRITE( UNIT = 0, FMT = '(5X,A)' ) msg
WRITE( UNIT = 0, FMT = '(1X,78("*"),/)' )
!
STOP
RETURN
END SUBROUTINE errore
END PROGRAM sumpdos
espresso-5.1/PP/src/write_proj.f90 0000644 0001750 0001750 00000011616 12341372773 015132 0 ustar mba mba !
! Copyright (C) 2001-2013 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
SUBROUTINE write_proj (filename, lbinary, projs, lwrite_ovp, ovps )
!-----------------------------------------------------------------------
!
USE kinds
USE io_files, ONLY : iun => iunsat, prefix, tmp_dir
USE basis, ONLY : natomwfc
USE cell_base
USE klist, ONLY : wk, xk, nkstot, nelec
USE noncollin_module, ONLY : noncolin
USE lsda_mod, ONLY : nspin, isk
USE ener, ONLY : ef
USE wvfct, ONLY : et, nbnd
USE iotk_module
IMPLICIT NONE
CHARACTER(*), INTENT(IN) :: filename
LOGICAL, INTENT(IN) :: lbinary
COMPLEX(DP), INTENT(IN) :: projs(natomwfc,nbnd,nkstot)
LOGICAL, INTENT(IN) :: lwrite_ovp
COMPLEX(DP), INTENT(IN) :: ovps(natomwfc,natomwfc,nkstot)
!
CHARACTER(256) :: tmp
CHARACTER(iotk_attlenx) :: attr
INTEGER :: ik, ik_eff, isp, ia, ierr, num_k_points
!
! subroutine body
!
tmp = trim( tmp_dir ) // trim( prefix ) // '.save/' //trim(filename)
!
IF ( lbinary ) THEN
tmp = TRIM(tmp) // ".dat"
ELSE
tmp = TRIM(tmp) // ".xml"
ENDIF
!
CALL iotk_open_write(iun, FILE=trim(tmp), ROOT="ATOMIC_PROJECTIONS", &
BINARY=lbinary, IERR=ierr )
IF ( ierr /= 0 ) RETURN
!
!
num_k_points = nkstot
IF ( nspin == 2 ) num_k_points = nkstot / 2
!
CALL iotk_write_begin(iun, "HEADER")
!
CALL iotk_write_dat(iun, "NUMBER_OF_BANDS", nbnd)
CALL iotk_write_dat(iun, "NUMBER_OF_K-POINTS", num_k_points )
CALL iotk_write_dat(iun, "NUMBER_OF_SPIN_COMPONENTS", nspin)
CALL iotk_write_dat(iun, "NON-COLINEAR_CALCULATION",noncolin)
CALL iotk_write_dat(iun, "NUMBER_OF_ATOMIC_WFC", natomwfc)
CALL iotk_write_dat(iun, "NUMBER_OF_ELECTRONS", nelec )
CALL iotk_write_attr(attr, "UNITS", " 2 pi / a", FIRST=.true. )
CALL iotk_write_empty (iun, "UNITS_FOR_K-POINTS", ATTR=attr)
CALL iotk_write_attr(attr, "UNITS", "Rydberg", FIRST=.true. )
CALL iotk_write_empty (iun, "UNITS_FOR_ENERGY", ATTR=attr)
CALL iotk_write_dat(iun, "FERMI_ENERGY", ef )
!
CALL iotk_write_end(iun, "HEADER")
!
!
CALL iotk_write_dat(iun, "K-POINTS", xk(:,1:num_k_points) , COLUMNS=3 )
CALL iotk_write_dat(iun, "WEIGHT_OF_K-POINTS", wk(1:num_k_points), COLUMNS=8 )
!
CALL iotk_write_begin(iun, "EIGENVALUES")
!
DO ik=1,num_k_points
!
CALL iotk_write_begin( iun, "K-POINT"//trim(iotk_index(ik)) )
!
IF ( nspin == 2 ) THEN
!
ik_eff = ik + num_k_points
!
CALL iotk_write_dat( iun, "EIG.1", et(:,ik) )
CALL iotk_write_dat( iun, "EIG.2", et(:,ik_eff) )
!
ELSE
!
CALL iotk_write_dat( iun, "EIG", et(:,ik) )
!
ENDIF
!
CALL iotk_write_end( iun, "K-POINT"//trim(iotk_index(ik)) )
!
ENDDO
!
CALL iotk_write_end(iun, "EIGENVALUES")
!
! main loop atomic wfc
!
CALL iotk_write_begin(iun, "PROJECTIONS")
!
DO ik=1,num_k_points
!
CALL iotk_write_begin( iun, "K-POINT"//trim(iotk_index(ik)) )
!
IF ( nspin == 2 ) THEN
!
CALL iotk_write_begin ( iun, "SPIN.1" )
!
DO ia = 1, natomwfc
CALL iotk_write_dat(iun, "ATMWFC"//trim(iotk_index(ia)), projs(ia,:,ik) )
ENDDO
!
CALL iotk_write_end ( iun, "SPIN.1" )
!
ik_eff = ik + num_k_points
!
CALL iotk_write_begin ( iun, "SPIN.2" )
!
DO ia = 1, natomwfc
CALL iotk_write_dat(iun, "ATMWFC"//trim(iotk_index(ia)), projs(ia,:,ik_eff) )
ENDDO
!
CALL iotk_write_end ( iun, "SPIN.2" )
!
ELSE
!
DO ia = 1,natomwfc
CALL iotk_write_dat(iun, "ATMWFC"//trim(iotk_index(ia)), projs(ia,:,ik) )
ENDDO
!
ENDIF
!
CALL iotk_write_end( iun, "K-POINT"//trim(iotk_index(ik)) )
!
ENDDO
!
CALL iotk_write_end(iun, "PROJECTIONS")
!
! overlaps
!
IF ( lwrite_ovp ) THEN
!
CALL iotk_write_begin(iun, "OVERLAPS")
!
DO ik=1,num_k_points
!
CALL iotk_write_begin( iun, "K-POINT"//trim(iotk_index(ik)) )
!
DO isp = 1, nspin
!
ik_eff = ik + num_k_points * ( isp -1 )
!
CALL iotk_write_dat(iun, "OVERLAP"//trim(iotk_index(isp)), ovps(:,:,ik_eff) )
!
!
ENDDO
!
CALL iotk_write_end( iun, "K-POINT"//trim(iotk_index(ik)) )
!
ENDDO
!
CALL iotk_write_end(iun, "OVERLAPS")
!
ENDIF
!
! closing the file
!
CALL iotk_close_write(iun)
END SUBROUTINE write_proj
espresso-5.1/PP/src/initial_state.f90 0000644 0001750 0001750 00000004756 12341372773 015606 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-----------------------------------------------------------------------
PROGRAM initial_state
!-----------------------------------------------------------------------
!
! compute initial-state contribution to core level shift
!
! input: namelist "&inputpp", with variables
! prefix prefix of input files saved by program pwscf
! outdir temporary directory where files resides
!
USE io_global, ONLY : stdout, ionode, ionode_id
USE kinds, ONLY : DP
USE io_files, ONLY : prefix, tmp_dir, iunwfc, nwordwfc
USE ions_base, ONLY : nat
USE klist, ONLY : nks, xk
USE wvfct, ONLY : npw, igk
USE uspp, ONLY : nkb, vkb
USE wavefunctions_module, ONLY : evc
USE parameters, ONLY : ntypx
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE environment,ONLY : environment_start
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER(len=256) :: outdir
INTEGER :: ios, ik, excite(ntypx)
NAMELIST / inputpp / outdir, prefix, excite
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'initstate' )
!
! set default values for variables in namelist
!
excite(:) = 0
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
!
ios = 0
!
IF ( ionode ) THEN
!
CALL input_from_file ( )
!
READ (5, inputpp, iostat = ios)
!
tmp_dir = trimcheck (outdir)
!
ENDIF
!
CALL mp_bcast ( ios, ionode_id, world_comm )
!
IF ( ios /= 0) &
CALL errore ('postforces', 'reading inputpp namelist', abs (ios) )
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( excite, ionode_id, world_comm )
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file
CALL openfil_pp
CALL hinit0
CALL hinit1
IF ( nks == 1 ) THEN
ik = 1
CALL davcio( evc, 2*nwordwfc, iunwfc, ik, -1 )
IF ( nkb > 0 ) CALL init_us_2( npw, igk, xk(1,ik), vkb )
ENDIF
!CALL sum_band
!
CALL do_initial_state (excite)
!
CALL stop_pp
!
END PROGRAM initial_state
espresso-5.1/PP/src/Makefile 0000644 0001750 0001750 00000013071 12341372773 014063 0 ustar mba mba # Makefile for postprocessing (PP)
include ../../make.sys
# location of needed modules and included files (if any)
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
$(MOD_FLAG)../../PW/src $(MOD_FLAG).
IFLAGS=
PPOBJS = \
addusdens1d.o \
add_shift_cc.o \
add_shift_lc.o \
add_shift_us.o \
atomic_wfc_nc_proj.o \
cft.o \
cgracsc.o \
chdens.o \
chdens_bspline.o \
compute_ppsi.o \
compute_sigma_avg.o \
cube.o \
spinsym.o \
dosg.o \
do_initial_state.o \
do_shift_ew.o \
d_matrix_nc.o \
d_matrix_so.o \
elf.o \
ggen1d.o \
local_dos.o \
local_dos_mag.o \
local_dos1d.o \
openfil_pp.o\
partialdos.o \
paw_postproc.o \
plot_whole_cell.o \
projwfc_box.o \
punch_plot.o \
smallgk.o \
stm.o \
stop_pp.o \
sym_band.o \
work_function.o \
write_p_avg.o \
write_proj.o \
xsf.o \
xk_et_collect.o \
write_io_header.o \
wannier_hamiltonians.o \
wannier_umatrix_subroutines.o \
wannier_u_matrix.o
PWOBJS = ../../PW/src/libpw.a
QEOBJS = ../../Modules/libqemod.a
MODULES = $(PWOBJS) $(QEOBJS)
TLDEPS= bindir mods libs pw
LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
all : tldeps average.x bands.x dos.x epsilon.x initial_state.x \
plan_avg.x plotband.x plotproj.x plotrho.x pmw.x pp.x projwfc.x \
pawplot.x sumpdos.x pw2wannier90.x pw_export.x pw2gw.x \
wannier_ham.x wannier_plot.x \
pw2bgw.x bgw2pw.x wfck2r.x
libpp.a : $(PPOBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
qexml.x: qexml.o qexml_example.o
$(LD) $(LDFLAGS) -o $@ qexml_example.o qexml.o $(QEOBJS) $(LIBOBJS)
average.x : average.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
average.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
bands.x : bands.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
bands.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
dos.x : dos.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
dos.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pawplot.x : pawplot.o libpp.a libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
pawplot.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
plan_avg.x : plan_avg.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
plan_avg.o libpp.a $(MODULES) \
$(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
plotband.x : plotband.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
plotband.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
plotproj.x : plotproj.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
plotproj.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
plotrho.x : plotrho.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
plotrho.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pmw.x : poormanwannier.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
poormanwannier.o libpp.a $(MODULES) \
$(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
xctest.x : xctest.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
xctest.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pp.x : postproc.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
postproc.o libpp.a $(MODULES) \
$(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
projwfc.x : projwfc.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
projwfc.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pw2wannier90.x : pw2wannier90.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
pw2wannier90.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
wfck2r.x : wfck2r.o libpp.a $(PHOBJS) $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
wfck2r.o libpp.a $(PHOBJS) $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
initial_state.x : initial_state.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
initial_state.o libpp.a $(MODULES) \
$(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pw2gw.x : pw2gw.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
pw2gw.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pw_export.x : pw_export.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
pw_export.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
sumpdos.x : sumpdos.o
$(LD) $(LDFLAGS) -o $@ sumpdos.o
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
epsilon.x : epsilon.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ epsilon.o libpp.a $(MODULES) \
$(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
wannier_ham.x : wannier_ham.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
wannier_ham.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
wannier_plot.x : wannier_plot.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
wannier_plot.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pw2bgw.x : pw2bgw.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
pw2bgw.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
bgw2pw.x : bgw2pw.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
bgw2pw.o libpp.a $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
tldeps :
if test -n "$(TLDEPS)" ; then \
( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
clean :
- /bin/rm -f *.x *.o *~ *.F90 *.d *.mod *.i *.L libpp.a
include make.depend
espresso-5.1/PP/src/stm.f90 0000644 0001750 0001750 00000017246 12341372773 013556 0 ustar mba mba !
! Copyright (C) 2001-2009 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!--------------------------------------------------------------------
SUBROUTINE stm (sample_bias, stmdos, istates)
!--------------------------------------------------------------------
!
! This routine calculates an stm image defined as the local density
! of states at the fermi energy.
! The bias of the sample is decided by sample_bias, states between
! ef and ef + sample_bias are taken into account.
! On output istates is the number of states used to compute the image.
! The slab must be oriented with the main axis along celldm(3).
! It may not properly work if the slab has two symmetric surfaces.
!
USE kinds, ONLY: DP
USE constants, ONLY: tpi, rytoev
USE io_global, ONLY : stdout
USE cell_base, ONLY: tpiba2, tpiba, omega, at
USE fft_base, ONLY: dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvect, ONLY: ngm, g, nl, nlm
USE klist, ONLY: xk, lgauss, degauss, ngauss, wk, nks, nelec
USE ener, ONLY: ef
USE symme, ONLY : sym_rho, sym_rho_init
USE scf, ONLY: rho
USE wvfct, ONLY: npwx, npw, nbnd, wg, et, g2kin, igk, ecutwfc
USE control_flags, ONLY : gamma_only
USE wavefunctions_module, ONLY : evc, psic
USE io_files, ONLY: iunwfc, nwordwfc
USE constants, ONLY : degspin
USE mp, ONLY : mp_max, mp_min, mp_sum
USE mp_global, ONLY : inter_pool_comm
USE fft_base, ONLY : grid_gather
!
IMPLICIT NONE
!
REAL(DP), INTENT(IN) :: sample_bias
REAL(DP), INTENT(OUT):: stmdos (dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)
! the stm density of states
INTEGER, INTENT(OUT):: istates
! the number of states to compute the image
!
! And here the local variables
!
INTEGER :: ir, ig, ibnd, ik, nbnd_ocp, first_band, last_band
! counters on 3D r points
! counter on g vectors
! counter on bands
! counter on k points
! number of occupied bands
! first band close enough to the specified energy range [down1:up1]
! last band close enough to the specified energy range [down1:up1]
real(DP) :: emin, emax, x, y, &
w1, w2, up, up1, down, down1, t0, scnds
COMPLEX(DP), PARAMETER :: i= (0.d0, 1.d0)
real(DP), ALLOCATABLE :: gs (:,:)
COMPLEX(DP), ALLOCATABLE :: psi (:,:)
! plane stm wfc
real(DP), EXTERNAL :: w0gauss
t0 = scnds ()
ALLOCATE (gs( 2, npwx))
ALLOCATE (psi(dfftp%nr1x, dfftp%nr2x))
!
stmdos(:) = 0.d0
rho%of_r(:,:) = 0.d0
WRITE( stdout, '(5x,"Use the true wfcs")')
WRITE( stdout, '(5x,"Sample bias =",f8.4, &
& " eV")') sample_bias * rytoev
!
IF (.not.lgauss) THEN
!
! for semiconductors, add small broadening
!
nbnd_ocp = nint (nelec) / degspin
IF (nbnd<=nbnd_ocp + 1) CALL errore ('stm', 'not enough bands', 1)
emin = et (nbnd_ocp + 1, 1)
DO ik = 2, nks
emin = min (emin, et (nbnd_ocp + 1, ik) )
ENDDO
#ifdef __MPI
! find the minimum across pools
CALL mp_min( emin, inter_pool_comm )
#endif
emax = et (nbnd_ocp, 1)
DO ik = 2, nks
emax = max (emax, et (nbnd_ocp, ik) )
ENDDO
#ifdef __MPI
! find the maximum across pools
CALL mp_max( emax, inter_pool_comm )
#endif
ef = (emin + emax) * 0.5d0
degauss = 0.00001d0
ngauss = 0
WRITE( stdout, '(/5x,"Occupied bands: ",i6)') nbnd_ocp
WRITE( stdout, '(/5x," Fermi energy: ",f10.2," eV")') ef * rytoev
WRITE( stdout, '(/5x," Gap energy: ",f10.2," eV")') (emax - emin) * rytoev
ENDIF
!
! take only the states in the energy window above or below the fermi
! energy as determined by the bias of the sample
!
IF (sample_bias>0) THEN
up = ef + sample_bias
down = ef
ELSE
up = ef
down = ef + sample_bias
ENDIF
up1 = up + 3.d0 * degauss
down1 = down - 3.d0 * degauss
DO ik = 1, nks
DO ibnd = 1, nbnd
IF (et (ibnd, ik) > down .and. et (ibnd, ik) < up) THEN
wg (ibnd, ik) = wk (ik)
ELSEIF (et (ibnd, ik) < down) THEN
wg (ibnd, ik) = wk (ik) * w0gauss ( (down - et (ibnd, ik) ) &
/ degauss, ngauss)
ELSEIF (et (ibnd, ik) > up) THEN
wg (ibnd, ik) = wk (ik) * w0gauss ( (up - et (ibnd, ik) ) &
/ degauss, ngauss)
ENDIF
ENDDO
ENDDO
!
istates = 0
!
! here we sum for each k point the contribution
! of the wavefunctions to the stm dos
!
DO ik = 1, nks
DO ibnd = 1, nbnd
IF (et(ibnd,ik) < down1) first_band= ibnd+1
IF (et(ibnd,ik) < up1) last_band = ibnd
ENDDO
istates = istates + (last_band - first_band + 1)
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
IF (gamma_only) THEN
!
! gamma only version of STM.
! Two bands computed in a single FT as in the main (PW) code
!
DO ibnd = first_band, last_band, 2
w1 = wg (ibnd, ik) / omega
!!! WRITE( stdout, * ) w1, ibnd, ik
IF ( ibnd < last_band ) THEN
w2 = wg (ibnd+1, ik) / omega
!!! WRITE( stdout, * ) w2, ibnd+1, ik
ELSE
w2= 0.d0
ENDIF
!
! Compute the contribution of these states only if needed
!
psic(:) = (0.d0, 0.d0)
IF ( ibnd < last_band ) THEN
DO ig = 1, npw
psic(nl(igk(ig))) = &
evc(ig,ibnd) + (0.D0,1.D0) * evc(ig,ibnd+1)
psic(nlm(igk(ig))) = &
conjg( evc(ig,ibnd) - (0.D0,1.D0) * evc(ig,ibnd+1) )
ENDDO
ELSE
DO ig = 1, npw
psic(nl (igk(ig))) = evc(ig,ibnd)
psic(nlm(igk(ig))) = conjg( evc(ig,ibnd) )
ENDDO
ENDIF
CALL invfft ('Dense', psic, dfftp)
DO ir = 1, dfftp%nnr
rho%of_r (ir, 1) = rho%of_r (ir, 1) + w1* dble( psic(ir) )**2 + &
w2*aimag( psic(ir) )**2
ENDDO
ENDDO
ELSE
!
! k-point version of STM.
!
DO ibnd = first_band, last_band
w1 = wg (ibnd, ik) / omega
!!! WRITE( stdout, * ) w1, ibnd, ik
!
! Compute the contribution of this state only if needed
!
psic(:) = (0.d0, 0.d0)
DO ig = 1, npw
psic(nl(igk(ig))) = evc(ig,ibnd)
ENDDO
CALL invfft ('Dense', psic, dfftp)
DO ir = 1, dfftp%nnr
rho%of_r (ir, 1) = rho%of_r (ir, 1) + w1 * &
( dble(psic (ir) ) **2 + aimag(psic (ir) ) **2)
ENDDO
ENDDO
ENDIF
ENDDO
#ifdef __MPI
CALL mp_sum( rho%of_r, inter_pool_comm )
#endif
!
! symmetrization of the stm dos
!
IF ( .not. gamma_only) THEN
!
CALL sym_rho_init (gamma_only)
!
psic(:) = cmplx ( rho%of_r(:,1), 0.0_dp, kind=dp)
CALL fwfft ('Dense', psic, dfftp)
rho%of_g(:,1) = psic(nl(:))
CALL sym_rho (1, rho%of_g)
psic(:) = (0.0_dp, 0.0_dp)
psic(nl(:)) = rho%of_g(:,1)
CALL invfft ('Dense', psic, dfftp)
rho%of_r(:,1) = dble(psic(:))
ENDIF
#ifdef __MPI
CALL grid_gather (rho%of_r(:,1), stmdos)
#else
stmdos(:) = rho%of_r(:,1)
#endif
DEALLOCATE(psi)
DEALLOCATE(gs)
WRITE( stdout, '(/5x,"STM:",f10.2,"s cpu time")') scnds ()-t0
!
#ifdef __MPI
CALL mp_sum( istates, inter_pool_comm )
#endif
RETURN
END SUBROUTINE stm
espresso-5.1/PP/src/bands.f90 0000644 0001750 0001750 00000046134 12341372773 014040 0 ustar mba mba !
! Copyright (C) 2001-2012 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
PROGRAM do_bands
!-----------------------------------------------------------------------
!
! See files INPUT_BANDS.* in Doc/ directory for usage
! IMPORTANT: since v.5 namelist name is &bands and no longer &inputpp
!
USE io_files, ONLY : prefix, tmp_dir
USE mp_global, ONLY : npool, nproc_pool, nproc_file, &
nproc_pool_file, mp_startup
USE control_flags, ONLY : twfcollect, gamma_only
USE environment, ONLY : environment_start
USE wvfct, ONLY : nbnd
USE klist, ONLY : nkstot, two_fermi_energies
USE noncollin_module, ONLY : i_cons
USE io_global, ONLY : ionode, ionode_id, stdout
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
!
IMPLICIT NONE
!
CHARACTER(LEN=256), EXTERNAL :: trimcheck
!
CHARACTER (len=256) :: filband, filp, outdir
LOGICAL :: lsigma(4), lsym, lp, no_overlap, plot_2d
INTEGER :: spin_component, firstk, lastk
INTEGER :: ios
!
NAMELIST / bands / outdir, prefix, filband, filp, spin_component, lsigma,&
lsym, lp, filp, firstk, lastk, no_overlap, plot_2d
!
! initialise environment
!
#ifdef __MPI
CALL mp_startup ( )
#endif
CALL environment_start ( 'BANDS' )
!
! set default values for variables in namelist
!
prefix = 'pwscf'
CALL get_env( 'ESPRESSO_TMPDIR', outdir )
IF ( trim( outdir ) == ' ' ) outdir = './'
filband = 'bands.out'
lsym=.false.
lsigma=.false.
filp='p_avg.dat'
lp=.false.
firstk=0
lastk=10000000
spin_component = 1
plot_2d=.false.
no_overlap=.false.
!
ios = 0
!
IF ( ionode ) THEN
!
CALL input_from_file ( )
!
READ (5, bands, iostat = ios)
!
lsigma(4)=.false.
tmp_dir = trimcheck (outdir)
!
ENDIF
!
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF (ios /= 0) WRITE (stdout, &
'("*** namelist &inputpp no longer valid: please use &bands instead")')
IF (ios /= 0) CALL errore ('bands', 'reading bands namelist', abs(ios) )
!
! ... Broadcast variables
!
CALL mp_bcast( tmp_dir, ionode_id, world_comm )
CALL mp_bcast( prefix, ionode_id, world_comm )
CALL mp_bcast( filband, ionode_id, world_comm )
CALL mp_bcast( filp, ionode_id, world_comm )
CALL mp_bcast( spin_component, ionode_id, world_comm )
CALL mp_bcast( firstk, ionode_id, world_comm )
CALL mp_bcast( lastk, ionode_id, world_comm )
CALL mp_bcast( lp, ionode_id, world_comm )
CALL mp_bcast( lsym, ionode_id, world_comm )
CALL mp_bcast( lsigma, ionode_id, world_comm )
CALL mp_bcast( no_overlap, ionode_id, world_comm )
CALL mp_bcast( plot_2d, ionode_id, world_comm )
IF (plot_2d) THEN
lsym=.false.
lp=.false.
no_overlap=.true.
ENDIF
IF ( npool > 1 .and..not.(lsym.or.no_overlap)) CALL errore('bands', &
'pools not implemented',npool)
!
! Now allocate space for pwscf variables, read and check them.
!
CALL read_file()
!
IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1)
IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) &
CALL errore('bands',&
'pw.x run with a different number of procs/pools. Use wf_collect=.true.',1)
IF (two_fermi_energies.or.i_cons /= 0) &
CALL errore('bands',&
'The bands code with constrained magnetization has not been tested',1)
!
CALL openfil_pp()
!
IF (lsym) no_overlap=.true.
IF (plot_2d) THEN
CALL punch_band_2d(filband,spin_component)
ELSE
CALL punch_band(filband,spin_component,lsigma,no_overlap)
IF (lsym) CALL sym_band(filband,spin_component,firstk,lastk)
IF (lp) CALL write_p_avg(filp,spin_component,firstk,lastk)
END IF
!
CALL stop_pp
STOP
END PROGRAM do_bands
!
!-----------------------------------------------------------------------
SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap)
!-----------------------------------------------------------------------
!
! This routine writes the band energies on a file. The routine orders
! the eigenvalues using the overlap of the eigenvectors to give
! an estimate crossing and anticrossing of the bands. This simplified
! method works in many, but not in all the cases.
!
!
USE kinds, ONLY : dp
USE ions_base, ONLY : nat, ityp, ntyp => nsp
USE cell_base, ONLY : at, tpiba2
USE constants, ONLY : rytoev
USE gvect, ONLY : g, ngm
USE lsda_mod, ONLY : nspin
USE klist, ONLY : xk, nks, nkstot
USE io_files, ONLY : iunpun, nwordwfc, iunwfc
USE wvfct, ONLY : nbnd, et, ecutwfc, igk, npw, npwx, g2kin
USE uspp, ONLY : nkb, vkb, qq
USE uspp_param, ONLY : upf, nh, nhm
USE noncollin_module, ONLY : noncolin, npol
USE wavefunctions_module, ONLY : evc
USE io_global, ONLY : ionode, ionode_id
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE becmod, ONLY : calbec, bec_type, allocate_bec_type, &
deallocate_bec_type
IMPLICIT NONE
CHARACTER (len=*) :: filband
COMPLEX(DP) :: pro
! the product of wavefunctions
INTEGER :: spin_component
LOGICAL :: lsigma(4)
COMPLEX(DP), ALLOCATABLE :: psiold (:,:), old (:), new (:)
! psiold: eigenfunctions at previous k-point, ordered
! old, new: contain one band resp. at previous and current k-point
TYPE(bec_type):: becp, becpold
! becp : at current k-point
! becpold: at previous k-point
COMPLEX(DP), ALLOCATABLE :: psiold_nc (:,:), old_nc(:,:), new_nc(:,:)
LOGICAL :: no_overlap
! as above for the noncolinear case
INTEGER :: ibnd, jbnd, ik, ikb, ig, npwold, nks1, nks2, ipol
INTEGER :: nks1tot, nks2tot
! counters
INTEGER, ALLOCATABLE :: ok (:), igkold (:), il (:,:), ilold(:)
! ok: keeps track of which bands have been already ordered
! igkold: indices of k+G at previous k-point
! il: band ordering
INTEGER :: maxdeg
! maxdeg : max allowed degeneracy
INTEGER :: ndeg, deg, nd
! ndeg : number of degenerate states
INTEGER, ALLOCATABLE :: degeneracy(:), degbands(:,:), idx(:)
! degbands keeps track of which states are degenerate
INTEGER :: iunpun_sigma(4), ios(0:4), indjbnd
CHARACTER(len=256) :: nomefile
REAL(DP), ALLOCATABLE:: edeg(:)
REAL(DP), ALLOCATABLE:: sigma_avg(:,:,:)
! expectation value of sigma
REAL(DP), PARAMETER :: eps = 0.00001d0
! threshold (Ry) for degenerate states
REAL(DP) :: minene
COMPLEX(DP), EXTERNAL :: cgracsc, cgracsc_nc
! scalar product with the S matrix
IF (filband == ' ') RETURN
DO ipol=1,4
IF (lsigma(ipol).and..not.noncolin) THEN
CALL errore ('punch_band', 'lsigma requires noncollinear run', &
ipol )
lsigma=.false.
ENDIF
ENDDO
iunpun = 18
maxdeg = 30 * npol
!
ios(:) = 0
IF ( ionode ) THEN
!
OPEN (unit = iunpun, file = filband, status = 'unknown', form = &
'formatted', iostat = ios(0))
REWIND (iunpun)
DO ipol=1,4
IF (lsigma(ipol)) THEN
iunpun_sigma(ipol)=iunpun+ipol
WRITE(nomefile,'(".",i1)') ipol
OPEN (unit = iunpun_sigma(ipol), &
file = trim(filband)//trim(nomefile), &
status = 'unknown', form='formatted', iostat = ios(ipol))
REWIND (iunpun_sigma(ipol))
ENDIF
ENDDO
!
ENDIF
!
CALL mp_bcast( ios, ionode_id, world_comm )
IF ( ios(0) /= 0 ) &
CALL errore ('punch_band', 'Opening filband file', abs(ios(0)) )
DO ipol=1,4
IF ( ios(ipol) /= 0 ) &
CALL errore ('punch_band', 'Opening filband.N file ', ipol)
ENDDO
!
CALL allocate_bec_type(nkb, nbnd, becp)
CALL allocate_bec_type(nkb, nbnd, becpold)
IF (noncolin) THEN
ALLOCATE (psiold_nc( npwx*npol, nbnd))
ALLOCATE (old_nc(ngm,npol), new_nc(ngm,npol))
ALLOCATE (sigma_avg(4,nbnd,nkstot))
ELSE
ALLOCATE (psiold( npwx, nbnd))
ALLOCATE (old(ngm), new(ngm))
ENDIF
ALLOCATE (igkold (npwx))
ALLOCATE (ok (nbnd), il (nbnd,nkstot), ilold(nbnd) )
ALLOCATE (degeneracy(nbnd), edeg(nbnd))
ALLOCATE (idx(nbnd), degbands(nbnd,maxdeg))
!
IF (spin_component/=1.and.nspin/=2) &
CALL errore('punch_bands','incorrect spin_component',1)
IF (spin_component<1.or.spin_component>2) &
CALL errore('punch_bands','incorrect lsda spin_component',1)
CALL find_nks1nks2(1,nkstot,nks1tot,nks1,nks2tot,nks2,spin_component)
il=0
DO ik=nks1,nks2
DO ibnd = 1, nbnd
il (ibnd,ik) = ibnd
ENDDO
ENDDO
DO ik = nks1, nks2
!
! prepare the indices of this k point
!
IF (.not.no_overlap.or.lsigma(1).or.lsigma(2).or.lsigma(3).or.lsigma(4)) THEN
CALL gk_sort (xk (1, ik), ngm, g, ecutwfc / tpiba2, npw, &
igk, g2kin)
!
! read eigenfunctions
!
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
!
! calculate becp =
!
CALL init_us_2 (npw, igk, xk (1, ik), vkb)
CALL calbec ( npw, vkb, evc, becp )
IF (noncolin) &
CALL compute_sigma_avg(sigma_avg(1,1,ik),becp%nc,ik,lsigma)
ENDIF
!
IF (ik==nks1.or.no_overlap) THEN
!
! first k-point in the list:
! save eigenfunctions in the current order (increasing energy)
!
DO ibnd = 1, nbnd
il (ibnd,ik) = ibnd
ENDDO
ELSE
!
! following k-points in the list:
! determine eigenfunction order in array il
!
DO ibnd = 1, nbnd
ok (ibnd) = 0
ENDDO
!
! The bands are checked in order of increasing energy.
!
DO ibnd=1,nbnd
idx(ibnd)=ibnd
edeg(ibnd)=et(il(ibnd,ik),ik-1)
ENDDO
CALL hpsort(nbnd, edeg, idx)
DO ibnd = 1, nbnd
IF (noncolin) THEN
old_nc = (0.d0, 0.d0)
DO ig = 1, npwold
old_nc(igkold(ig), 1)=psiold_nc(ig ,idx(ibnd))
old_nc(igkold(ig), 2)=psiold_nc(ig+npwx,idx(ibnd))
ENDDO
ELSE
old = (0.d0, 0.d0)
DO ig = 1, npwold
old (igkold (ig) ) = psiold (ig, idx(ibnd))
ENDDO
ENDIF
DO jbnd = 1, nbnd
IF (ok (jbnd) == 0) THEN
IF (noncolin) THEN
new_nc = (0.d0, 0.d0)
DO ig = 1, npw
new_nc (igk (ig), 1) = evc (ig , jbnd)
new_nc (igk (ig), 2) = evc (ig+npwx, jbnd)
ENDDO
pro = cgracsc_nc (nkb,becp%nc(1,1,jbnd), &
becpold%nc(1,1,idx(ibnd)), nhm, ntyp, nh, &
nat, ityp, ngm, npol, new_nc, old_nc, upf)
ELSE
new (:) = (0.d0, 0.d0)
DO ig = 1, npw
new (igk (ig) ) = evc (ig, jbnd)
ENDDO
pro=cgracsc(nkb,becp%k(:,jbnd),becpold%k(:,idx(ibnd)), &
nhm, ntyp, nh, qq, nat, ityp, ngm, NEW, old, upf)
ENDIF
! write(6,'(3i5,f15.10)') ik,idx(ibnd), jbnd, abs(pro)
IF (abs (pro) > 1.d-2 ) THEN
il (idx(ibnd),ik) = jbnd
GOTO 10
ENDIF
ENDIF
ENDDO
! WRITE(6,*) ' no band found', ik, ilold(idx(ibnd)), &
! et(ilold(idx(ibnd)),ik-1)*rytoev
!
! no band found. Takes the closest in energy. NB: This should happen only
! for high energy bands.
!
minene=1.d10
DO jbnd = 1, nbnd
IF (ok (jbnd) == 0) THEN
IF (abs(et(idx(ibnd),ik)-et(jbnd,ik)) maxdeg) CALL errore ('punch_band', &
' increase maxdeg', deg)
degbands(nd,deg) = ibnd
ENDIF
ENDDO
degeneracy (nd) = deg
ENDDO
ENDIF
ENDDO
#ifdef __MPI
IF (noncolin) CALL poolrecover(sigma_avg,4*nbnd,nkstot,nks)
CALL ipoolrecover(il,nbnd,nkstot,nks)
#endif
!
IF ( ionode ) THEN
!
DO ik=nks1tot,nks2tot
IF (ik == nks1) THEN
WRITE (iunpun, '(" &plot nbnd=",i4,", nks=",i6," /")') &
nbnd, nks2tot-nks1tot+1
DO ipol=1,4
IF (lsigma(ipol)) WRITE(iunpun_sigma(ipol), &
'(" &plot nbnd=",i4,", nks=",i6," /")') &
nbnd, nks2tot-nks1tot+1
ENDDO
ENDIF
WRITE (iunpun, '(10x,3f10.6)') xk(1,ik),xk(2,ik),xk(3,ik)
WRITE (iunpun, '(10f8.3)') (et (il(ibnd,ik), ik) &
* rytoev, ibnd = 1, nbnd)
DO ipol=1,4
IF (lsigma(ipol)) THEN
WRITE (iunpun_sigma(ipol), '(10x,3f10.6)') &
xk(1,ik),xk(2,ik),xk(3,ik)
WRITE (iunpun_sigma(ipol), '(10f8.3)') &
(sigma_avg(ipol, il(ibnd,ik) , ik), ibnd = 1, nbnd)
ENDIF
ENDDO
!
ENDDO
ENDIF
!
DEALLOCATE (idx, degbands)
DEALLOCATE (edeg, degeneracy)
DEALLOCATE (ilold, il, ok)
DEALLOCATE (igkold)
CALL deallocate_bec_type(becp)
CALL deallocate_bec_type(becpold)
IF (noncolin) THEN
DEALLOCATE (sigma_avg)
DEALLOCATE (new_nc, old_nc)
DEALLOCATE (psiold_nc)
ELSE
DEALLOCATE (new, old)
DEALLOCATE (psiold)
ENDIF
!
IF ( ionode ) THEN
CLOSE (iunpun)
DO ipol=1,4
IF (lsigma(ipol)) CLOSE(iunpun_sigma(ipol))
ENDDO
ENDIF
!
RETURN
!
END SUBROUTINE punch_band
SUBROUTINE punch_band_2d(filband,spin_component)
!
! This routine opens a file for each band and writes on output
! kx, ky, energy,
! kx, ky, energy
! .., .., ..
! where kx and ky are proportional to the length
! of the vectors k_1 and k_2 specified in the input of the 2d plot.
!
! The k points are supposed to be in the form
! xk(i,j) = xk_0 + dkx *(i-1) + dky * (j-1) 1eps8.OR. &
ABS(xk_collect(2,j)-xkdum(2))>eps8.OR. &
ABS(xk_collect(3,j)-xkdum(3))>eps8) THEN
n2=j-1
dkx(:)=xk_collect(:,j)-xk0(:)
EXIT loop_k
ENDIF
ENDDO loop_k
n1=nks_eff/n2
IF (n1*n2 /= nks_eff) CALL errore('punch_band_2d',&
'Problems with k points',1)
mdkx = sqrt( dkx(1)**2 + dkx(2)**2 + dkx(3)**2 )
mdky = sqrt( dky(1)**2 + dky(2)**2 + dky(3)**2 )
!
! write the output, a band per file
!
DO ibnd=1,nbnd
filename=TRIM(filband) // '.' // TRIM(int_to_char(ibnd))
IF (ionode) &
open(unit=iuntmp,file=filename,status='unknown', err=100, iostat=ios)
CALL mp_bcast(ios,ionode_id, world_comm)
100 CALL errore('punch_band_2d','Problem opening outputfile',ios)
ijk=0
DO i1=1,n1
DO i2=1,n2
ijk=ijk+1
IF (ionode) &
WRITE(iuntmp,'(3f16.6)') mdkx*(i1-1), mdky*(i2-1), &
et_collect(ibnd,ijk)*rytoev
ENDDO
ENDDO
IF (ionode) CLOSE(unit=iuntmp,status='KEEP')
ENDDO
DEALLOCATE(xk_collect)
DEALLOCATE(et_collect)
RETURN
END
espresso-5.1/PP/src/addusdens1d.f90 0000644 0001750 0001750 00000007653 12341372773 015153 0 ustar mba mba !
! Copyright (C) 2001-2003 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
SUBROUTINE addusdens1d (plan, prho)
!----------------------------------------------------------------------
!
! This routine adds to the charge density the part which is due to
! the US augmentation. This is done only along the G_z direction in
! reciprocal space. The output of the routine is the planar average
! of the charge density.
!
USE kinds, ONLY: DP
USE cell_base, ONLY: alat, omega, celldm
USE ions_base, ONLY: nat, ntyp => nsp, ityp
USE fft_base, ONLY: dfftp
USE gvect, ONLY: nl, eigts1, eigts2, eigts3, mill
USE lsda_mod, ONLY: current_spin
USE uspp, ONLY: becsum
USE uspp_param, ONLY: upf, lmaxq, nh
USE mp_global, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
!
! here the local variables
!
IMPLICIT NONE
INTEGER :: ig, na, nt, ih, jh, ijh, ngm1d, ig1dto3d (dfftp%nr3), &
igtongl1d (dfftp%nr3), nl1d (dfftp%nr3)
! counter on G vectors
! counter on atoms
! counter on atomic types
! counter on beta functions
! counter on beta functions
! composite index ih jh
! the number of 1D G vectors on this processor
! correspondence 1D with 3D G vectors
! the correspondence 1D with the 3D shells
! correspondence 1D FFT mesh G with array G
real(DP) :: plan (dfftp%nr3), dimz, g1d (3, dfftp%nr3), gg1d (dfftp%nr3), qmod (dfftp%nr3), &
qgr (dfftp%nr3), qgi (dfftp%nr3), ylmk0 (dfftp%nr3, lmaxq * lmaxq)
! the planar average
! dimension along z
! ngm1d 3D vectors with the 1D G of this proc
! ngm1d scalars with the modulus of 1D G
! the modulus of G
! real and
! imaginary part of qg
! the spherical harmonics
COMPLEX(DP) :: skk, prho (dfftp%nnr), qg (dfftp%nr3x)
! auxiliary variable
! auxiliary space for the charge
! auxiliary variable for FFT
! auxiliary variable for rho(G,nspin)
COMPLEX(DP), ALLOCATABLE :: qgm(:), aux (:)
CALL ggen1d (ngm1d, g1d, gg1d, ig1dto3d, nl1d, igtongl1d)
ALLOCATE (qgm(ngm1d), aux(ngm1d))
DO ig = 1, ngm1d
qmod (ig) = sqrt (gg1d (ig) )
ENDDO
aux(:) = (0.d0, 0.d0)
IF (ngm1d > 0) THEN
CALL ylmr2 (lmaxq * lmaxq, ngm1d, g1d, gg1d, ylmk0)
DO nt = 1, ntyp
IF (upf(nt)%tvanp ) THEN
ijh = 0
DO ih = 1, nh (nt)
DO jh = ih, nh (nt)
CALL qvan2 (ngm1d, ih, jh, nt, qmod, qgm, ylmk0)
ijh = ijh + 1
DO na = 1, nat
IF (ityp (na) == nt) THEN
!
! Multiply becsum and qg with the correct structure factor
!
DO ig = 1, ngm1d
skk = eigts1 (mill(1,ig1dto3d (ig) ), na) * &
eigts2 (mill(2,ig1dto3d (ig) ), na) * &
eigts3 (mill(3,ig1dto3d (ig) ), na)
aux (ig) = aux (ig) + qgm (ig) * skk * &
becsum (ijh, na, current_spin)
ENDDO
ENDIF
ENDDO
ENDDO
ENDDO
ENDIF
ENDDO
!
! adds to the charge density and converts to real space
!
qg(:) = (0.d0, 0.d0)
DO ig = 1, ngm1d
qg (nl1d (ig) ) = aux (ig) + prho (nl (ig1dto3d (ig) ) )
ENDDO
ELSE
qg(:) = (0.d0, 0.d0)
ENDIF
CALL mp_sum( qg, intra_bgrp_comm )
dimz = alat * celldm (3)
DO ig = 1, dfftp%nr3
qgr (ig) = dble (qg (ig) )
qgi (ig) = aimag (qg (ig) )
ENDDO
CALL cft (qgr, qgi, dfftp%nr3, dfftp%nr3, dfftp%nr3, 1)
DO ig = 1, dfftp%nr3
plan (ig) = qgr (ig) * omega / dimz
ENDDO
DEALLOCATE (aux, qgm)
RETURN
END SUBROUTINE addusdens1d
espresso-5.1/PP/src/stop_pp.f90 0000644 0001750 0001750 00000001572 12341372773 014432 0 ustar mba mba !
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!--------------------------------------------------------------------
SUBROUTINE stop_pp
!--------------------------------------------------------------------
!
! Synchronize processes before stopping.
!
USE control_flags, ONLY: twfcollect
USE io_files, ONLY: iunwfc
USE mp_global, ONLY: mp_global_end
USE parallel_include
#ifdef __MPI
INTEGER :: info
LOGICAL :: op
INQUIRE ( iunwfc, opened = op )
IF ( op ) THEN
IF (twfcollect) THEN
CLOSE (unit = iunwfc, status = 'delete')
ELSE
CLOSE (unit = iunwfc, status = 'keep')
ENDIF
ENDIF
CALL mp_global_end()
#endif
STOP
END SUBROUTINE stop_pp
espresso-5.1/PP/src/make.depend 0000644 0001750 0001750 00000063737 12341372773 014537 0 ustar mba mba add_shift_cc.o : ../../Modules/atom.o
add_shift_cc.o : ../../Modules/cell_base.o
add_shift_cc.o : ../../Modules/constants.o
add_shift_cc.o : ../../Modules/control_flags.o
add_shift_cc.o : ../../Modules/fft_base.o
add_shift_cc.o : ../../Modules/fft_interfaces.o
add_shift_cc.o : ../../Modules/ions_base.o
add_shift_cc.o : ../../Modules/kind.o
add_shift_cc.o : ../../Modules/mp.o
add_shift_cc.o : ../../Modules/mp_global.o
add_shift_cc.o : ../../Modules/recvec.o
add_shift_cc.o : ../../Modules/uspp.o
add_shift_cc.o : ../../Modules/wavefunctions.o
add_shift_cc.o : ../../PW/src/pwcom.o
add_shift_cc.o : ../../PW/src/scf_mod.o
add_shift_lc.o : ../../Modules/constants.o
add_shift_lc.o : ../../Modules/fft_base.o
add_shift_lc.o : ../../Modules/fft_interfaces.o
add_shift_lc.o : ../../Modules/kind.o
add_shift_lc.o : ../../Modules/mp.o
add_shift_lc.o : ../../Modules/mp_global.o
add_shift_us.o : ../../Modules/becmod.o
add_shift_us.o : ../../Modules/cell_base.o
add_shift_us.o : ../../Modules/control_flags.o
add_shift_us.o : ../../Modules/io_files.o
add_shift_us.o : ../../Modules/ions_base.o
add_shift_us.o : ../../Modules/kind.o
add_shift_us.o : ../../Modules/mp.o
add_shift_us.o : ../../Modules/mp_global.o
add_shift_us.o : ../../Modules/recvec.o
add_shift_us.o : ../../Modules/uspp.o
add_shift_us.o : ../../Modules/wavefunctions.o
add_shift_us.o : ../../PW/src/pwcom.o
add_shift_us.o : ../../PW/src/symme.o
addusdens1d.o : ../../Modules/cell_base.o
addusdens1d.o : ../../Modules/fft_base.o
addusdens1d.o : ../../Modules/ions_base.o
addusdens1d.o : ../../Modules/kind.o
addusdens1d.o : ../../Modules/mp.o
addusdens1d.o : ../../Modules/mp_global.o
addusdens1d.o : ../../Modules/recvec.o
addusdens1d.o : ../../Modules/uspp.o
addusdens1d.o : ../../PW/src/pwcom.o
atomic_wfc_nc_proj.o : ../../Modules/cell_base.o
atomic_wfc_nc_proj.o : ../../Modules/constants.o
atomic_wfc_nc_proj.o : ../../Modules/ions_base.o
atomic_wfc_nc_proj.o : ../../Modules/kind.o
atomic_wfc_nc_proj.o : ../../Modules/noncol.o
atomic_wfc_nc_proj.o : ../../Modules/recvec.o
atomic_wfc_nc_proj.o : ../../Modules/uspp.o
atomic_wfc_nc_proj.o : ../../PW/src/atomic_wfc_mod.o
atomic_wfc_nc_proj.o : ../../PW/src/pwcom.o
average.o : ../../Modules/cell_base.o
average.o : ../../Modules/constants.o
average.o : ../../Modules/environment.o
average.o : ../../Modules/fft_base.o
average.o : ../../Modules/griddim.o
average.o : ../../Modules/io_files.o
average.o : ../../Modules/io_global.o
average.o : ../../Modules/ions_base.o
average.o : ../../Modules/kind.o
average.o : ../../Modules/mp_global.o
average.o : ../../Modules/parameters.o
average.o : ../../Modules/recvec.o
average.o : ../../Modules/run_info.o
average.o : ../../Modules/wavefunctions.o
average.o : ../../PW/src/pwcom.o
average.o : ../../PW/src/scf_mod.o
bands.o : ../../Modules/becmod.o
bands.o : ../../Modules/cell_base.o
bands.o : ../../Modules/constants.o
bands.o : ../../Modules/control_flags.o
bands.o : ../../Modules/environment.o
bands.o : ../../Modules/io_files.o
bands.o : ../../Modules/io_global.o
bands.o : ../../Modules/ions_base.o
bands.o : ../../Modules/kind.o
bands.o : ../../Modules/mp.o
bands.o : ../../Modules/mp_global.o
bands.o : ../../Modules/mp_world.o
bands.o : ../../Modules/noncol.o
bands.o : ../../Modules/recvec.o
bands.o : ../../Modules/uspp.o
bands.o : ../../Modules/wavefunctions.o
bands.o : ../../PW/src/pwcom.o
bgw2pw.o : ../../Modules/cell_base.o
bgw2pw.o : ../../Modules/constants.o
bgw2pw.o : ../../Modules/environment.o
bgw2pw.o : ../../Modules/fft_base.o
bgw2pw.o : ../../Modules/fft_interfaces.o
bgw2pw.o : ../../Modules/io_files.o
bgw2pw.o : ../../Modules/io_global.o
bgw2pw.o : ../../Modules/ions_base.o
bgw2pw.o : ../../Modules/kind.o
bgw2pw.o : ../../Modules/mp.o
bgw2pw.o : ../../Modules/mp_global.o
bgw2pw.o : ../../Modules/mp_pools.o
bgw2pw.o : ../../Modules/mp_world.o
bgw2pw.o : ../../Modules/parallel_include.o
bgw2pw.o : ../../Modules/qexml.o
bgw2pw.o : ../../Modules/recvec.o
bgw2pw.o : ../../Modules/wavefunctions.o
bgw2pw.o : ../../Modules/xml_io_base.o
bgw2pw.o : ../../PW/src/io_rho_xml.o
bgw2pw.o : ../../PW/src/pwcom.o
bgw2pw.o : ../../PW/src/scf_mod.o
bgw2pw.o : ../../PW/src/symm_base.o
bgw2pw.o : ../../iotk/src/iotk_module.o
cft.o : ../../Modules/kind.o
cgracsc.o : ../../Modules/kind.o
cgracsc.o : ../../Modules/mp.o
cgracsc.o : ../../Modules/mp_global.o
cgracsc.o : ../../Modules/pseudo_types.o
cgracsc.o : ../../Modules/uspp.o
cgracsc.o : ../../PW/src/pwcom.o
chdens.o : ../../Modules/cell_base.o
chdens.o : ../../Modules/constants.o
chdens.o : ../../Modules/control_flags.o
chdens.o : ../../Modules/fft_base.o
chdens.o : ../../Modules/fft_interfaces.o
chdens.o : ../../Modules/griddim.o
chdens.o : ../../Modules/io_files.o
chdens.o : ../../Modules/io_global.o
chdens.o : ../../Modules/ions_base.o
chdens.o : ../../Modules/kind.o
chdens.o : ../../Modules/mp.o
chdens.o : ../../Modules/mp_global.o
chdens.o : ../../Modules/mp_world.o
chdens.o : ../../Modules/parameters.o
chdens.o : ../../Modules/recvec.o
chdens.o : ../../Modules/recvec_subs.o
chdens.o : ../../Modules/run_info.o
chdens.o : ../../Modules/wavefunctions.o
chdens.o : ../../PW/src/pwcom.o
chdens_bspline.o : ../../Modules/bspline.o
chdens_bspline.o : ../../Modules/cell_base.o
chdens_bspline.o : ../../Modules/fft_base.o
chdens_bspline.o : ../../Modules/io_global.o
chdens_bspline.o : ../../Modules/kind.o
compute_ppsi.o : ../../Modules/becmod.o
compute_ppsi.o : ../../Modules/cell_base.o
compute_ppsi.o : ../../Modules/io_global.o
compute_ppsi.o : ../../Modules/ions_base.o
compute_ppsi.o : ../../Modules/kind.o
compute_ppsi.o : ../../Modules/noncol.o
compute_ppsi.o : ../../Modules/recvec.o
compute_ppsi.o : ../../Modules/uspp.o
compute_ppsi.o : ../../Modules/wavefunctions.o
compute_ppsi.o : ../../PW/src/pwcom.o
compute_sigma_avg.o : ../../Modules/cell_base.o
compute_sigma_avg.o : ../../Modules/fft_base.o
compute_sigma_avg.o : ../../Modules/fft_interfaces.o
compute_sigma_avg.o : ../../Modules/ions_base.o
compute_sigma_avg.o : ../../Modules/kind.o
compute_sigma_avg.o : ../../Modules/mp.o
compute_sigma_avg.o : ../../Modules/mp_global.o
compute_sigma_avg.o : ../../Modules/noncol.o
compute_sigma_avg.o : ../../Modules/recvec.o
compute_sigma_avg.o : ../../Modules/uspp.o
compute_sigma_avg.o : ../../Modules/wavefunctions.o
compute_sigma_avg.o : ../../PW/src/pwcom.o
compute_sigma_avg.o : ../../PW/src/scf_mod.o
cube.o : ../../Modules/cell_base.o
cube.o : ../../Modules/io_global.o
cube.o : ../../Modules/kind.o
d_matrix_nc.o : ../../Modules/kind.o
d_matrix_nc.o : ../../Modules/random_numbers.o
d_matrix_nc.o : ../../PW/src/symm_base.o
d_matrix_so.o : ../../Modules/kind.o
d_matrix_so.o : ../../Modules/random_numbers.o
d_matrix_so.o : ../../PW/src/pwcom.o
d_matrix_so.o : ../../PW/src/symm_base.o
do_initial_state.o : ../../Modules/cell_base.o
do_initial_state.o : ../../Modules/constants.o
do_initial_state.o : ../../Modules/control_flags.o
do_initial_state.o : ../../Modules/fft_base.o
do_initial_state.o : ../../Modules/io_global.o
do_initial_state.o : ../../Modules/ions_base.o
do_initial_state.o : ../../Modules/kind.o
do_initial_state.o : ../../Modules/parameters.o
do_initial_state.o : ../../Modules/recvec.o
do_initial_state.o : ../../Modules/uspp.o
do_initial_state.o : ../../PW/src/ldaU.o
do_initial_state.o : ../../PW/src/newd.o
do_initial_state.o : ../../PW/src/pwcom.o
do_initial_state.o : ../../PW/src/scf_mod.o
do_initial_state.o : ../../PW/src/symme.o
do_shift_ew.o : ../../Modules/constants.o
do_shift_ew.o : ../../Modules/kind.o
do_shift_ew.o : ../../Modules/mp.o
do_shift_ew.o : ../../Modules/mp_global.o
dos.o : ../../Modules/constants.o
dos.o : ../../Modules/environment.o
dos.o : ../../Modules/io_files.o
dos.o : ../../Modules/io_global.o
dos.o : ../../Modules/kind.o
dos.o : ../../Modules/mp.o
dos.o : ../../Modules/mp_global.o
dos.o : ../../Modules/mp_world.o
dos.o : ../../Modules/noncol.o
dos.o : ../../PW/src/pwcom.o
dosg.o : ../../Modules/kind.o
elf.o : ../../Modules/cell_base.o
elf.o : ../../Modules/constants.o
elf.o : ../../Modules/control_flags.o
elf.o : ../../Modules/fft_base.o
elf.o : ../../Modules/fft_interfaces.o
elf.o : ../../Modules/io_files.o
elf.o : ../../Modules/kind.o
elf.o : ../../Modules/mp.o
elf.o : ../../Modules/mp_global.o
elf.o : ../../Modules/recvec.o
elf.o : ../../Modules/wavefunctions.o
elf.o : ../../PW/src/pwcom.o
elf.o : ../../PW/src/scf_mod.o
elf.o : ../../PW/src/symme.o
epsilon.o : ../../Modules/cell_base.o
epsilon.o : ../../Modules/constants.o
epsilon.o : ../../Modules/environment.o
epsilon.o : ../../Modules/io_files.o
epsilon.o : ../../Modules/io_global.o
epsilon.o : ../../Modules/kind.o
epsilon.o : ../../Modules/mp.o
epsilon.o : ../../Modules/mp_global.o
epsilon.o : ../../Modules/mp_world.o
epsilon.o : ../../Modules/recvec.o
epsilon.o : ../../Modules/uspp.o
epsilon.o : ../../Modules/wavefunctions.o
epsilon.o : ../../Modules/xml_io_base.o
epsilon.o : ../../PW/src/pwcom.o
epsilon.o : ../../iotk/src/iotk_module.o
ggen1d.o : ../../Modules/cell_base.o
ggen1d.o : ../../Modules/fft_base.o
ggen1d.o : ../../Modules/kind.o
ggen1d.o : ../../Modules/recvec.o
initial_state.o : ../../Modules/environment.o
initial_state.o : ../../Modules/io_files.o
initial_state.o : ../../Modules/io_global.o
initial_state.o : ../../Modules/ions_base.o
initial_state.o : ../../Modules/kind.o
initial_state.o : ../../Modules/mp.o
initial_state.o : ../../Modules/mp_global.o
initial_state.o : ../../Modules/mp_world.o
initial_state.o : ../../Modules/parameters.o
initial_state.o : ../../Modules/uspp.o
initial_state.o : ../../Modules/wavefunctions.o
initial_state.o : ../../PW/src/pwcom.o
local_dos.o : ../../Modules/becmod.o
local_dos.o : ../../Modules/cell_base.o
local_dos.o : ../../Modules/control_flags.o
local_dos.o : ../../Modules/fft_base.o
local_dos.o : ../../Modules/fft_interfaces.o
local_dos.o : ../../Modules/io_files.o
local_dos.o : ../../Modules/ions_base.o
local_dos.o : ../../Modules/kind.o
local_dos.o : ../../Modules/mp.o
local_dos.o : ../../Modules/mp_global.o
local_dos.o : ../../Modules/noncol.o
local_dos.o : ../../Modules/recvec.o
local_dos.o : ../../Modules/uspp.o
local_dos.o : ../../Modules/wavefunctions.o
local_dos.o : ../../PW/src/pwcom.o
local_dos.o : ../../PW/src/realus.o
local_dos.o : ../../PW/src/scf_mod.o
local_dos.o : ../../PW/src/symme.o
local_dos1d.o : ../../Modules/becmod.o
local_dos1d.o : ../../Modules/cell_base.o
local_dos1d.o : ../../Modules/fft_base.o
local_dos1d.o : ../../Modules/fft_interfaces.o
local_dos1d.o : ../../Modules/ions_base.o
local_dos1d.o : ../../Modules/kind.o
local_dos1d.o : ../../Modules/noncol.o
local_dos1d.o : ../../Modules/recvec.o
local_dos1d.o : ../../Modules/uspp.o
local_dos1d.o : ../../Modules/wavefunctions.o
local_dos1d.o : ../../PW/src/pwcom.o
local_dos_mag.o : ../../Modules/becmod.o
local_dos_mag.o : ../../Modules/cell_base.o
local_dos_mag.o : ../../Modules/fft_base.o
local_dos_mag.o : ../../Modules/fft_interfaces.o
local_dos_mag.o : ../../Modules/io_files.o
local_dos_mag.o : ../../Modules/ions_base.o
local_dos_mag.o : ../../Modules/kind.o
local_dos_mag.o : ../../Modules/noncol.o
local_dos_mag.o : ../../Modules/recvec.o
local_dos_mag.o : ../../Modules/uspp.o
local_dos_mag.o : ../../Modules/wavefunctions.o
local_dos_mag.o : ../../PW/src/pwcom.o
local_dos_mag.o : ../../PW/src/scf_mod.o
openfil_pp.o : ../../Modules/control_flags.o
openfil_pp.o : ../../Modules/io_files.o
openfil_pp.o : ../../Modules/kind.o
openfil_pp.o : ../../Modules/noncol.o
openfil_pp.o : ../../PW/src/pwcom.o
partialdos.o : ../../Modules/constants.o
partialdos.o : ../../Modules/io_global.o
partialdos.o : ../../Modules/ions_base.o
partialdos.o : ../../PW/src/atomic_wfc_mod.o
partialdos.o : ../../PW/src/pwcom.o
partialdos.o : projwfc.o
paw_postproc.o : ../../Modules/atom.o
paw_postproc.o : ../../Modules/cell_base.o
paw_postproc.o : ../../Modules/fft_base.o
paw_postproc.o : ../../Modules/ions_base.o
paw_postproc.o : ../../Modules/kind.o
paw_postproc.o : ../../Modules/mp_global.o
paw_postproc.o : ../../Modules/paw_variables.o
paw_postproc.o : ../../Modules/splinelib.o
paw_postproc.o : ../../Modules/uspp.o
paw_postproc.o : ../../PW/src/paw_onecenter.o
paw_postproc.o : ../../PW/src/pwcom.o
paw_postproc.o : ../../PW/src/scf_mod.o
pawplot.o : ../../Modules/atom.o
pawplot.o : ../../Modules/cell_base.o
pawplot.o : ../../Modules/constants.o
pawplot.o : ../../Modules/control_flags.o
pawplot.o : ../../Modules/environment.o
pawplot.o : ../../Modules/fft_base.o
pawplot.o : ../../Modules/io_files.o
pawplot.o : ../../Modules/io_global.o
pawplot.o : ../../Modules/ions_base.o
pawplot.o : ../../Modules/kind.o
pawplot.o : ../../Modules/mp.o
pawplot.o : ../../Modules/mp_global.o
pawplot.o : ../../Modules/mp_world.o
pawplot.o : ../../Modules/noncol.o
pawplot.o : ../../Modules/paw_variables.o
pawplot.o : ../../Modules/recvec.o
pawplot.o : ../../Modules/splinelib.o
pawplot.o : ../../Modules/uspp.o
pawplot.o : ../../PW/src/paw_onecenter.o
pawplot.o : ../../PW/src/pwcom.o
pawplot.o : ../../PW/src/scf_mod.o
plan_avg.o : ../../Modules/becmod.o
plan_avg.o : ../../Modules/cell_base.o
plan_avg.o : ../../Modules/control_flags.o
plan_avg.o : ../../Modules/environment.o
plan_avg.o : ../../Modules/fft_base.o
plan_avg.o : ../../Modules/io_files.o
plan_avg.o : ../../Modules/io_global.o
plan_avg.o : ../../Modules/ions_base.o
plan_avg.o : ../../Modules/kind.o
plan_avg.o : ../../Modules/mp.o
plan_avg.o : ../../Modules/mp_global.o
plan_avg.o : ../../Modules/mp_world.o
plan_avg.o : ../../Modules/noncol.o
plan_avg.o : ../../Modules/recvec.o
plan_avg.o : ../../Modules/run_info.o
plan_avg.o : ../../Modules/uspp.o
plan_avg.o : ../../Modules/wavefunctions.o
plan_avg.o : ../../PW/src/pwcom.o
plot_whole_cell.o : ../../Modules/kind.o
poormanwannier.o : ../../Modules/becmod.o
poormanwannier.o : ../../Modules/cell_base.o
poormanwannier.o : ../../Modules/constants.o
poormanwannier.o : ../../Modules/control_flags.o
poormanwannier.o : ../../Modules/environment.o
poormanwannier.o : ../../Modules/io_files.o
poormanwannier.o : ../../Modules/io_global.o
poormanwannier.o : ../../Modules/ions_base.o
poormanwannier.o : ../../Modules/kind.o
poormanwannier.o : ../../Modules/mp.o
poormanwannier.o : ../../Modules/mp_global.o
poormanwannier.o : ../../Modules/mp_world.o
poormanwannier.o : ../../Modules/recvec.o
poormanwannier.o : ../../Modules/uspp.o
poormanwannier.o : ../../Modules/wavefunctions.o
poormanwannier.o : ../../PW/src/atomic_wfc_mod.o
poormanwannier.o : ../../PW/src/ldaU.o
poormanwannier.o : ../../PW/src/pwcom.o
poormanwannier.o : ../../PW/src/symm_base.o
postproc.o : ../../Modules/cell_base.o
postproc.o : ../../Modules/constants.o
postproc.o : ../../Modules/control_flags.o
postproc.o : ../../Modules/environment.o
postproc.o : ../../Modules/fft_base.o
postproc.o : ../../Modules/io_files.o
postproc.o : ../../Modules/io_global.o
postproc.o : ../../Modules/ions_base.o
postproc.o : ../../Modules/kind.o
postproc.o : ../../Modules/mp.o
postproc.o : ../../Modules/mp_global.o
postproc.o : ../../Modules/mp_world.o
postproc.o : ../../Modules/noncol.o
postproc.o : ../../Modules/paw_variables.o
postproc.o : ../../Modules/recvec.o
postproc.o : ../../PW/src/pwcom.o
projwfc.o : ../../Modules/becmod.o
projwfc.o : ../../Modules/cell_base.o
projwfc.o : ../../Modules/constants.o
projwfc.o : ../../Modules/control_flags.o
projwfc.o : ../../Modules/descriptors.o
projwfc.o : ../../Modules/environment.o
projwfc.o : ../../Modules/fft_base.o
projwfc.o : ../../Modules/io_files.o
projwfc.o : ../../Modules/io_global.o
projwfc.o : ../../Modules/ions_base.o
projwfc.o : ../../Modules/kind.o
projwfc.o : ../../Modules/mp.o
projwfc.o : ../../Modules/mp_global.o
projwfc.o : ../../Modules/mp_world.o
projwfc.o : ../../Modules/noncol.o
projwfc.o : ../../Modules/ptoolkit.o
projwfc.o : ../../Modules/recvec.o
projwfc.o : ../../Modules/run_info.o
projwfc.o : ../../Modules/uspp.o
projwfc.o : ../../Modules/wavefunctions.o
projwfc.o : ../../Modules/zhpev_drv.o
projwfc.o : ../../PW/src/atomic_wfc_mod.o
projwfc.o : ../../PW/src/pwcom.o
projwfc.o : ../../PW/src/symm_base.o
projwfc.o : ../../iotk/src/iotk_module.o
projwfc_box.o : ../../Modules/atom.o
projwfc_box.o : ../../Modules/cell_base.o
projwfc_box.o : ../../Modules/constants.o
projwfc_box.o : ../../Modules/control_flags.o
projwfc_box.o : ../../Modules/fft_base.o
projwfc_box.o : ../../Modules/fft_interfaces.o
projwfc_box.o : ../../Modules/io_files.o
projwfc_box.o : ../../Modules/io_global.o
projwfc_box.o : ../../Modules/ions_base.o
projwfc_box.o : ../../Modules/kind.o
projwfc_box.o : ../../Modules/mp.o
projwfc_box.o : ../../Modules/mp_global.o
projwfc_box.o : ../../Modules/noncol.o
projwfc_box.o : ../../Modules/recvec.o
projwfc_box.o : ../../Modules/run_info.o
projwfc_box.o : ../../Modules/uspp.o
projwfc_box.o : ../../Modules/wavefunctions.o
projwfc_box.o : ../../PW/src/atomic_wfc_mod.o
projwfc_box.o : ../../PW/src/pwcom.o
projwfc_box.o : ../../PW/src/scf_mod.o
punch_plot.o : ../../Modules/cell_base.o
punch_plot.o : ../../Modules/constants.o
punch_plot.o : ../../Modules/control_flags.o
punch_plot.o : ../../Modules/fft_base.o
punch_plot.o : ../../Modules/fft_interfaces.o
punch_plot.o : ../../Modules/io_global.o
punch_plot.o : ../../Modules/ions_base.o
punch_plot.o : ../../Modules/kind.o
punch_plot.o : ../../Modules/noncol.o
punch_plot.o : ../../Modules/recvec.o
punch_plot.o : ../../Modules/run_info.o
punch_plot.o : ../../Modules/wavefunctions.o
punch_plot.o : ../../PW/src/pwcom.o
punch_plot.o : ../../PW/src/scf_mod.o
punch_plot.o : paw_postproc.o
pw2bgw.o : ../../Modules/cell_base.o
pw2bgw.o : ../../Modules/constants.o
pw2bgw.o : ../../Modules/control_flags.o
pw2bgw.o : ../../Modules/environment.o
pw2bgw.o : ../../Modules/fft_base.o
pw2bgw.o : ../../Modules/fft_interfaces.o
pw2bgw.o : ../../Modules/funct.o
pw2bgw.o : ../../Modules/io_files.o
pw2bgw.o : ../../Modules/io_global.o
pw2bgw.o : ../../Modules/ions_base.o
pw2bgw.o : ../../Modules/kind.o
pw2bgw.o : ../../Modules/mp.o
pw2bgw.o : ../../Modules/mp_global.o
pw2bgw.o : ../../Modules/mp_pools.o
pw2bgw.o : ../../Modules/mp_wave.o
pw2bgw.o : ../../Modules/mp_world.o
pw2bgw.o : ../../Modules/noncol.o
pw2bgw.o : ../../Modules/parallel_include.o
pw2bgw.o : ../../Modules/paw_variables.o
pw2bgw.o : ../../Modules/recvec.o
pw2bgw.o : ../../Modules/uspp.o
pw2bgw.o : ../../Modules/wavefunctions.o
pw2bgw.o : ../../PW/src/exx.o
pw2bgw.o : ../../PW/src/pwcom.o
pw2bgw.o : ../../PW/src/scf_mod.o
pw2bgw.o : ../../PW/src/start_k.o
pw2bgw.o : ../../PW/src/symm_base.o
pw2bgw.o : ../../PW/src/symme.o
pw2gw.o : ../../Modules/cell_base.o
pw2gw.o : ../../Modules/constants.o
pw2gw.o : ../../Modules/control_flags.o
pw2gw.o : ../../Modules/environment.o
pw2gw.o : ../../Modules/fft_base.o
pw2gw.o : ../../Modules/fft_interfaces.o
pw2gw.o : ../../Modules/io_files.o
pw2gw.o : ../../Modules/io_global.o
pw2gw.o : ../../Modules/ions_base.o
pw2gw.o : ../../Modules/kind.o
pw2gw.o : ../../Modules/mp.o
pw2gw.o : ../../Modules/mp_global.o
pw2gw.o : ../../Modules/mp_images.o
pw2gw.o : ../../Modules/mp_pools.o
pw2gw.o : ../../Modules/mp_wave.o
pw2gw.o : ../../Modules/mp_world.o
pw2gw.o : ../../Modules/parallel_include.o
pw2gw.o : ../../Modules/recvec.o
pw2gw.o : ../../Modules/splinelib.o
pw2gw.o : ../../Modules/uspp.o
pw2gw.o : ../../Modules/wavefunctions.o
pw2gw.o : ../../PW/src/pwcom.o
pw2gw.o : ../../PW/src/scf_mod.o
pw2gw.o : ../../PW/src/symm_base.o
pw2wannier90.o : ../../Modules/becmod.o
pw2wannier90.o : ../../Modules/cell_base.o
pw2wannier90.o : ../../Modules/constants.o
pw2wannier90.o : ../../Modules/control_flags.o
pw2wannier90.o : ../../Modules/environment.o
pw2wannier90.o : ../../Modules/fft_base.o
pw2wannier90.o : ../../Modules/fft_interfaces.o
pw2wannier90.o : ../../Modules/io_files.o
pw2wannier90.o : ../../Modules/io_global.o
pw2wannier90.o : ../../Modules/ions_base.o
pw2wannier90.o : ../../Modules/kind.o
pw2wannier90.o : ../../Modules/mp.o
pw2wannier90.o : ../../Modules/mp_global.o
pw2wannier90.o : ../../Modules/mp_world.o
pw2wannier90.o : ../../Modules/noncol.o
pw2wannier90.o : ../../Modules/random_numbers.o
pw2wannier90.o : ../../Modules/recvec.o
pw2wannier90.o : ../../Modules/uspp.o
pw2wannier90.o : ../../Modules/wavefunctions.o
pw2wannier90.o : ../../PW/src/pwcom.o
pw2wannier90.o : ../../PW/src/scf_mod.o
pw_export.o : ../../Modules/becmod.o
pw_export.o : ../../Modules/control_flags.o
pw_export.o : ../../Modules/environment.o
pw_export.o : ../../Modules/fft_base.o
pw_export.o : ../../Modules/io_files.o
pw_export.o : ../../Modules/io_global.o
pw_export.o : ../../Modules/ions_base.o
pw_export.o : ../../Modules/kind.o
pw_export.o : ../../Modules/mp.o
pw_export.o : ../../Modules/mp_global.o
pw_export.o : ../../Modules/mp_pools.o
pw_export.o : ../../Modules/mp_wave.o
pw_export.o : ../../Modules/mp_world.o
pw_export.o : ../../Modules/parameters.o
pw_export.o : ../../Modules/uspp.o
pw_export.o : ../../Modules/version.o
pw_export.o : ../../Modules/wavefunctions.o
pw_export.o : ../../Modules/wrappers.o
pw_export.o : ../../PW/src/pwcom.o
pw_export.o : ../../PW/src/start_k.o
pw_export.o : ../../PW/src/symm_base.o
pw_export.o : ../../iotk/src/iotk_module.o
smallgk.o : ../../Modules/kind.o
spinsym.o : ../../Modules/kind.o
spinsym.o : ../../PW/src/symm_base.o
stm.o : ../../Modules/cell_base.o
stm.o : ../../Modules/constants.o
stm.o : ../../Modules/control_flags.o
stm.o : ../../Modules/fft_base.o
stm.o : ../../Modules/fft_interfaces.o
stm.o : ../../Modules/io_files.o
stm.o : ../../Modules/io_global.o
stm.o : ../../Modules/kind.o
stm.o : ../../Modules/mp.o
stm.o : ../../Modules/mp_global.o
stm.o : ../../Modules/recvec.o
stm.o : ../../Modules/wavefunctions.o
stm.o : ../../PW/src/pwcom.o
stm.o : ../../PW/src/scf_mod.o
stm.o : ../../PW/src/symme.o
stop_pp.o : ../../Modules/control_flags.o
stop_pp.o : ../../Modules/io_files.o
stop_pp.o : ../../Modules/mp_global.o
stop_pp.o : ../../Modules/parallel_include.o
sym_band.o : ../../Modules/becmod.o
sym_band.o : ../../Modules/cell_base.o
sym_band.o : ../../Modules/constants.o
sym_band.o : ../../Modules/fft_base.o
sym_band.o : ../../Modules/fft_interfaces.o
sym_band.o : ../../Modules/io_files.o
sym_band.o : ../../Modules/io_global.o
sym_band.o : ../../Modules/ions_base.o
sym_band.o : ../../Modules/kind.o
sym_band.o : ../../Modules/mp.o
sym_band.o : ../../Modules/mp_global.o
sym_band.o : ../../Modules/mp_images.o
sym_band.o : ../../Modules/noncol.o
sym_band.o : ../../Modules/recvec.o
sym_band.o : ../../Modules/uspp.o
sym_band.o : ../../Modules/wavefunctions.o
sym_band.o : ../../PW/src/pwcom.o
sym_band.o : ../../PW/src/symm_base.o
wannier_ham.o : ../../Modules/cell_base.o
wannier_ham.o : ../../Modules/constants.o
wannier_ham.o : ../../Modules/environment.o
wannier_ham.o : ../../Modules/io_files.o
wannier_ham.o : ../../Modules/io_global.o
wannier_ham.o : ../../Modules/kind.o
wannier_ham.o : ../../Modules/mp.o
wannier_ham.o : ../../Modules/mp_global.o
wannier_ham.o : ../../Modules/mp_world.o
wannier_ham.o : ../../Modules/read_cards.o
wannier_ham.o : ../../Modules/recvec.o
wannier_ham.o : ../../Modules/wannier_new.o
wannier_ham.o : ../../PW/src/buffers.o
wannier_ham.o : ../../PW/src/pwcom.o
wannier_ham.o : ../../PW/src/symm_base.o
wannier_hamiltonians.o : ../../Modules/constants.o
wannier_hamiltonians.o : ../../Modules/io_global.o
wannier_hamiltonians.o : ../../Modules/kind.o
wannier_hamiltonians.o : ../../PW/src/pwcom.o
wannier_plot.o : ../../Modules/cell_base.o
wannier_plot.o : ../../Modules/constants.o
wannier_plot.o : ../../Modules/environment.o
wannier_plot.o : ../../Modules/fft_base.o
wannier_plot.o : ../../Modules/fft_interfaces.o
wannier_plot.o : ../../Modules/io_files.o
wannier_plot.o : ../../Modules/io_global.o
wannier_plot.o : ../../Modules/ions_base.o
wannier_plot.o : ../../Modules/kind.o
wannier_plot.o : ../../Modules/mp.o
wannier_plot.o : ../../Modules/mp_global.o
wannier_plot.o : ../../Modules/mp_world.o
wannier_plot.o : ../../Modules/recvec.o
wannier_plot.o : ../../Modules/wannier_new.o
wannier_plot.o : ../../PW/src/atomic_wfc_mod.o
wannier_plot.o : ../../PW/src/buffers.o
wannier_plot.o : ../../PW/src/pwcom.o
wannier_plot.o : ../../PW/src/symm_base.o
wannier_u_matrix.o : ../../Modules/io_files.o
wannier_u_matrix.o : ../../Modules/io_global.o
wannier_u_matrix.o : ../../Modules/kind.o
wannier_u_matrix.o : ../../Modules/wannier_new.o
wfck2r.o : ../../Modules/cell_base.o
wfck2r.o : ../../Modules/environment.o
wfck2r.o : ../../Modules/fft_base.o
wfck2r.o : ../../Modules/fft_interfaces.o
wfck2r.o : ../../Modules/io_files.o
wfck2r.o : ../../Modules/io_global.o
wfck2r.o : ../../Modules/kind.o
wfck2r.o : ../../Modules/mp.o
wfck2r.o : ../../Modules/mp_global.o
wfck2r.o : ../../Modules/mp_world.o
wfck2r.o : ../../Modules/noncol.o
wfck2r.o : ../../Modules/recvec.o
wfck2r.o : ../../Modules/wavefunctions.o
wfck2r.o : ../../PW/src/pwcom.o
work_function.o : ../../Modules/cell_base.o
work_function.o : ../../Modules/constants.o
work_function.o : ../../Modules/fft_base.o
work_function.o : ../../Modules/io_files.o
work_function.o : ../../Modules/io_global.o
work_function.o : ../../Modules/mp.o
work_function.o : ../../Modules/mp_world.o
work_function.o : ../../Modules/recvec.o
work_function.o : ../../PW/src/pwcom.o
work_function.o : ../../PW/src/scf_mod.o
write_io_header.o : ../../Modules/ions_base.o
write_io_header.o : ../../Modules/kind.o
write_io_header.o : ../../Modules/noncol.o
write_io_header.o : ../../PW/src/pwcom.o
write_p_avg.o : ../../Modules/becmod.o
write_p_avg.o : ../../Modules/cell_base.o
write_p_avg.o : ../../Modules/constants.o
write_p_avg.o : ../../Modules/io_files.o
write_p_avg.o : ../../Modules/io_global.o
write_p_avg.o : ../../Modules/ions_base.o
write_p_avg.o : ../../Modules/kind.o
write_p_avg.o : ../../Modules/mp.o
write_p_avg.o : ../../Modules/mp_global.o
write_p_avg.o : ../../Modules/mp_world.o
write_p_avg.o : ../../Modules/noncol.o
write_p_avg.o : ../../Modules/recvec.o
write_p_avg.o : ../../Modules/uspp.o
write_p_avg.o : ../../Modules/wavefunctions.o
write_p_avg.o : ../../PW/src/ldaU.o
write_p_avg.o : ../../PW/src/pwcom.o
write_proj.o : ../../Modules/cell_base.o
write_proj.o : ../../Modules/io_files.o
write_proj.o : ../../Modules/kind.o
write_proj.o : ../../Modules/noncol.o
write_proj.o : ../../PW/src/atomic_wfc_mod.o
write_proj.o : ../../PW/src/pwcom.o
write_proj.o : ../../iotk/src/iotk_module.o
xctest.o : ../../Modules/funct.o
xctest.o : ../../Modules/io_global.o
xctest.o : ../../Modules/kind.o
xctest.o : ../../Modules/mp_global.o
xk_et_collect.o : ../../Modules/kind.o
xk_et_collect.o : ../../Modules/mp.o
xk_et_collect.o : ../../Modules/mp_global.o
xsf.o : ../../Modules/constants.o
xsf.o : ../../Modules/kind.o
espresso-5.1/PP/src/pw2bgw.f90 0000644 0001750 0001750 00000254731 12341372773 014165 0 ustar mba mba !
! Copyright (C) 2008-2012 Georgy Samsonidze
!
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Converts the output files produced by pw.x to the input files for BerkeleyGW.
!
!-------------------------------------------------------------------------------
!
! BerkeleyGW, Copyright (c) 2011, The Regents of the University of
! California, through Lawrence Berkeley National Laboratory (subject to
! receipt of any required approvals from the U.S. Dept. of Energy).
! All rights reserved.
!
! 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 of California, Lawrence
! Berkeley National Laboratory, U.S. Dept. of Energy 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 COPYRIGHT
! OWNER 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.
!
! You are under no obligation whatsoever to provide any bug fixes,
! patches, or upgrades to the features, functionality or performance of
! the source code ("Enhancements") to anyone; however, if you choose to
! make your Enhancements available either publicly, or directly to
! Lawrence Berkeley National Laboratory, without imposing a separate
! written license agreement for such Enhancements, then you hereby grant
! the following license: a non-exclusive, royalty-free perpetual
! license to install, use, modify, prepare derivative works, incorporate
! into other computer software, distribute, and sublicense such
! enhancements or derivative works thereof, in binary and source code
! form.
!
!-------------------------------------------------------------------------------
!
! pw2bgw subroutines:
!
! write_wfng - generates complex wavefunctions in G-space (normalized to 1)
! real_wfng - constructs real wavefunctions by applying the Gram-Schmidt
! process (called from write_wfng)
! write_rhog - generates real/complex charge density in G-space
! (units of the number of electronic states per unit cell)
! calc_rhog - computes charge density by summing over a subset of occupied
! bands (called from write_rhog), destroys charge density
! write_vxcg - generates real/complex exchange-correlation potential in
! G-space (units of Rydberg) [only local part of Vxc]
! write_vxc0 - prints real/complex exchange-correlation potential at G=0
! (units of eV) [only local part of Vxc]
! write_vxc_r - calculates matrix elements of exchange-correlation potential
! in R-space (units of eV) [only local part of Vxc]
! write_vxc_g - calculates matrix elements of exchange-correlation potential
! in G-space (units of eV) [supports non-local Vxc]
! write_vscg - generates real/complex self-consistent potential in G-space
! (units of Rydberg) [only local part of Vsc]
! write_vkbg - generates complex Kleinman-Bylander projectors in G-space
! (units of Rydberg)
! check_inversion - checks whether real/complex version is appropriate
! (called from everywhere)
!
! Quantum ESPRESSO stores the wavefunctions in is-ik-ib-ig order
! BerkeleyGW stores the wavefunctions in ik-ib-is-ig order
! the outer loop is over is(QE)/ik(BGW) and the inner loop is over ig
! ik = k-point index, is = spin index, ib = band index, ig = G-vector index
!
! write_wfng reverts the order of is and ik using smap and kmap arrays,
! distributes wavefunctions over processors by ig (either real case or
! spin-polarized case), calls real_wfng that applies the Gram-Schmidt
! process (real case), reverts the order of is and ib (spin-polarized
! case), and writes wavefunctions to disk
!
!-------------------------------------------------------------------------------
PROGRAM pw2bgw
USE constants, ONLY : eps12
USE control_flags, ONLY : gamma_only
USE environment, ONLY : environment_start, environment_end
USE io_files, ONLY : prefix, tmp_dir, outdir
USE io_global, ONLY : ionode, ionode_id
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE mp_global, ONLY : mp_startup
USE paw_variables, ONLY : okpaw
USE scf, ONLY : rho_core, rhog_core
USE uspp, ONLY : okvan
IMPLICIT NONE
character(len=6) :: codename = 'PW2BGW'
integer :: real_or_complex
character ( len = 9 ) :: symm_type
logical :: wfng_flag
character ( len = 256 ) :: wfng_file
logical :: wfng_kgrid
integer :: wfng_nk1
integer :: wfng_nk2
integer :: wfng_nk3
real (DP) :: wfng_dk1
real (DP) :: wfng_dk2
real (DP) :: wfng_dk3
logical :: wfng_occupation
integer :: wfng_nvmin
integer :: wfng_nvmax
logical :: rhog_flag
character ( len = 256 ) :: rhog_file
integer :: rhog_nvmin
integer :: rhog_nvmax
logical :: vxcg_flag
character ( len = 256 ) :: vxcg_file
logical :: vxc0_flag
character ( len = 256 ) :: vxc0_file
logical :: vxc_flag
character ( len = 256 ) :: vxc_file
character :: vxc_integral
integer :: vxc_diag_nmin
integer :: vxc_diag_nmax
integer :: vxc_offdiag_nmin
integer :: vxc_offdiag_nmax
logical :: vxc_zero_rho_core
logical :: vscg_flag
character ( len = 256 ) :: vscg_file
logical :: vkbg_flag
character ( len = 256 ) :: vkbg_file
NAMELIST / input_pw2bgw / prefix, outdir, &
real_or_complex, symm_type, wfng_flag, wfng_file, wfng_kgrid, &
wfng_nk1, wfng_nk2, wfng_nk3, wfng_dk1, wfng_dk2, wfng_dk3, &
wfng_occupation, wfng_nvmin, wfng_nvmax, rhog_flag, rhog_file, &
rhog_nvmin, rhog_nvmax, vxcg_flag, vxcg_file, vxc0_flag, vxc0_file, &
vxc_flag, vxc_file, vxc_integral, vxc_diag_nmin, vxc_diag_nmax, &
vxc_offdiag_nmin, vxc_offdiag_nmax, vxc_zero_rho_core, &
vscg_flag, vscg_file, vkbg_flag, vkbg_file
integer :: ii, ios
character ( len = 256 ) :: output_file_name
character (len=256), external :: trimcheck
character (len=1), external :: lowercase
#ifdef __PARA
CALL mp_startup ( world_comm )
#endif
CALL environment_start ( codename )
prefix = 'prefix'
CALL get_env ( 'ESPRESSO_TMPDIR', outdir )
IF ( TRIM ( outdir ) == ' ' ) outdir = './'
real_or_complex = 2
symm_type = 'cubic'
wfng_flag = .FALSE.
wfng_file = 'WFN'
wfng_kgrid = .FALSE.
wfng_nk1 = 0
wfng_nk2 = 0
wfng_nk3 = 0
wfng_dk1 = 0.0D0
wfng_dk2 = 0.0D0
wfng_dk3 = 0.0D0
wfng_occupation = .FALSE.
wfng_nvmin = 0
wfng_nvmax = 0
rhog_flag = .FALSE.
rhog_file = 'RHO'
rhog_nvmin = 0
rhog_nvmax = 0
vxcg_flag = .FALSE.
vxcg_file = 'VXC'
vxc0_flag = .FALSE.
vxc0_file = 'vxc0.dat'
vxc_flag = .FALSE.
vxc_file = 'vxc.dat'
vxc_integral = 'g'
vxc_diag_nmin = 0
vxc_diag_nmax = 0
vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0
vxc_zero_rho_core = .TRUE.
vscg_flag = .FALSE.
vscg_file = 'VSC'
vkbg_flag = .FALSE.
vkbg_file = 'VKB'
IF ( ionode ) THEN
CALL input_from_file ( )
READ ( 5, input_pw2bgw, iostat = ios )
IF ( ios /= 0 ) CALL errore ( codename, 'input_pw2bgw', abs ( ios ) )
DO ii = 1, LEN_TRIM (symm_type)
symm_type(ii:ii) = lowercase (symm_type(ii:ii))
END DO
DO ii = 1, LEN_TRIM (vxc_integral)
vxc_integral(ii:ii) = lowercase (vxc_integral(ii:ii))
END DO
IF ( real_or_complex /= 1 .AND. real_or_complex /= 2 ) &
CALL errore ( codename, 'real_or_complex', 1 )
IF ( symm_type /= 'cubic' .AND. symm_type /= 'hexagonal' ) &
CALL errore ( codename, 'symm_type', 1 )
IF ( vxc_integral /= 'r' .AND. vxc_integral /= 'g' ) &
CALL errore ( codename, 'vxc_integral', 1 )
ENDIF
tmp_dir = trimcheck ( outdir )
CALL mp_bcast ( outdir, ionode_id, world_comm )
CALL mp_bcast ( tmp_dir, ionode_id, world_comm )
CALL mp_bcast ( prefix, ionode_id, world_comm )
CALL mp_bcast ( real_or_complex, ionode_id, world_comm )
CALL mp_bcast ( symm_type, ionode_id, world_comm )
CALL mp_bcast ( wfng_flag, ionode_id, world_comm )
CALL mp_bcast ( wfng_file, ionode_id, world_comm )
CALL mp_bcast ( wfng_kgrid, ionode_id, world_comm )
CALL mp_bcast ( wfng_nk1, ionode_id, world_comm )
CALL mp_bcast ( wfng_nk2, ionode_id, world_comm )
CALL mp_bcast ( wfng_nk3, ionode_id, world_comm )
CALL mp_bcast ( wfng_dk1, ionode_id, world_comm )
CALL mp_bcast ( wfng_dk2, ionode_id, world_comm )
CALL mp_bcast ( wfng_dk3, ionode_id, world_comm )
CALL mp_bcast ( wfng_occupation, ionode_id, world_comm )
CALL mp_bcast ( wfng_nvmin, ionode_id, world_comm )
CALL mp_bcast ( wfng_nvmax, ionode_id, world_comm )
CALL mp_bcast ( rhog_flag, ionode_id, world_comm )
CALL mp_bcast ( rhog_file, ionode_id, world_comm )
CALL mp_bcast ( rhog_nvmin, ionode_id, world_comm )
CALL mp_bcast ( rhog_nvmax, ionode_id, world_comm )
CALL mp_bcast ( vxcg_flag, ionode_id, world_comm )
CALL mp_bcast ( vxcg_file, ionode_id, world_comm )
CALL mp_bcast ( vxc0_flag, ionode_id, world_comm )
CALL mp_bcast ( vxc0_file, ionode_id, world_comm )
CALL mp_bcast ( vxc_flag, ionode_id, world_comm )
CALL mp_bcast ( vxc_integral, ionode_id, world_comm )
CALL mp_bcast ( vxc_file, ionode_id, world_comm )
CALL mp_bcast ( vxc_diag_nmin, ionode_id, world_comm )
CALL mp_bcast ( vxc_diag_nmax, ionode_id, world_comm )
CALL mp_bcast ( vxc_offdiag_nmin, ionode_id, world_comm )
CALL mp_bcast ( vxc_offdiag_nmax, ionode_id, world_comm )
CALL mp_bcast ( vxc_zero_rho_core, ionode_id, world_comm )
CALL mp_bcast ( vscg_flag, ionode_id, world_comm )
CALL mp_bcast ( vscg_file, ionode_id, world_comm )
CALL mp_bcast ( vkbg_flag, ionode_id, world_comm )
CALL mp_bcast ( vkbg_file, ionode_id, world_comm )
CALL read_file ( )
if (ionode) then
if (MAX (MAXVAL (ABS (rho_core (:) ) ), MAXVAL (ABS (rhog_core (:) ) ) ) &
.LT. eps12) then
WRITE ( 6, '(/,5x,"NLCC is absent")' )
else
WRITE ( 6, '(/,5x,"NLCC is present")' )
endif
endif
if (okvan) call errore ( 'pw2bgw', 'BGW cannot use USPP.', 3 )
if (okpaw) call errore ( 'pw2bgw', 'BGW cannot use PAW.', 4 )
if (gamma_only) call errore ( 'pw2bgw', 'BGW cannot use gamma-only run.', 5 )
if (nspin == 4) call errore ( 'pw2bgw', 'BGW cannot use spinors.', 6 )
CALL openfil_pp ( )
if ( ionode ) WRITE ( 6, '("")' )
IF ( wfng_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( wfng_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_wfng")' )
CALL start_clock ( 'write_wfng' )
CALL write_wfng ( output_file_name, real_or_complex, symm_type, &
wfng_kgrid, wfng_nk1, wfng_nk2, wfng_nk3, wfng_dk1, wfng_dk2, &
wfng_dk3, wfng_occupation, wfng_nvmin, wfng_nvmax )
CALL stop_clock ( 'write_wfng' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_wfng",/)' )
ENDIF
IF ( vxcg_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( vxcg_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_vxcg")' )
CALL start_clock ( 'write_vxcg' )
CALL write_vxcg ( output_file_name, real_or_complex, symm_type, &
vxc_zero_rho_core )
CALL stop_clock ( 'write_vxcg' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_vxcg",/)' )
ENDIF
IF ( vxc0_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( vxc0_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_vxc0")' )
CALL start_clock ( 'write_vxc0' )
CALL write_vxc0 ( output_file_name, vxc_zero_rho_core )
CALL stop_clock ( 'write_vxc0' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_vxc0",/)' )
ENDIF
IF ( vxc_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( vxc_file )
IF ( vxc_integral .EQ. 'r' ) THEN
IF ( ionode ) WRITE ( 6, '(5x,"call write_vxc_r")' )
CALL start_clock ( 'write_vxc_r' )
CALL write_vxc_r ( output_file_name, &
vxc_diag_nmin, vxc_diag_nmax, &
vxc_offdiag_nmin, vxc_offdiag_nmax, &
vxc_zero_rho_core )
CALL stop_clock ( 'write_vxc_r' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_vxc_r",/)' )
ENDIF
IF ( vxc_integral .EQ. 'g' ) THEN
IF ( ionode ) WRITE ( 6, '(5x,"call write_vxc_g")' )
CALL start_clock ( 'write_vxc_g' )
CALL write_vxc_g ( output_file_name, &
vxc_diag_nmin, vxc_diag_nmax, &
vxc_offdiag_nmin, vxc_offdiag_nmax, &
vxc_zero_rho_core )
CALL stop_clock ( 'write_vxc_g' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_vxc_g",/)' )
ENDIF
ENDIF
IF ( vscg_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( vscg_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_vscg")' )
CALL start_clock ( 'write_vscg' )
CALL write_vscg ( output_file_name, real_or_complex, symm_type )
CALL stop_clock ( 'write_vscg' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_vscg",/)' )
ENDIF
IF ( vkbg_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( vkbg_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_vkbg")' )
CALL start_clock ( 'write_vkbg' )
CALL write_vkbg ( output_file_name, symm_type, wfng_kgrid, wfng_nk1, &
wfng_nk2, wfng_nk3, wfng_dk1, wfng_dk2, wfng_dk3 )
CALL stop_clock ( 'write_vkbg' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_vkbg",/)' )
ENDIF
! since calc_rhog (called from write_rhog) destroys charge density,
! it must be called after v_xc (called from write_vxcg, write_vxc0,
! write_vxc_r, write_vxc_g)
IF ( rhog_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( rhog_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_rhog")' )
CALL start_clock ( 'write_rhog' )
CALL write_rhog ( output_file_name, real_or_complex, symm_type, &
rhog_nvmin, rhog_nvmax )
CALL stop_clock ( 'write_rhog' )
IF ( ionode ) WRITE ( 6, '(5x,"done write_rhog",/)' )
ENDIF
IF ( ionode ) WRITE ( 6, * )
IF ( wfng_flag ) CALL print_clock ( 'write_wfng' )
IF ( rhog_flag ) CALL print_clock ( 'write_rhog' )
IF ( vxcg_flag ) CALL print_clock ( 'write_vxcg' )
IF ( vxc0_flag ) CALL print_clock ( 'write_vxc0' )
IF ( vxc_flag ) THEN
IF ( vxc_integral .EQ. 'r' ) CALL print_clock ( 'write_vxc_r' )
IF ( vxc_integral .EQ. 'g' ) CALL print_clock ( 'write_vxc_g' )
ENDIF
IF ( vscg_flag ) CALL print_clock ( 'write_vscg' )
IF ( vkbg_flag ) CALL print_clock ( 'write_vkbg' )
IF ( wfng_flag .AND. real_or_complex .EQ. 1 ) THEN
IF ( ionode ) WRITE ( 6, '(/,5x,"Called by write_wfng:")' )
CALL print_clock ( 'real_wfng' )
ENDIF
CALL environment_end ( codename )
CALL stop_pp ( )
STOP
CONTAINS
!-------------------------------------------------------------------------------
SUBROUTINE write_wfng ( output_file_name, real_or_complex, symm_type, &
wfng_kgrid, wfng_nk1, wfng_nk2, wfng_nk3, wfng_dk1, wfng_dk2, &
wfng_dk3, wfng_occupation, wfng_nvmin, wfng_nvmax )
USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg, ibrav
USE constants, ONLY : pi, tpi, eps6
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, ngm_g, ig_l2g, g, mill, ecutrho
USE io_files, ONLY : iunwfc, nwordwfc
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat, atm, ityp, tau
USE kinds, ONLY : DP
USE klist, ONLY : xk, wk, ngk, nks, nkstot
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum, mp_max, mp_get, mp_bcast, mp_barrier
USE mp_pools, ONLY : kunit, me_pool, &
root_pool, my_pool_id, npool, nproc_pool, intra_pool_comm
USE mp_wave, ONLY : mergewf
USE mp_world, ONLY : mpime, nproc, world_comm
USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3
USE symm_base, ONLY : s, ftau, nsym
USE wavefunctions_module, ONLY : evc
USE wvfct, ONLY : npwx, nbnd, npw, et, wg, g2kin, ecutwfc
#ifdef __PARA
USE parallel_include, ONLY : MPI_DOUBLE_COMPLEX
#endif
IMPLICIT NONE
character ( len = 256 ), intent (in) :: output_file_name
integer, intent (in) :: real_or_complex
character ( len = 9 ), intent (in) :: symm_type
logical, intent (in) :: wfng_kgrid
integer, intent (in) :: wfng_nk1
integer, intent (in) :: wfng_nk2
integer, intent (in) :: wfng_nk3
real (DP), intent (in) :: wfng_dk1
real (DP), intent (in) :: wfng_dk2
real (DP), intent (in) :: wfng_dk3
logical, intent (in) :: wfng_occupation
integer, intent (in) :: wfng_nvmin
integer, intent (in) :: wfng_nvmax
character :: cdate*9, ctime*9, sdate*32, stime*32, stitle*32
logical :: proc_wf, bad_kgrid
integer :: unit, i, j, k, cell_symmetry, nrecord
integer :: id, ib, ik, iks, ike, is, ig, ierr
integer :: nd, ntran, nb, nk_l, nk_g, ns, ng_l, ng_g
integer :: nkbl, nkl, nkr, ngg, npw_g, npwx_g
integer :: local_pw, ipsour, igwx, ngkdist_g, ngkdist_l
real (DP) :: alat2, recvol, dr1, t1 ( 3 ), t2 ( 3 )
real (DP) :: r1 ( 3, 3 ), r2 ( 3, 3 ), adot ( 3, 3 )
real (DP) :: bdot ( 3, 3 ), translation ( 3, 48 )
integer, allocatable :: kmap ( : )
integer, allocatable :: smap ( : )
integer, allocatable :: ifmin ( : )
integer, allocatable :: ifmax ( : )
integer, allocatable :: itmp ( : )
integer, allocatable :: ngk_g ( : )
integer, allocatable :: ipmask ( : )
integer, allocatable :: igwk ( : )
integer, allocatable :: igwf_l2g ( : )
integer, allocatable :: g_g ( :, : )
integer, allocatable :: igk_l2g ( :, : )
real (DP), allocatable :: et_g ( :, : )
real (DP), allocatable :: wg_g ( :, : )
real (DP), allocatable :: energy ( :, : )
complex (DP), allocatable :: wfng ( : )
complex (DP), allocatable :: wfng_buf ( :, : )
complex (DP), allocatable :: wfng_dist ( :, :, : )
INTEGER, EXTERNAL :: atomic_number
IF ( real_or_complex .EQ. 1 .OR. nspin .GT. 1 ) THEN
proc_wf = .TRUE.
ELSE
proc_wf = .FALSE.
ENDIF
bad_kgrid = .FALSE.
IF ( wfng_kgrid ) THEN
IF ( wfng_nk1 .LE. 0 .OR. wfng_nk2 .LE. 0 .OR. wfng_nk3 .LE. 0 ) &
bad_kgrid = .TRUE.
ELSE
IF ( nk1 .LE. 0 .OR. nk2 .LE. 0 .OR. nk3 .LE. 0 ) &
bad_kgrid = .TRUE.
ENDIF
IF ( bad_kgrid .AND. ionode ) THEN
WRITE ( 6, 101 )
ENDIF
CALL date_and_tim ( cdate, ctime )
WRITE ( sdate, '(A2,"-",A3,"-",A4,21X)' ) cdate(1:2), cdate(3:5), cdate(6:9)
WRITE ( stime, '(A8,24X)' ) ctime(1:8)
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( stitle, '("WFN-Real",24X)' )
ELSE
WRITE ( stitle, '("WFN-Complex",21X)' )
ENDIF
unit = 4
nrecord = 1
nd = 3
nb = nbnd
nk_l = nks
nk_g = nkstot
ns = nspin
ng_l = ngm
ng_g = ngm_g
nkbl = nkstot / kunit
nkl = kunit * ( nkbl / npool )
nkr = ( nkstot - nkl * npool ) / kunit
IF ( my_pool_id .LT. nkr ) nkl = nkl + kunit
iks = nkl * my_pool_id + 1
IF ( my_pool_id .GE. nkr ) iks = iks + nkr * kunit
ike = iks + nkl - 1
ALLOCATE ( kmap ( nk_g ) )
ALLOCATE ( smap ( nk_g ) )
DO i = 1, nk_g
j = ( i - 1 ) / ns
k = i - 1 - j * ns
kmap ( i ) = j + k * ( nk_g / ns ) + 1
smap ( i ) = k + 1
ENDDO
ierr = 0
DO i = 1, nk_g
ik = kmap ( i )
is = smap ( i )
IF ( ik .GE. iks .AND. ik .LE. ike .AND. is .NE. isk ( ik ) ) &
ierr = ierr + 1
ENDDO
CALL mp_max ( ierr, world_comm )
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_wfng', 'smap', ierr )
alat2 = alat ** 2
recvol = 8.0D0 * pi**3 / omega
DO i = 1, nd
DO j = 1, nd
adot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
adot ( j, i ) = adot ( j, i ) + &
at ( k, j ) * at ( k, i ) * alat2
ENDDO
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
bdot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
bdot ( j, i ) = bdot ( j, i ) + &
bg ( k, j ) * bg ( k, i ) * tpiba2
ENDDO
ENDDO
ENDDO
ierr = 0
IF ( ibrav .EQ. 0 ) THEN
IF ( TRIM ( symm_type ) .EQ. 'cubic' ) THEN
cell_symmetry = 0
ELSEIF ( TRIM ( symm_type ) .EQ. 'hexagonal' ) THEN
cell_symmetry = 1
ELSE
ierr = 1
ENDIF
ELSEIF ( abs ( ibrav ) .GE. 1 .AND. abs ( ibrav ) .LE. 3 ) THEN
cell_symmetry = 0
ELSEIF ( abs ( ibrav ) .GE. 4 .AND. abs ( ibrav ) .LE. 5 ) THEN
cell_symmetry = 1
ELSEIF ( abs ( ibrav ) .GE. 6 .AND. abs ( ibrav ) .LE. 14 ) THEN
cell_symmetry = 0
ELSE
ierr = 1
ENDIF
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_wfng', 'cell_symmetry', ierr )
ntran = nsym
DO i = 1, ntran
DO j = 1, nd
DO k = 1, nd
r1 ( k, j ) = dble ( s ( k, j, i ) )
ENDDO
ENDDO
CALL invmat ( 3, r1, r2, dr1 )
t1 ( 1 ) = dble ( ftau ( 1, i ) ) / dble ( dfftp%nr1 )
t1 ( 2 ) = dble ( ftau ( 2, i ) ) / dble ( dfftp%nr2 )
t1 ( 3 ) = dble ( ftau ( 3, i ) ) / dble ( dfftp%nr3 )
DO j = 1, nd
t2 ( j ) = 0.0D0
DO k = 1, nd
t2 ( j ) = t2 ( j ) + r2 ( k, j ) * t1 ( k )
ENDDO
IF ( t2 ( j ) .GE. eps6 + 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) + 0.5D0 ) )
IF ( t2 ( j ) .LT. eps6 - 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) - 0.5D0 ) )
ENDDO
DO j = 1, nd
translation ( j, i ) = t2 ( j ) * tpi
ENDDO
ENDDO
CALL check_inversion ( real_or_complex, nsym, s, nspin, .true., .true., translation )
ALLOCATE ( et_g ( nb, nk_g ) )
DO ik = 1, nk_l
DO ib = 1, nb
et_g ( ib, ik ) = et ( ib, ik )
ENDDO
ENDDO
#ifdef __PARA
CALL poolrecover ( et_g, nb, nk_g, nk_l )
CALL mp_bcast ( et_g, ionode_id, world_comm )
#endif
ALLOCATE ( wg_g ( nb, nk_g ) )
ALLOCATE ( ifmin ( nk_g ) )
ALLOCATE ( ifmax ( nk_g ) )
IF ( wfng_occupation ) THEN
DO ik = 1, nk_g
DO ib = 1, nb
IF ( ib .GE. wfng_nvmin .AND. ib .LE. wfng_nvmax ) THEN
wg_g ( ib, ik ) = 1.0D0
ELSE
wg_g ( ib, ik ) = 0.0D0
ENDIF
ENDDO
ENDDO
DO ik = 1, nk_g
ifmin ( ik ) = wfng_nvmin
ENDDO
DO ik = 1, nk_g
ifmax ( ik ) = wfng_nvmax
ENDDO
ELSE
DO ik = 1, nk_l
DO ib = 1, nb
wg_g ( ib, ik ) = wg ( ib, ik )
IF ( abs ( wk ( ik ) ) .GT. eps6 ) THEN
wg_g ( ib, ik ) = wg_g ( ib, ik ) / wk ( ik )
ENDIF
ENDDO
ENDDO
#ifdef __PARA
CALL poolrecover ( wg_g, nb, nk_g, nk_l )
#endif
DO ik = 1, nk_g
ifmin ( ik ) = 0
ENDDO
DO ik = 1, nk_g
ifmax ( ik ) = 0
ENDDO
DO ik = 1, nk_g
DO ib = 1, nb
IF ( wg_g( ib, ik ) .GT. 0.5D0 ) THEN
IF ( ifmin ( ik ) .EQ. 0 ) ifmin ( ik ) = ib
ifmax ( ik ) = ib
ENDIF
ENDDO
ENDDO
ENDIF
ALLOCATE ( g_g ( nd, ng_g ) )
DO ig = 1, ng_g
DO id = 1, nd
g_g ( id, ig ) = 0
ENDDO
ENDDO
DO ig = 1, ng_l
g_g ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
g_g ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
g_g ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
ALLOCATE ( igk_l2g ( npwx, nk_l ) )
ALLOCATE ( itmp ( npwx ) )
DO ik = 1, nk_l
DO i = 1, npwx
itmp ( i ) = 0
ENDDO
npw = npwx
CALL gk_sort ( xk ( 1, ik + iks - 1 ), ng_l, g, ecutwfc / tpiba2, &
npw, itmp ( 1 ), g2kin )
DO ig = 1, npw
igk_l2g ( ig, ik ) = ig_l2g ( itmp ( ig ) )
ENDDO
DO ig = npw + 1, npwx
igk_l2g ( ig, ik ) = 0
ENDDO
ngk ( ik ) = npw
ENDDO
DEALLOCATE ( itmp )
ALLOCATE ( ngk_g ( nk_g ) )
DO ik = 1, nk_g
ngk_g ( ik ) = 0
ENDDO
DO ik = 1, nk_l
ngk_g ( ik + iks - 1 ) = ngk ( ik )
ENDDO
CALL mp_sum ( ngk_g, world_comm )
npw_g = MAXVAL ( igk_l2g ( :, : ) )
CALL mp_max ( npw_g, world_comm )
npwx_g = MAXVAL ( ngk_g ( : ) )
CALL cryst_to_cart ( nk_g / ns, xk, at, - 1 )
IF ( ionode ) THEN
OPEN ( unit = unit, file = TRIM ( output_file_name ), &
form = 'unformatted', status = 'replace' )
WRITE ( unit ) stitle, sdate, stime
WRITE ( unit ) ns, ng_g, ntran, cell_symmetry, nat, ecutrho, &
nk_g / ns, nb, npwx_g, ecutwfc
IF ( wfng_kgrid ) THEN
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3, wfng_nk1, wfng_nk2, wfng_nk3, &
wfng_dk1, wfng_dk2, wfng_dk3
ELSE
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3, nk1, nk2, nk3, &
0.5D0 * dble ( k1 ), 0.5D0 * dble ( k2 ), 0.5D0 * dble ( k3 )
ENDIF
WRITE ( unit ) omega, alat, ( ( at ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( adot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) recvol, tpiba, ( ( bg ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( bdot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) ( ( ( s ( k, j, i ), k = 1, nd ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( translation ( j, i ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( tau ( j, i ), j = 1, nd ), atomic_number ( atm ( ityp ( i ) ) ), i = 1, nat )
WRITE ( unit ) ( ngk_g ( ik ), ik = 1, nk_g / ns )
WRITE ( unit ) ( wk ( ik ) * dble ( ns ) / 2.0D0, ik = 1, nk_g / ns )
WRITE ( unit ) ( ( xk ( id, ik ), id = 1, nd ), ik = 1, nk_g / ns )
WRITE ( unit ) ( ifmin ( ik ), ik = 1, nk_g )
WRITE ( unit ) ( ifmax ( ik ), ik = 1, nk_g )
WRITE ( unit ) ( ( et_g ( ib, ik ), ib = 1, nb ), ik = 1, nk_g )
WRITE ( unit ) ( ( wg_g ( ib, ik ), ib = 1, nb ), ik = 1, nk_g )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
WRITE ( unit ) ( ( g_g ( id, ig ), id = 1, nd ), ig = 1, ng_g )
ENDIF
CALL cryst_to_cart ( nk_g / ns, xk, bg, 1 )
DEALLOCATE ( wg_g )
DEALLOCATE ( ifmax )
DEALLOCATE ( ifmin )
ALLOCATE ( igwk ( npwx_g ) )
IF ( proc_wf ) THEN
IF ( MOD ( npwx_g, nproc ) .EQ. 0 ) THEN
ngkdist_l = npwx_g / nproc
ELSE
ngkdist_l = npwx_g / nproc + 1
ENDIF
ngkdist_g = ngkdist_l * nproc
IF ( real_or_complex .EQ. 1 ) &
ALLOCATE ( energy ( nb, ns ) )
ALLOCATE ( wfng_buf ( ngkdist_g, ns ) )
ALLOCATE ( wfng_dist ( ngkdist_l, nb, ns ) )
ENDIF
DO i = 1, nk_g
ik = kmap ( i )
is = smap ( i )
IF ( real_or_complex .EQ. 1 ) THEN
DO ib = 1, nb
energy ( ib, is ) = et_g ( ib, i )
ENDDO
ENDIF
DO j = 1, npwx_g
igwk ( j ) = 0
ENDDO
ALLOCATE ( itmp ( npw_g ) )
DO j = 1, npw_g
itmp ( j ) = 0
ENDDO
IF ( ik .GE. iks .AND. ik .LE. ike ) THEN
DO ig = 1, ngk ( ik - iks + 1 )
itmp ( igk_l2g ( ig, ik - iks + 1 ) ) = igk_l2g ( ig, ik - iks + 1 )
ENDDO
ENDIF
CALL mp_sum ( itmp, world_comm )
ngg = 0
DO ig = 1, npw_g
IF ( itmp ( ig ) .EQ. ig ) THEN
ngg = ngg + 1
igwk ( ngg ) = ig
ENDIF
ENDDO
DEALLOCATE ( itmp )
IF ( ionode ) THEN
IF ( is .EQ. 1 ) THEN
WRITE ( unit ) nrecord
WRITE ( unit ) ngk_g ( ik )
WRITE ( unit ) ( ( g_g ( id, igwk ( ig ) ), id = 1, nd ), &
ig = 1, ngk_g ( ik ) )
ENDIF
ENDIF
local_pw = 0
IF ( ik .GE. iks .AND. ik .LE. ike ) THEN
CALL davcio ( evc, 2*nwordwfc, iunwfc, ik - iks + 1, - 1 )
local_pw = ngk ( ik - iks + 1 )
ENDIF
ALLOCATE ( igwf_l2g ( local_pw ) )
DO ig = 1, local_pw
igwf_l2g ( ig ) = 0
ENDDO
DO ig = 1, local_pw
ngg = igk_l2g ( ig, ik - iks + 1 )
DO j = 1, ngk_g ( ik )
IF ( ngg .EQ. igwk ( j ) ) THEN
igwf_l2g ( ig ) = j
EXIT
ENDIF
ENDDO
ENDDO
ALLOCATE ( ipmask ( nproc ) )
DO j = 1, nproc
ipmask ( j ) = 0
ENDDO
ipsour = ionode_id
IF ( npool .GT. 1 ) THEN
IF ( ( ik .GE. iks ) .AND. ( ik .LE. ike ) ) THEN
IF ( me_pool .EQ. root_pool ) ipmask ( mpime + 1 ) = 1
ENDIF
CALL mp_sum ( ipmask, world_comm )
DO j = 1, nproc
IF ( ipmask ( j ) .EQ. 1 ) ipsour = j - 1
ENDDO
ENDIF
DEALLOCATE ( ipmask )
igwx = 0
ierr = 0
IF ( ik .GE. iks .AND. ik .LE. ike ) &
igwx = MAXVAL ( igwf_l2g ( 1 : local_pw ) )
CALL mp_max ( igwx, intra_pool_comm )
IF ( ipsour .NE. ionode_id ) &
CALL mp_get ( igwx, igwx, mpime, ionode_id, ipsour, 1, world_comm )
ierr = 0
IF ( ik .GE. iks .AND. ik .LE. ike .AND. igwx .NE. ngk_g ( ik ) ) &
ierr = 1
CALL mp_max ( ierr, world_comm )
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_wfng', 'igwx ngk_g', ierr )
ALLOCATE ( wfng ( MAX ( 1, igwx ) ) )
DO ib = 1, nb
DO j = 1, igwx
wfng ( j ) = ( 0.0D0, 0.0D0 )
ENDDO
IF ( npool .GT. 1 ) THEN
IF ( ( ik .GE. iks ) .AND. ( ik .LE. ike ) ) THEN
CALL mergewf ( evc ( :, ib ), wfng, local_pw, igwf_l2g, &
me_pool, nproc_pool, root_pool, intra_pool_comm )
ENDIF
IF ( ipsour .NE. ionode_id ) THEN
CALL mp_get ( wfng, wfng, mpime, ionode_id, ipsour, ib, &
world_comm )
ENDIF
ELSE
CALL mergewf ( evc ( :, ib ), wfng, local_pw, igwf_l2g, &
mpime, nproc, ionode_id, world_comm )
ENDIF
IF ( proc_wf ) THEN
DO ig = 1, igwx
wfng_buf ( ig, is ) = wfng ( ig )
ENDDO
DO ig = igwx + 1, ngkdist_g
wfng_buf ( ig, is ) = ( 0.0D0, 0.0D0 )
ENDDO
#ifdef __PARA
CALL mp_barrier ( world_comm )
CALL MPI_Scatter ( wfng_buf ( :, is ), ngkdist_l, MPI_DOUBLE_COMPLEX, &
wfng_dist ( :, ib, is ), ngkdist_l, MPI_DOUBLE_COMPLEX, &
ionode_id, world_comm, ierr )
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_wfng', 'mpi_scatter', ierr )
#else
DO ig = 1, ngkdist_g
wfng_dist ( ig, ib, is ) = wfng_buf ( ig, is )
ENDDO
#endif
ELSE
IF ( ionode ) THEN
WRITE ( unit ) nrecord
WRITE ( unit ) ngk_g ( ik )
WRITE ( unit ) ( wfng ( ig ), ig = 1, igwx )
ENDIF
ENDIF
ENDDO
DEALLOCATE ( wfng )
DEALLOCATE ( igwf_l2g )
IF ( proc_wf .AND. is .EQ. ns ) THEN
IF ( real_or_complex .EQ. 1 ) THEN
CALL start_clock ( 'real_wfng' )
CALL real_wfng ( ik, ngkdist_l, nb, ns, energy, wfng_dist )
CALL stop_clock ( 'real_wfng' )
ENDIF
DO ib = 1, nb
DO is = 1, ns
#ifdef __PARA
CALL mp_barrier ( world_comm )
CALL MPI_Gather ( wfng_dist ( :, ib, is ), ngkdist_l, &
MPI_DOUBLE_COMPLEX, wfng_buf ( :, is ), ngkdist_l, &
MPI_DOUBLE_COMPLEX, ionode_id, world_comm, ierr )
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_wfng', 'mpi_gather', ierr )
#else
DO ig = 1, ngkdist_g
wfng_buf ( ig, is ) = wfng_dist ( ig, ib, is )
ENDDO
#endif
ENDDO
IF ( ionode ) THEN
WRITE ( unit ) nrecord
WRITE ( unit ) ngk_g ( ik )
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( unit ) ( ( dble ( wfng_buf ( ig, is ) ), &
ig = 1, igwx ), is = 1, ns )
ELSE
WRITE ( unit ) ( ( wfng_buf ( ig, is ), &
ig = 1, igwx ), is = 1, ns )
ENDIF
ENDIF
ENDDO
ENDIF
ENDDO
DEALLOCATE ( igwk )
DEALLOCATE ( ngk_g )
DEALLOCATE ( igk_l2g )
DEALLOCATE ( et_g )
IF ( proc_wf ) THEN
IF ( real_or_complex .EQ. 1 ) &
DEALLOCATE ( energy )
DEALLOCATE ( wfng_buf )
DEALLOCATE ( wfng_dist )
ENDIF
IF ( ionode ) THEN
CLOSE ( unit = unit, status = 'keep' )
ENDIF
DEALLOCATE ( g_g )
DEALLOCATE ( smap )
DEALLOCATE ( kmap )
CALL mp_barrier ( world_comm )
RETURN
101 FORMAT ( /, 5X, "WARNING: kgrid is set to zero in the wavefunction file.", &
/, 14X, "The resulting file will only be usable as the fine grid in inteqp.", / )
END SUBROUTINE write_wfng
!-------------------------------------------------------------------------------
SUBROUTINE real_wfng ( ik, ngkdist_l, nb, ns, energy, wfng_dist )
USE kinds, ONLY : DP
USE io_global, ONLY : ionode
USE mp, ONLY : mp_sum
USE mp_world, ONLY : world_comm
IMPLICIT NONE
integer, intent (in) :: ik, ngkdist_l, nb, ns
real (DP), intent (in) :: energy ( :, : ) ! ( nb, ns )
complex (DP), intent (inout) :: wfng_dist ( :, :, : ) ! ( ngkdist_l, nb, ns )
real (DP), PARAMETER :: eps2 = 1.0D-2
real (DP), PARAMETER :: eps5 = 1.0D-5
real (DP), PARAMETER :: eps6 = 1.0D-6
character :: tmpstr*80
integer :: i, j, k, is, ib, jb, ig, inum, deg, mdeg, inc
integer :: dimension_span, reduced_span, ierr
real (DP) :: x
integer, allocatable :: imap ( :, : )
integer, allocatable :: inums ( : )
integer, allocatable :: inull ( : )
integer, allocatable :: null_map ( :, : )
real (DP), allocatable :: psi ( :, : )
real (DP), allocatable :: phi ( :, : )
real (DP), allocatable :: vec ( : )
complex (DP), allocatable :: wfc ( : )
mdeg = 1
DO is = 1, ns
DO ib = 1, nb - 1
deg = 1
DO jb = ib + 1, nb
IF ( abs ( energy ( ib, is ) - energy ( jb, is ) ) &
.LT. eps5 * dble ( jb - ib + 1 ) ) deg = deg + 1
ENDDO
IF ( deg .GT. mdeg ) mdeg = deg
ENDDO
ENDDO
mdeg = mdeg * 2
ALLOCATE ( imap ( nb, ns ) )
ALLOCATE ( inums ( ns ) )
ALLOCATE ( inull ( nb ) )
ALLOCATE ( null_map ( mdeg, nb ) )
DO is = 1, ns
inum = 1
DO ib = 1, nb
IF ( ib .EQ. nb ) THEN
imap ( inum, is ) = ib
inum = inum + 1
ELSEIF ( abs ( energy ( ib, is ) - &
energy ( ib + 1, is ) ) .GT. eps5 ) THEN
imap ( inum, is ) = ib
inum = inum + 1
ENDIF
ENDDO
inum = inum - 1
inums ( is ) = inum
ENDDO
ALLOCATE ( wfc ( ngkdist_l ) )
ALLOCATE ( psi ( ngkdist_l, mdeg ) )
ALLOCATE ( phi ( ngkdist_l, mdeg ) )
ALLOCATE ( vec ( ngkdist_l ) )
DO is = 1, ns
inc = 1
inum = inums ( is )
DO i = 1, inum
inull ( i ) = 1
DO ib = inc, imap ( i, is )
DO ig = 1, ngkdist_l
wfc ( ig ) = wfng_dist ( ig, ib, is )
ENDDO
x = 0.0D0
DO ig = 1, ngkdist_l
x = x + dble ( wfc ( ig ) ) **2
ENDDO
CALL mp_sum ( x, world_comm )
IF ( x .LT. eps2 ) null_map ( inull ( i ), i ) = 0
IF ( x .GT. eps2 ) null_map ( inull ( i ), i ) = 1
inull ( i ) = inull ( i ) + 1
x = 0.0D0
DO ig = 1, ngkdist_l
x = x + aimag ( wfc ( ig ) ) **2
ENDDO
CALL mp_sum ( x, world_comm )
IF ( x .LT. eps2 ) null_map ( inull ( i ), i ) = 0
IF ( x .GT. eps2 ) null_map ( inull ( i ), i ) = 1
inull ( i ) = inull ( i ) + 1
ENDDO
inull ( i ) = inull ( i ) - 1
inc = imap ( i, is ) + 1
ENDDO
inc = 1
ib = 1
DO i = 1, inum
k = 1
DO j = 1, 2 * ( imap ( i, is ) - inc ) + 1, 2
IF ( null_map ( j, i ) .EQ. 1 .OR. &
null_map ( j + 1, i ) .EQ. 1 ) THEN
DO ig = 1, ngkdist_l
wfc ( ig ) = wfng_dist ( ig, ib, is )
ENDDO
IF ( null_map ( j, i ) .EQ. 1 ) THEN
DO ig = 1, ngkdist_l
phi ( ig, k ) = dble ( wfc ( ig ) )
ENDDO
k = k + 1
ENDIF
IF ( null_map ( j + 1, i ) .EQ. 1 ) THEN
DO ig = 1, ngkdist_l
phi ( ig, k ) = aimag ( wfc ( ig ) )
ENDDO
k = k + 1
ENDIF
ib = ib + 1
ENDIF
ENDDO
dimension_span = k - 1
IF ( dimension_span .EQ. 0 ) THEN
ierr = 201
WRITE ( tmpstr, 201 ) ik, is, inc
CALL errore ( 'real_wfng', tmpstr, ierr )
ENDIF
DO j = 1, dimension_span
x = 0.0D0
DO ig = 1, ngkdist_l
x = x + phi ( ig, j ) **2
ENDDO
CALL mp_sum ( x, world_comm )
x = sqrt ( x )
DO ig = 1, ngkdist_l
phi ( ig, j ) = phi ( ig, j ) / x
ENDDO
ENDDO
!
! the Gram-Schmidt process begins
!
reduced_span = 1
DO ig = 1, ngkdist_l
psi ( ig, 1 ) = phi ( ig, 1 )
ENDDO
DO j = 1, dimension_span - 1
DO ig = 1, ngkdist_l
vec ( ig ) = phi ( ig, j + 1 )
ENDDO
DO k = 1, reduced_span
x = 0.0D0
DO ig = 1, ngkdist_l
x = x + phi ( ig, j + 1 ) * psi ( ig, k )
ENDDO
CALL mp_sum ( x, world_comm )
DO ig = 1, ngkdist_l
vec ( ig ) = vec ( ig ) - psi ( ig, k ) * x
ENDDO
ENDDO
x = 0.0D0
DO ig = 1, ngkdist_l
x = x + vec ( ig ) **2
ENDDO
CALL mp_sum ( x, world_comm )
x = sqrt ( x )
IF ( x .GT. eps6 ) THEN
reduced_span = reduced_span + 1
DO ig = 1, ngkdist_l
psi ( ig, reduced_span ) = vec ( ig ) / x
ENDDO
ENDIF
ENDDO
!
! the Gram-Schmidt process ends
!
IF ( reduced_span .LT. imap ( i, is ) - inc + 1 ) THEN
ierr = 202
WRITE ( tmpstr, 202 ) ik, is, inc
CALL errore ( 'real_wfng', tmpstr, ierr )
ENDIF
DO ib = inc, imap ( i, is )
DO ig = 1, ngkdist_l
wfng_dist ( ig, ib, is ) = &
CMPLX ( psi ( ig, ib - inc + 1 ), 0.0D0 )
ENDDO
ENDDO
inc = imap ( i, is ) + 1
ENDDO
ENDDO
DEALLOCATE ( vec )
DEALLOCATE ( phi )
DEALLOCATE ( psi )
DEALLOCATE ( wfc )
DEALLOCATE ( null_map )
DEALLOCATE ( inull )
DEALLOCATE ( inums )
DEALLOCATE ( imap )
RETURN
201 FORMAT("failed Gram-Schmidt dimension span for kpoint =",i6," spin =",i2," band =",i6)
202 FORMAT("failed Gram-Schmidt reduced span for kpoint =",i6," spin =",i2," band =",i6)
END SUBROUTINE real_wfng
!-------------------------------------------------------------------------------
SUBROUTINE write_rhog ( output_file_name, real_or_complex, symm_type, &
rhog_nvmin, rhog_nvmax )
USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg, ibrav
USE constants, ONLY : pi, tpi, eps6
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, ngm_g, ig_l2g, mill, ecutrho
USE io_global, ONLY : ionode
USE ions_base, ONLY : nat, atm, ityp, tau
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_world, ONLY : world_comm
USE mp_pools, ONLY : intra_pool_comm
USE scf, ONLY : rho
USE symm_base, ONLY : s, ftau, nsym
IMPLICIT NONE
character ( len = 256 ), intent (in) :: output_file_name
integer, intent (in) :: real_or_complex
character ( len = 9 ), intent (in) :: symm_type
integer, intent (in) :: rhog_nvmin
integer, intent (in) :: rhog_nvmax
character :: cdate*9, ctime*9, sdate*32, stime*32, stitle*32
integer :: unit, id, is, ig, i, j, k, ierr
integer :: nd, ns, ng_l, ng_g
integer :: ntran, cell_symmetry, nrecord
real (DP) :: alat2, recvol, dr1, t1 ( 3 ), t2 ( 3 )
real (DP) :: r1 ( 3, 3 ), r2 ( 3, 3 ), adot ( 3, 3 )
real (DP) :: bdot ( 3, 3 ), translation ( 3, 48 )
integer, allocatable :: g_g ( :, : )
complex (DP), allocatable :: rhog_g ( :, : )
INTEGER, EXTERNAL :: atomic_number
CALL date_and_tim ( cdate, ctime )
WRITE ( sdate, '(A2,"-",A3,"-",A4,21X)' ) cdate(1:2), cdate(3:5), cdate(6:9)
WRITE ( stime, '(A8,24X)' ) ctime(1:8)
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( stitle, '("RHO-Real",24X)' )
ELSE
WRITE ( stitle, '("RHO-Complex",21X)' )
ENDIF
unit = 4
nrecord = 1
nd = 3
ns = nspin
ng_l = ngm
ng_g = ngm_g
ierr = 0
IF ( ibrav .EQ. 0 ) THEN
IF ( TRIM ( symm_type ) .EQ. 'cubic' ) THEN
cell_symmetry = 0
ELSEIF ( TRIM ( symm_type ) .EQ. 'hexagonal' ) THEN
cell_symmetry = 1
ELSE
ierr = 1
ENDIF
ELSEIF ( abs ( ibrav ) .GE. 1 .AND. abs ( ibrav ) .LE. 3 ) THEN
cell_symmetry = 0
ELSEIF ( abs ( ibrav ) .GE. 4 .AND. abs ( ibrav ) .LE. 5 ) THEN
cell_symmetry = 1
ELSEIF ( abs ( ibrav ) .GE. 6 .AND. abs ( ibrav ) .LE. 14 ) THEN
cell_symmetry = 0
ELSE
ierr = 1
ENDIF
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_rhog', 'cell_symmetry', ierr )
ntran = nsym
DO i = 1, ntran
DO j = 1, nd
DO k = 1, nd
r1 ( k, j ) = dble ( s ( k, j, i ) )
ENDDO
ENDDO
CALL invmat ( 3, r1, r2, dr1 )
t1 ( 1 ) = dble ( ftau ( 1, i ) ) / dble ( dfftp%nr1 )
t1 ( 2 ) = dble ( ftau ( 2, i ) ) / dble ( dfftp%nr2 )
t1 ( 3 ) = dble ( ftau ( 3, i ) ) / dble ( dfftp%nr3 )
DO j = 1, nd
t2 ( j ) = 0.0D0
DO k = 1, nd
t2 ( j ) = t2 ( j ) + r2 ( k, j ) * t1 ( k )
ENDDO
IF ( t2 ( j ) .GE. eps6 + 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) + 0.5D0 ) )
IF ( t2 ( j ) .LT. eps6 - 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) - 0.5D0 ) )
ENDDO
DO j = 1, nd
translation ( j, i ) = t2 ( j ) * tpi
ENDDO
ENDDO
CALL check_inversion ( real_or_complex, nsym, s, nspin, .true., .true., translation )
alat2 = alat ** 2
recvol = 8.0D0 * pi**3 / omega
DO i = 1, nd
DO j = 1, nd
adot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
adot ( j, i ) = adot ( j, i ) + &
at ( k, j ) * at ( k, i ) * alat2
ENDDO
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
bdot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
bdot ( j, i ) = bdot ( j, i ) + &
bg ( k, j ) * bg ( k, i ) * tpiba2
ENDDO
ENDDO
ENDDO
IF ( rhog_nvmin .NE. 0 .AND. rhog_nvmax .NE. 0 ) &
CALL calc_rhog ( rhog_nvmin, rhog_nvmax )
ALLOCATE ( g_g ( nd, ng_g ) )
ALLOCATE ( rhog_g ( ng_g, ns ) )
DO ig = 1, ng_g
DO id = 1, nd
g_g ( id, ig ) = 0
ENDDO
ENDDO
DO is = 1, ns
DO ig = 1, ng_g
rhog_g ( ig, is ) = ( 0.0D0, 0.0D0 )
ENDDO
ENDDO
DO ig = 1, ng_l
g_g ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
g_g ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
g_g ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
DO is = 1, ns
DO ig = 1, ng_l
rhog_g ( ig_l2g ( ig ), is ) = rho%of_g ( ig, is )
ENDDO
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( rhog_g, intra_pool_comm )
DO is = 1, ns
DO ig = 1, ng_g
rhog_g ( ig, is ) = rhog_g ( ig, is ) * CMPLX ( omega, 0.0D0 )
ENDDO
ENDDO
IF ( ionode ) THEN
OPEN ( unit = unit, file = TRIM ( output_file_name ), &
form = 'unformatted', status = 'replace' )
WRITE ( unit ) stitle, sdate, stime
WRITE ( unit ) ns, ng_g, ntran, cell_symmetry, nat, ecutrho
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3
WRITE ( unit ) omega, alat, ( ( at ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( adot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) recvol, tpiba, ( ( bg ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( bdot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) ( ( ( s ( k, j, i ), k = 1, nd ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( translation ( j, i ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( tau ( j, i ), j = 1, nd ), atomic_number ( atm ( ityp ( i ) ) ), i = 1, nat )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
WRITE ( unit ) ( ( g_g ( id, ig ), id = 1, nd ), ig = 1, ng_g )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( unit ) ( ( dble ( rhog_g ( ig, is ) ), &
ig = 1, ng_g ), is = 1, ns )
ELSE
WRITE ( unit ) ( ( rhog_g ( ig, is ), &
ig = 1, ng_g ), is = 1, ns )
ENDIF
CLOSE ( unit = unit, status = 'keep' )
ENDIF
DEALLOCATE ( rhog_g )
DEALLOCATE ( g_g )
RETURN
END SUBROUTINE write_rhog
!-------------------------------------------------------------------------------
SUBROUTINE calc_rhog (rhog_nvmin, rhog_nvmax)
! calc_rhog Originally By Brad D. Malone Last Modified (night before his thesis defense)
! Computes charge density by summing over a subset of occupied bands
USE cell_base, ONLY : omega, tpiba2
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE gvect, ONLY : ngm, g, nl
USE io_files, ONLY : nwordwfc, iunwfc
USE klist, ONLY : xk, nkstot
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum
USE mp_world, ONLY : world_comm
USE mp_pools, ONLY : kunit, my_pool_id, inter_pool_comm, npool
USE noncollin_module, ONLY : nspin_mag
USE scf, ONLY : rho
USE symme, ONLY : sym_rho, sym_rho_init
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : npw, igk, wg, g2kin, ecutwfc
IMPLICIT NONE
integer, intent (in) :: rhog_nvmin
integer, intent (in) :: rhog_nvmax
integer :: ik, is, ib, ig, ir, nkbl, nkl, nkr, iks, ike
nkbl = nkstot / kunit
nkl = kunit * (nkbl / npool)
nkr = (nkstot - nkl * npool) / kunit
IF (my_pool_id .LT. nkr) nkl = nkl + kunit
iks = nkl * my_pool_id + 1
IF (my_pool_id .GE. nkr) iks = iks + nkr * kunit
ike = iks + nkl - 1
CALL weights ()
rho%of_r (:, :) = 0.0D0
! take psi to R-space, compute rho in R-space
DO ik = iks, ike
is = isk (ik)
CALL gk_sort (xk (1, ik - iks + 1), ngm, g, ecutwfc &
/ tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik - iks + 1, -1)
DO ib = rhog_nvmin, rhog_nvmax
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (nl (igk (ig))) = evc (ig, ib)
ENDDO
CALL invfft ('Dense', psic, dfftp)
DO ir = 1, dfftp%nnr
rho%of_r (ir, is) = rho%of_r (ir, is) + wg (ib, ik) / omega &
* (dble (psic (ir)) **2 + aimag (psic (ir)) **2)
ENDDO
ENDDO
ENDDO
CALL mp_sum (rho%of_r, inter_pool_comm)
! take rho to G-space
DO is = 1, nspin
psic (:) = (0.0D0, 0.0D0)
psic (:) = rho%of_r (:, is)
CALL fwfft ('Dense', psic, dfftp)
rho%of_g (:, is) = psic (nl (:))
ENDDO
! symmetrize rho (didn`t make a difference)
CALL sym_rho_init (.False.)
CALL sym_rho (nspin_mag, rho%of_g)
RETURN
END SUBROUTINE calc_rhog
!-------------------------------------------------------------------------------
SUBROUTINE write_vxcg ( output_file_name, real_or_complex, symm_type, &
vxc_zero_rho_core )
USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg, ibrav
USE constants, ONLY : pi, tpi, eps6
USE ener, ONLY : etxc, vtxc
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY : ngm, ngm_g, ig_l2g, nl, mill, ecutrho
USE io_global, ONLY : ionode
USE ions_base, ONLY : nat, atm, ityp, tau
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE scf, ONLY : rho, rho_core, rhog_core
USE symm_base, ONLY : s, ftau, nsym
USE wavefunctions_module, ONLY : psic
IMPLICIT NONE
character ( len = 256 ), intent (in) :: output_file_name
integer, intent (in) :: real_or_complex
character ( len = 9 ), intent (in) :: symm_type
logical, intent (in) :: vxc_zero_rho_core
character :: cdate*9, ctime*9, sdate*32, stime*32, stitle*32
integer :: unit, id, is, ir, ig, i, j, k, ierr
integer :: nd, ns, nr, ng_l, ng_g
integer :: ntran, cell_symmetry, nrecord
real (DP) :: alat2, recvol, dr1, t1 ( 3 ), t2 ( 3 )
real (DP) :: r1 ( 3, 3 ), r2 ( 3, 3 ), adot ( 3, 3 )
real (DP) :: bdot ( 3, 3 ), translation ( 3, 48 )
integer, allocatable :: g_g ( :, : )
real (DP), allocatable :: vxcr_g ( :, : )
complex (DP), allocatable :: vxcg_g ( :, : )
INTEGER, EXTERNAL :: atomic_number
CALL date_and_tim ( cdate, ctime )
WRITE ( sdate, '(A2,"-",A3,"-",A4,21X)' ) cdate(1:2), cdate(3:5), cdate(6:9)
WRITE ( stime, '(A8,24X)' ) ctime(1:8)
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( stitle, '("VXC-Real",24X)' )
ELSE
WRITE ( stitle, '("VXC-Complex",21X)' )
ENDIF
unit = 4
nrecord = 1
nd = 3
ns = nspin
nr = dfftp%nnr
ng_l = ngm
ng_g = ngm_g
ierr = 0
IF ( ibrav .EQ. 0 ) THEN
IF ( TRIM ( symm_type ) .EQ. 'cubic' ) THEN
cell_symmetry = 0
ELSEIF ( TRIM ( symm_type ) .EQ. 'hexagonal' ) THEN
cell_symmetry = 1
ELSE
ierr = 1
ENDIF
ELSEIF ( abs ( ibrav ) .GE. 1 .AND. abs ( ibrav ) .LE. 3 ) THEN
cell_symmetry = 0
ELSEIF ( abs ( ibrav ) .GE. 4 .AND. abs ( ibrav ) .LE. 5 ) THEN
cell_symmetry = 1
ELSEIF ( abs ( ibrav ) .GE. 6 .AND. abs ( ibrav ) .LE. 14 ) THEN
cell_symmetry = 0
ELSE
ierr = 1
ENDIF
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_vxcg', 'cell_symmetry', ierr )
ntran = nsym
DO i = 1, ntran
DO j = 1, nd
DO k = 1, nd
r1 ( k, j ) = dble ( s ( k, j, i ) )
ENDDO
ENDDO
CALL invmat ( 3, r1, r2, dr1 )
t1 ( 1 ) = dble ( ftau ( 1, i ) ) / dble ( dfftp%nr1 )
t1 ( 2 ) = dble ( ftau ( 2, i ) ) / dble ( dfftp%nr2 )
t1 ( 3 ) = dble ( ftau ( 3, i ) ) / dble ( dfftp%nr3 )
DO j = 1, nd
t2 ( j ) = 0.0D0
DO k = 1, nd
t2 ( j ) = t2 ( j ) + r2 ( k, j ) * t1 ( k )
ENDDO
IF ( t2 ( j ) .GE. eps6 + 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) + 0.5D0 ) )
IF ( t2 ( j ) .LT. eps6 - 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) - 0.5D0 ) )
ENDDO
DO j = 1, nd
translation ( j, i ) = t2 ( j ) * tpi
ENDDO
ENDDO
CALL check_inversion ( real_or_complex, nsym, s, nspin, .true., .true., translation )
alat2 = alat ** 2
recvol = 8.0D0 * pi**3 / omega
DO i = 1, nd
DO j = 1, nd
adot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
adot ( j, i ) = adot ( j, i ) + &
at ( k, j ) * at ( k, i ) * alat2
ENDDO
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
bdot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
bdot ( j, i ) = bdot ( j, i ) + &
bg ( k, j ) * bg ( k, i ) * tpiba2
ENDDO
ENDDO
ENDDO
ALLOCATE ( g_g ( nd, ng_g ) )
ALLOCATE ( vxcr_g ( nr, ns ) )
ALLOCATE ( vxcg_g ( ng_g, ns ) )
DO ig = 1, ng_g
DO id = 1, nd
g_g ( id, ig ) = 0
ENDDO
ENDDO
DO is = 1, ns
DO ig = 1, ng_g
vxcg_g ( ig, is ) = ( 0.0D0, 0.0D0 )
ENDDO
ENDDO
DO ig = 1, ng_l
g_g ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
g_g ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
g_g ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
vxcr_g ( :, : ) = 0.0D0
IF ( vxc_zero_rho_core ) THEN
rho_core ( : ) = 0.0D0
rhog_core ( : ) = ( 0.0D0, 0.0D0 )
ENDIF
CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
DO is = 1, ns
DO ir = 1, nr
psic ( ir ) = CMPLX ( vxcr_g ( ir, is ), 0.0D0 )
ENDDO
CALL fwfft ( 'Dense', psic, dfftp )
DO ig = 1, ng_l
vxcg_g ( ig_l2g ( ig ), is ) = psic ( nl ( ig ) )
ENDDO
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( vxcg_g, intra_pool_comm )
IF ( ionode ) THEN
OPEN ( unit = unit, file = TRIM ( output_file_name ), &
form = 'unformatted', status = 'replace' )
WRITE ( unit ) stitle, sdate, stime
WRITE ( unit ) ns, ng_g, ntran, cell_symmetry, nat, ecutrho
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3
WRITE ( unit ) omega, alat, ( ( at ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( adot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) recvol, tpiba, ( ( bg ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( bdot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) ( ( ( s ( k, j, i ), k = 1, nd ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( translation ( j, i ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( tau ( j, i ), j = 1, nd ), atomic_number ( atm ( ityp ( i ) ) ), i = 1, nat )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
WRITE ( unit ) ( ( g_g ( id, ig ), id = 1, nd ), ig = 1, ng_g )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( unit ) ( ( dble ( vxcg_g ( ig, is ) ), &
ig = 1, ng_g ), is = 1, ns )
ELSE
WRITE ( unit ) ( ( vxcg_g ( ig, is ), &
ig = 1, ng_g ), is = 1, ns )
ENDIF
CLOSE ( unit = unit, status = 'keep' )
ENDIF
DEALLOCATE ( vxcg_g )
DEALLOCATE ( vxcr_g )
DEALLOCATE ( g_g )
RETURN
END SUBROUTINE write_vxcg
!-------------------------------------------------------------------------------
SUBROUTINE write_vxc0 ( output_file_name, vxc_zero_rho_core )
USE constants, ONLY : RYTOEV
USE ener, ONLY : etxc, vtxc
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY : ngm, nl, mill
USE io_global, ONLY : ionode
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE scf, ONLY : rho, rho_core, rhog_core
USE wavefunctions_module, ONLY : psic
IMPLICIT NONE
character ( len = 256 ), intent (in) :: output_file_name
logical, intent (in) :: vxc_zero_rho_core
integer :: unit
integer :: is, ir, ig
integer :: nd, ns, nr, ng_l
real (DP), allocatable :: vxcr_g ( :, : )
complex (DP), allocatable :: vxc0_g ( : )
unit = 4
nd = 3
ns = nspin
nr = dfftp%nnr
ng_l = ngm
ALLOCATE ( vxcr_g ( nr, ns ) )
ALLOCATE ( vxc0_g ( ns ) )
DO is = 1, ns
vxc0_g ( is ) = ( 0.0D0, 0.0D0 )
ENDDO
vxcr_g ( :, : ) = 0.0D0
IF ( vxc_zero_rho_core ) THEN
rho_core ( : ) = 0.0D0
rhog_core ( : ) = ( 0.0D0, 0.0D0 )
ENDIF
CALL v_xc ( rho, rho_core, rhog_core, etxc, vtxc, vxcr_g )
DO is = 1, ns
DO ir = 1, nr
psic ( ir ) = CMPLX ( vxcr_g ( ir, is ), 0.0D0 )
ENDDO
CALL fwfft ( 'Dense', psic, dfftp )
DO ig = 1, ng_l
IF ( mill ( 1, ig ) .EQ. 0 .AND. mill ( 2, ig ) .EQ. 0 .AND. &
mill ( 3, ig ) .EQ. 0 ) vxc0_g ( is ) = psic ( nl ( ig ) )
ENDDO
ENDDO
CALL mp_sum ( vxc0_g, intra_pool_comm )
DO is = 1, ns
vxc0_g ( is ) = vxc0_g ( is ) * CMPLX ( RYTOEV, 0.0D0 )
ENDDO
IF ( ionode ) THEN
OPEN (unit = unit, file = TRIM (output_file_name), &
form = 'formatted', status = 'replace')
WRITE ( unit, 101 )
DO is = 1, ns
WRITE ( unit, 102 ) is, vxc0_g ( is )
ENDDO
WRITE ( unit, 103 )
CLOSE (unit = unit, status = 'keep')
ENDIF
DEALLOCATE ( vxcr_g )
DEALLOCATE ( vxc0_g )
RETURN
101 FORMAT ( /, 5X, "--------------------------------------------", &
/, 5X, "spin Re Vxc(G=0) [eV] Im Vxc(G=0) [eV]", &
/, 5X, "--------------------------------------------" )
102 FORMAT ( 5X, I1, 3X, 2F20.15 )
103 FORMAT ( 5X, "--------------------------------------------", / )
END SUBROUTINE write_vxc0
!-------------------------------------------------------------------------------
SUBROUTINE write_vxc_r (output_file_name, diag_nmin, diag_nmax, &
offdiag_nmin, offdiag_nmax, vxc_zero_rho_core)
USE kinds, ONLY : DP
USE constants, ONLY : rytoev
USE cell_base, ONLY : tpiba2, at, bg
USE ener, ONLY : etxc, vtxc
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : invfft
USE gvect, ONLY : ngm, g, nl
USE io_files, ONLY : nwordwfc, iunwfc
USE io_global, ONLY : ionode
USE klist, ONLY : xk, nkstot
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : kunit, my_pool_id, intra_pool_comm, &
inter_pool_comm, npool
USE scf, ONLY : rho, rho_core, rhog_core
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : npw, nbnd, igk, g2kin, ecutwfc
IMPLICIT NONE
character (len = 256), intent (in) :: output_file_name
integer, intent (inout) :: diag_nmin
integer, intent (inout) :: diag_nmax
integer, intent (inout) :: offdiag_nmin
integer, intent (inout) :: offdiag_nmax
logical, intent (in) :: vxc_zero_rho_core
integer :: ik, is, ib, ig, ir, unit, nkbl, nkl, nkr, iks, ike, &
ndiag, noffdiag, ib2
real (DP) :: dummyr
complex (DP) :: dummyc
real (DP), allocatable :: mtxeld (:, :)
complex (DP), allocatable :: mtxelo (:, :, :)
real (DP), allocatable :: vxcr (:, :)
complex (DP), allocatable :: psic2 (:)
if(diag_nmin > diag_nmax) then
call errore ( 'write_vxc_r', 'diag_nmin > diag_nmax', diag_nmin )
endif
IF (diag_nmin .LT. 1) diag_nmin = 1
IF (diag_nmax .GT. nbnd) then
write(0,'(a,i6)') 'WARNING: resetting diag_nmax to max number of bands', nbnd
diag_nmax = nbnd
ENDIF
ndiag = MAX (diag_nmax - diag_nmin + 1, 0)
if(offdiag_nmin > offdiag_nmax) then
call errore ( 'write_vxc_r', 'offdiag_nmin > offdiag_nmax', offdiag_nmin )
endif
IF (offdiag_nmin .LT. 1) offdiag_nmin = 1
IF (offdiag_nmax .GT. nbnd) then
write(0,'(a,i6)') 'WARNING: resetting offdiag_nmax to max number of bands', nbnd
offdiag_nmax = nbnd
ENDIF
noffdiag = MAX (offdiag_nmax - offdiag_nmin + 1, 0)
IF (ndiag .EQ. 0 .AND. noffdiag .EQ. 0) RETURN
unit = 4
nkbl = nkstot / kunit
nkl = kunit * (nkbl / npool)
nkr = (nkstot - nkl * npool) / kunit
IF (my_pool_id .LT. nkr) nkl = nkl + kunit
iks = nkl * my_pool_id + 1
IF (my_pool_id .GE. nkr) iks = iks + nkr * kunit
ike = iks + nkl - 1
IF (ndiag .GT. 0) THEN
ALLOCATE (mtxeld (ndiag, nkstot))
mtxeld (:, :) = 0.0D0
ENDIF
IF (noffdiag .GT. 0) THEN
ALLOCATE (mtxelo (noffdiag, noffdiag, nkstot))
mtxelo (:, :, :) = (0.0D0, 0.0D0)
ENDIF
ALLOCATE (vxcr (dfftp%nnr, nspin))
IF (noffdiag .GT. 0) ALLOCATE (psic2 (dfftp%nnr))
vxcr (:, :) = 0.0D0
IF ( vxc_zero_rho_core ) THEN
rho_core ( : ) = 0.0D0
rhog_core ( : ) = ( 0.0D0, 0.0D0 )
ENDIF
CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
DO ik = iks, ike
CALL gk_sort (xk (1, ik - iks + 1), ngm, g, ecutwfc &
/ tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik - iks + 1, -1)
IF (ndiag .GT. 0) THEN
DO ib = diag_nmin, diag_nmax
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (nl (igk (ig))) = evc (ig, ib)
ENDDO
CALL invfft ('Dense', psic, dfftp)
dummyr = 0.0D0
DO ir = 1, dfftp%nnr
dummyr = dummyr + vxcr (ir, isk (ik)) &
* (dble (psic (ir)) **2 + aimag (psic (ir)) **2)
ENDDO
dummyr = dummyr * rytoev / dble (dfftp%nr1x * dfftp%nr2x * dfftp%nr3x)
CALL mp_sum (dummyr, intra_pool_comm)
mtxeld (ib - diag_nmin + 1, ik) = dummyr
ENDDO
ENDIF
IF (noffdiag .GT. 0) THEN
DO ib = offdiag_nmin, offdiag_nmax
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (nl (igk (ig))) = evc (ig, ib)
ENDDO
CALL invfft ('Dense', psic, dfftp)
DO ib2 = offdiag_nmin, offdiag_nmax
psic2 (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic2 (nl (igk (ig))) = evc (ig, ib2)
ENDDO
CALL invfft ('Dense', psic2, dfftp)
dummyc = (0.0D0, 0.0D0)
DO ir = 1, dfftp%nnr
dummyc = dummyc + CMPLX (vxcr (ir, isk (ik)), 0.0D0) &
* conjg (psic2 (ir)) * psic (ir)
ENDDO
dummyc = dummyc &
* CMPLX (rytoev / dble (dfftp%nr1x * dfftp%nr2x * dfftp%nr3x), 0.0D0)
CALL mp_sum (dummyc, intra_pool_comm)
mtxelo (ib2 - offdiag_nmin + 1, ib - offdiag_nmin &
+ 1, ik) = dummyc
ENDDO
ENDDO
ENDIF
ENDDO
DEALLOCATE (vxcr)
IF (noffdiag .GT. 0) DEALLOCATE (psic2)
IF (ndiag .GT. 0) CALL mp_sum (mtxeld, inter_pool_comm)
IF (noffdiag .GT. 0) CALL mp_sum (mtxelo, inter_pool_comm)
CALL cryst_to_cart (nkstot, xk, at, -1)
IF (ionode) THEN
OPEN (unit = unit, file = TRIM (output_file_name), &
form = 'formatted', status = 'replace')
DO ik = 1, nkstot / nspin
WRITE (unit, 101) xk(:, ik), nspin * ndiag, &
nspin * noffdiag **2
DO is = 1, nspin
IF (ndiag .GT. 0) THEN
DO ib = diag_nmin, diag_nmax
WRITE (unit, 102) is, ib, mtxeld &
(ib - diag_nmin + 1, ik + (is - 1) * nkstot / nspin), &
0.0D0
ENDDO
ENDIF
IF (noffdiag .GT. 0) THEN
DO ib = offdiag_nmin, offdiag_nmax
DO ib2 = offdiag_nmin, offdiag_nmax
WRITE (unit, 103) is, ib2, ib, mtxelo &
(ib2 - offdiag_nmin + 1, ib - offdiag_nmin + 1, &
ik + (is - 1) * nkstot / nspin)
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
CLOSE (unit = unit, status = 'keep')
ENDIF
CALL cryst_to_cart (nkstot, xk, bg, 1)
IF (ndiag .GT. 0) DEALLOCATE (mtxeld)
IF (noffdiag .GT. 0) DEALLOCATE (mtxelo)
RETURN
101 FORMAT (3F13.9, 2I8)
102 FORMAT (2I8, 2F15.9)
103 FORMAT (3I8, 2F15.9)
END SUBROUTINE write_vxc_r
!-------------------------------------------------------------------------------
SUBROUTINE write_vxc_g (output_file_name, diag_nmin, diag_nmax, &
offdiag_nmin, offdiag_nmax, vxc_zero_rho_core)
USE constants, ONLY : rytoev
USE cell_base, ONLY : tpiba2, at, bg
USE ener, ONLY : etxc, vtxc
USE exx, ONLY : vexx
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft, invfft
USE funct, ONLY : exx_is_active
USE gvect, ONLY : ngm, g, nl
USE io_files, ONLY : nwordwfc, iunwfc
USE io_global, ONLY : ionode
USE kinds, ONLY : DP
USE klist, ONLY : xk, nkstot
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : kunit, my_pool_id, intra_pool_comm, &
inter_pool_comm, npool
USE scf, ONLY : rho, rho_core, rhog_core
USE wavefunctions_module, ONLY : evc, psic
USE wvfct, ONLY : npwx, npw, nbnd, igk, g2kin, ecutwfc
IMPLICIT NONE
character (len = 256), intent (in) :: output_file_name
integer, intent (inout) :: diag_nmin
integer, intent (inout) :: diag_nmax
integer, intent (inout) :: offdiag_nmin
integer, intent (inout) :: offdiag_nmax
logical, intent (in) :: vxc_zero_rho_core
integer :: ik, is, ib, ig, ir, unit, nkbl, nkl, nkr, iks, ike, &
ndiag, noffdiag, ib2
complex (DP) :: dummy
complex (DP), allocatable :: mtxeld (:, :)
complex (DP), allocatable :: mtxelo (:, :, :)
real (DP), allocatable :: vxcr (:, :)
complex (DP), allocatable :: psic2 (:)
complex (DP), allocatable :: hpsi (:)
if(diag_nmin > diag_nmax) then
call errore ( 'write_vxc_g', 'diag_nmin > diag_nmax', diag_nmin )
endif
IF (diag_nmin .LT. 1) diag_nmin = 1
IF (diag_nmax .GT. nbnd) then
write(0,'(a,i6)') 'WARNING: resetting diag_nmax to max number of bands', nbnd
diag_nmax = nbnd
ENDIF
ndiag = MAX (diag_nmax - diag_nmin + 1, 0)
if(offdiag_nmin > offdiag_nmax) then
call errore ( 'write_vxc_g', 'offdiag_nmin > offdiag_nmax', offdiag_nmin )
endif
IF (offdiag_nmin .LT. 1) offdiag_nmin = 1
IF (offdiag_nmax .GT. nbnd) then
write(0,'(a,i6)') 'WARNING: resetting offdiag_nmax to max number of bands', nbnd
offdiag_nmax = nbnd
ENDIF
noffdiag = MAX (offdiag_nmax - offdiag_nmin + 1, 0)
IF (ndiag .EQ. 0 .AND. noffdiag .EQ. 0) RETURN
unit = 4
nkbl = nkstot / kunit
nkl = kunit * (nkbl / npool)
nkr = (nkstot - nkl * npool) / kunit
IF (my_pool_id .LT. nkr) nkl = nkl + kunit
iks = nkl * my_pool_id + 1
IF (my_pool_id .GE. nkr) iks = iks + nkr * kunit
ike = iks + nkl - 1
IF (ndiag .GT. 0) THEN
ALLOCATE (mtxeld (ndiag, nkstot))
mtxeld (:, :) = (0.0D0, 0.0D0)
ENDIF
IF (noffdiag .GT. 0) THEN
ALLOCATE (mtxelo (noffdiag, noffdiag, nkstot))
mtxelo (:, :, :) = (0.0D0, 0.0D0)
ENDIF
ALLOCATE (vxcr (dfftp%nnr, nspin))
IF (noffdiag .GT. 0) ALLOCATE (psic2 (dfftp%nnr))
ALLOCATE (hpsi (dfftp%nnr))
vxcr (:, :) = 0.0D0
IF ( vxc_zero_rho_core ) THEN
rho_core ( : ) = 0.0D0
rhog_core ( : ) = ( 0.0D0, 0.0D0 )
ENDIF
CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxcr)
DO ik = iks, ike
CALL gk_sort (xk (1, ik - iks + 1), ngm, g, ecutwfc &
/ tpiba2, npw, igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik - iks + 1, -1)
IF (ndiag .GT. 0) THEN
DO ib = diag_nmin, diag_nmax
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (nl (igk (ig))) = evc (ig, ib)
ENDDO
CALL invfft ('Dense', psic, dfftp)
DO ir = 1, dfftp%nnr
psic (ir) = psic (ir) * vxcr (ir, isk (ik))
ENDDO
CALL fwfft ('Dense', psic, dfftp)
hpsi (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
hpsi (ig) = psic (nl (igk (ig)))
ENDDO
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (ig) = evc (ig, ib)
ENDDO
IF (exx_is_active ()) CALL vexx (npwx, npw, 1, &
psic, hpsi)
dummy = (0.0D0, 0.0D0)
DO ig = 1, npw
dummy = dummy + conjg (psic (ig)) * hpsi (ig)
ENDDO
dummy = dummy * CMPLX (rytoev, 0.0D0)
CALL mp_sum (dummy, intra_pool_comm)
mtxeld (ib - diag_nmin + 1, ik) = dummy
ENDDO
ENDIF
IF (noffdiag .GT. 0) THEN
DO ib = offdiag_nmin, offdiag_nmax
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (nl (igk (ig))) = evc (ig, ib)
ENDDO
CALL invfft ('Dense', psic, dfftp)
DO ir = 1, dfftp%nnr
psic (ir) = psic (ir) * vxcr (ir, isk (ik))
ENDDO
CALL fwfft ('Dense', psic, dfftp)
hpsi (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
hpsi (ig) = psic (nl (igk (ig)))
ENDDO
psic (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic (ig) = evc (ig, ib)
ENDDO
IF (exx_is_active ()) CALL vexx (npwx, npw, 1, &
psic, hpsi)
DO ib2 = offdiag_nmin, offdiag_nmax
psic2 (:) = (0.0D0, 0.0D0)
DO ig = 1, npw
psic2 (ig) = evc (ig, ib2)
ENDDO
dummy = (0.0D0, 0.0D0)
DO ig = 1, npw
dummy = dummy + conjg (psic2 (ig)) * hpsi (ig)
ENDDO
dummy = dummy * CMPLX (rytoev, 0.0D0)
CALL mp_sum (dummy, intra_pool_comm)
mtxelo (ib2 - offdiag_nmin + 1, ib - offdiag_nmin &
+ 1, ik) = dummy
ENDDO
ENDDO
ENDIF
ENDDO
DEALLOCATE (vxcr)
IF (noffdiag .GT. 0) DEALLOCATE (psic2)
DEALLOCATE (hpsi)
IF (ndiag .GT. 0) CALL mp_sum (mtxeld, inter_pool_comm)
IF (noffdiag .GT. 0) CALL mp_sum (mtxelo, inter_pool_comm)
CALL cryst_to_cart (nkstot, xk, at, -1)
IF (ionode) THEN
OPEN (unit = unit, file = TRIM (output_file_name), &
form = 'formatted', status = 'replace')
DO ik = 1, nkstot / nspin
WRITE (unit, 101) xk(:, ik), nspin * ndiag, &
nspin * noffdiag **2
DO is = 1, nspin
IF (ndiag .GT. 0) THEN
DO ib = diag_nmin, diag_nmax
WRITE (unit, 102) is, ib, mtxeld &
(ib - diag_nmin + 1, ik + (is - 1) * nkstot / nspin)
ENDDO
ENDIF
IF (noffdiag .GT. 0) THEN
DO ib = offdiag_nmin, offdiag_nmax
DO ib2 = offdiag_nmin, offdiag_nmax
WRITE (unit, 103) is, ib2, ib, mtxelo &
(ib2 - offdiag_nmin + 1, ib - offdiag_nmin + 1, &
ik + (is - 1) * nkstot / nspin)
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
CLOSE (unit = unit, status = 'keep')
ENDIF
CALL cryst_to_cart (nkstot, xk, bg, 1)
IF (ndiag .GT. 0) DEALLOCATE (mtxeld)
IF (noffdiag .GT. 0) DEALLOCATE (mtxelo)
RETURN
101 FORMAT (3F13.9, 2I8)
102 FORMAT (2I8, 2F15.9)
103 FORMAT (3I8, 2F15.9)
END SUBROUTINE write_vxc_g
!-------------------------------------------------------------------------------
SUBROUTINE write_vscg ( output_file_name, real_or_complex, symm_type )
USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg, ibrav
USE constants, ONLY : pi, tpi, eps6
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY : ngm, ngm_g, ig_l2g, nl, mill, ecutrho
USE io_global, ONLY : ionode
USE ions_base, ONLY : nat, atm, ityp, tau
USE kinds, ONLY : DP
USE lsda_mod, ONLY : nspin
USE mp, ONLY : mp_sum
USE mp_pools, ONLY : intra_pool_comm
USE scf, ONLY : vltot, v
USE symm_base, ONLY : s, ftau, nsym
USE wavefunctions_module, ONLY : psic
IMPLICIT NONE
character ( len = 256 ), intent (in) :: output_file_name
integer, intent (in) :: real_or_complex
character ( len = 9 ), intent (in) :: symm_type
character :: cdate*9, ctime*9, sdate*32, stime*32, stitle*32
integer :: unit, id, is, ir, ig, i, j, k, ierr
integer :: nd, ns, nr, ng_l, ng_g
integer :: ntran, cell_symmetry, nrecord
real (DP) :: alat2, recvol, dr1, t1 ( 3 ), t2 ( 3 )
real (DP) :: r1 ( 3, 3 ), r2 ( 3, 3 ), adot ( 3, 3 )
real (DP) :: bdot ( 3, 3 ), translation ( 3, 48 )
integer, allocatable :: g_g ( :, : )
real (DP), allocatable :: vscr_g ( :, : )
complex (DP), allocatable :: vscg_g ( :, : )
INTEGER, EXTERNAL :: atomic_number
CALL date_and_tim ( cdate, ctime )
WRITE ( sdate, '(A2,"-",A3,"-",A4,21X)' ) cdate(1:2), cdate(3:5), cdate(6:9)
WRITE ( stime, '(A8,24X)' ) ctime(1:8)
! this is supposed to be VSC-Real/Complex but BGW wfn_rho_vxc IO
! does not recognize VSC header so we are using VXC instead
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( stitle, '("VXC-Real",24X)' )
ELSE
WRITE ( stitle, '("VXC-Complex",21X)' )
ENDIF
unit = 4
nrecord = 1
nd = 3
ns = nspin
nr = dfftp%nnr
ng_l = ngm
ng_g = ngm_g
ierr = 0
IF ( ibrav .EQ. 0 ) THEN
IF ( TRIM ( symm_type ) .EQ. 'cubic' ) THEN
cell_symmetry = 0
ELSEIF ( TRIM ( symm_type ) .EQ. 'hexagonal' ) THEN
cell_symmetry = 1
ELSE
ierr = 1
ENDIF
ELSEIF ( abs ( ibrav ) .GE. 1 .AND. abs ( ibrav ) .LE. 3 ) THEN
cell_symmetry = 0
ELSEIF ( abs ( ibrav ) .GE. 4 .AND. abs ( ibrav ) .LE. 5 ) THEN
cell_symmetry = 1
ELSEIF ( abs ( ibrav ) .GE. 6 .AND. abs ( ibrav ) .LE. 14 ) THEN
cell_symmetry = 0
ELSE
ierr = 1
ENDIF
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_vscg', 'cell_symmetry', ierr )
ntran = nsym
DO i = 1, ntran
DO j = 1, nd
DO k = 1, nd
r1 ( k, j ) = dble ( s ( k, j, i ) )
ENDDO
ENDDO
CALL invmat ( 3, r1, r2, dr1 )
t1 ( 1 ) = dble ( ftau ( 1, i ) ) / dble ( dfftp%nr1 )
t1 ( 2 ) = dble ( ftau ( 2, i ) ) / dble ( dfftp%nr2 )
t1 ( 3 ) = dble ( ftau ( 3, i ) ) / dble ( dfftp%nr3 )
DO j = 1, nd
t2 ( j ) = 0.0D0
DO k = 1, nd
t2 ( j ) = t2 ( j ) + r2 ( k, j ) * t1 ( k )
ENDDO
IF ( t2 ( j ) .GE. eps6 + 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) + 0.5D0 ) )
IF ( t2 ( j ) .LT. eps6 - 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) - 0.5D0 ) )
ENDDO
DO j = 1, nd
translation ( j, i ) = t2 ( j ) * tpi
ENDDO
ENDDO
CALL check_inversion ( real_or_complex, nsym, s, nspin, .true., .true., translation )
alat2 = alat ** 2
recvol = 8.0D0 * pi**3 / omega
DO i = 1, nd
DO j = 1, nd
adot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
adot ( j, i ) = adot ( j, i ) + &
at ( k, j ) * at ( k, i ) * alat2
ENDDO
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
bdot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
bdot ( j, i ) = bdot ( j, i ) + &
bg ( k, j ) * bg ( k, i ) * tpiba2
ENDDO
ENDDO
ENDDO
ALLOCATE ( g_g ( nd, ng_g ) )
ALLOCATE ( vscr_g ( ng_g, ns ) )
ALLOCATE ( vscg_g ( ng_g, ns ) )
DO ig = 1, ng_g
DO id = 1, nd
g_g ( id, ig ) = 0
ENDDO
ENDDO
DO is = 1, ns
DO ig = 1, ng_g
vscg_g ( ig, is ) = ( 0.0D0, 0.0D0 )
ENDDO
ENDDO
DO ig = 1, ng_l
g_g ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
g_g ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
g_g ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
vscr_g ( :, : ) = 0.0D0
DO is = 1, ns
DO ir = 1, nr
psic ( ir ) = CMPLX ( v%of_r ( ir, is ) + vltot ( ir ), 0.0D0 )
ENDDO
CALL fwfft ( 'Dense', psic, dfftp )
DO ig = 1, ng_l
vscg_g ( ig_l2g ( ig ), is ) = psic ( nl ( ig ) )
ENDDO
ENDDO
CALL mp_sum ( g_g, intra_pool_comm )
CALL mp_sum ( vscg_g, intra_pool_comm )
IF ( ionode ) THEN
OPEN ( unit = unit, file = TRIM ( output_file_name ), &
form = 'unformatted', status = 'replace' )
WRITE ( unit ) stitle, sdate, stime
WRITE ( unit ) ns, ng_g, ntran, cell_symmetry, nat, ecutrho
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3
WRITE ( unit ) omega, alat, ( ( at ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( adot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) recvol, tpiba, ( ( bg ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( bdot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) ( ( ( s ( k, j, i ), k = 1, nd ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( translation ( j, i ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( tau ( j, i ), j = 1, nd ), atomic_number ( atm ( ityp ( i ) ) ), i = 1, nat )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
WRITE ( unit ) ( ( g_g ( id, ig ), id = 1, nd ), ig = 1, ng_g )
WRITE ( unit ) nrecord
WRITE ( unit ) ng_g
IF ( real_or_complex .EQ. 1 ) THEN
WRITE ( unit ) ( ( dble ( vscg_g ( ig, is ) ), &
ig = 1, ng_g ), is = 1, ns )
ELSE
WRITE ( unit ) ( ( vscg_g ( ig, is ), &
ig = 1, ng_g ), is = 1, ns )
ENDIF
CLOSE ( unit = unit, status = 'keep' )
ENDIF
DEALLOCATE ( vscg_g )
DEALLOCATE ( vscr_g )
DEALLOCATE ( g_g )
RETURN
END SUBROUTINE write_vscg
!-------------------------------------------------------------------------------
SUBROUTINE write_vkbg (output_file_name, symm_type, wfng_kgrid, &
wfng_nk1, wfng_nk2, wfng_nk3, wfng_dk1, wfng_dk2, wfng_dk3)
USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg, ibrav
USE constants, ONLY : pi, tpi, eps6
USE fft_base, ONLY : dfftp
USE gvect, ONLY : ngm, ngm_g, ig_l2g, g, mill, ecutrho
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat, atm, ityp, tau, nsp
USE kinds, ONLY : DP
USE klist, ONLY : xk, wk, ngk, nks, nkstot
USE lsda_mod, ONLY : nspin, isk
USE mp, ONLY : mp_sum, mp_max, mp_get, mp_barrier
USE mp_world, ONLY : mpime, nproc, world_comm
USE mp_pools, ONLY : kunit, me_pool, root_pool, my_pool_id, npool, &
nproc_pool, intra_pool_comm
USE mp_wave, ONLY : mergewf
USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3
USE symm_base, ONLY : s, ftau, nsym
USE uspp, ONLY : nkb, vkb, deeq
USE uspp_param, ONLY : nhm, nh
USE wvfct, ONLY : npwx, npw, g2kin, ecutwfc
IMPLICIT NONE
character (len = 256), intent (in) :: output_file_name
character ( len = 9 ), intent (in) :: symm_type
logical, intent (in) :: wfng_kgrid
integer, intent (in) :: wfng_nk1
integer, intent (in) :: wfng_nk2
integer, intent (in) :: wfng_nk3
real (DP), intent (in) :: wfng_dk1
real (DP), intent (in) :: wfng_dk2
real (DP), intent (in) :: wfng_dk3
character :: cdate*9, ctime*9, sdate*32, stime*32, stitle*32
integer :: i, j, k, ierr, ik, is, ig, ikb, iat, isp, ih, jh, &
unit, nkbl, nkl, nkr, iks, ike, npw_g, npwx_g, ngg, ipsour, &
igwx, local_pw, id, nd, ntran, cell_symmetry, nrecord
real (DP) :: alat2, recvol, dr1, t1 ( 3 ), t2 ( 3 )
real (DP) :: r1 ( 3, 3 ), r2 ( 3, 3 ), adot ( 3, 3 )
real (DP) :: bdot ( 3, 3 ), translation ( 3, 48 )
integer, allocatable :: kmap ( : )
integer, allocatable :: smap ( : )
integer, allocatable :: gvec ( :, : )
integer, allocatable :: ngk_g ( : )
integer, allocatable :: igk_l2g ( :, : )
integer, allocatable :: itmp ( : )
integer, allocatable :: igwk ( : )
integer, allocatable :: igwf_l2g ( : )
integer, allocatable :: ipmask ( : )
complex (DP), allocatable :: vkb_g ( : )
INTEGER, EXTERNAL :: atomic_number
IF ( nkb == 0 ) RETURN
CALL date_and_tim ( cdate, ctime )
WRITE ( sdate, '(A2,"-",A3,"-",A4,21X)' ) cdate(1:2), cdate(3:5), cdate(6:9)
WRITE ( stime, '(A8,24X)' ) ctime(1:8)
! BGW wfn_rho_vxc IO does not recognize VKB header so this file
! is read directly by SAPO code in BerkeleyGW
WRITE ( stitle, '("VKB-Complex",21X)' )
unit = 4
nrecord = 1
nd = 3
nkbl = nkstot / kunit
nkl = kunit * ( nkbl / npool )
nkr = ( nkstot - nkl * npool ) / kunit
IF ( my_pool_id .LT. nkr ) nkl = nkl + kunit
iks = nkl * my_pool_id + 1
IF ( my_pool_id .GE. nkr ) iks = iks + nkr * kunit
ike = iks + nkl - 1
ierr = 0
IF ( ibrav .EQ. 0 ) THEN
IF ( TRIM ( symm_type ) .EQ. 'cubic' ) THEN
cell_symmetry = 0
ELSEIF ( TRIM ( symm_type ) .EQ. 'hexagonal' ) THEN
cell_symmetry = 1
ELSE
ierr = 1
ENDIF
ELSEIF ( abs ( ibrav ) .GE. 1 .AND. abs ( ibrav ) .LE. 3 ) THEN
cell_symmetry = 0
ELSEIF ( abs ( ibrav ) .GE. 4 .AND. abs ( ibrav ) .LE. 5 ) THEN
cell_symmetry = 1
ELSEIF ( abs ( ibrav ) .GE. 6 .AND. abs ( ibrav ) .LE. 14 ) THEN
cell_symmetry = 0
ELSE
ierr = 1
ENDIF
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_vkbg', 'cell_symmetry', ierr )
ntran = nsym
DO i = 1, ntran
DO j = 1, nd
DO k = 1, nd
r1 ( k, j ) = dble ( s ( k, j, i ) )
ENDDO
ENDDO
CALL invmat ( 3, r1, r2, dr1 )
t1 ( 1 ) = dble ( ftau ( 1, i ) ) / dble ( dfftp%nr1 )
t1 ( 2 ) = dble ( ftau ( 2, i ) ) / dble ( dfftp%nr2 )
t1 ( 3 ) = dble ( ftau ( 3, i ) ) / dble ( dfftp%nr3 )
DO j = 1, nd
t2 ( j ) = 0.0D0
DO k = 1, nd
t2 ( j ) = t2 ( j ) + r2 ( k, j ) * t1 ( k )
ENDDO
IF ( t2 ( j ) .GE. eps6 + 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) + 0.5D0 ) )
IF ( t2 ( j ) .LT. eps6 - 0.5D0 ) &
t2 ( j ) = t2 ( j ) - dble ( int ( t2 ( j ) - 0.5D0 ) )
ENDDO
DO j = 1, nd
translation ( j, i ) = t2 ( j ) * tpi
ENDDO
ENDDO
alat2 = alat ** 2
recvol = 8.0D0 * pi**3 / omega
DO i = 1, nd
DO j = 1, nd
adot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
adot ( j, i ) = adot ( j, i ) + &
at ( k, j ) * at ( k, i ) * alat2
ENDDO
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
bdot ( j, i ) = 0.0D0
ENDDO
ENDDO
DO i = 1, nd
DO j = 1, nd
DO k = 1, nd
bdot ( j, i ) = bdot ( j, i ) + &
bg ( k, j ) * bg ( k, i ) * tpiba2
ENDDO
ENDDO
ENDDO
ALLOCATE ( kmap ( nkstot ) )
ALLOCATE ( smap ( nkstot ) )
DO i = 1, nkstot
j = ( i - 1 ) / nspin
k = i - 1 - j * nspin
kmap ( i ) = j + k * ( nkstot / nspin ) + 1
smap ( i ) = k + 1
ENDDO
ierr = 0
DO i = 1, nkstot
ik = kmap ( i )
is = smap ( i )
IF ( ik .GE. iks .AND. ik .LE. ike .AND. is .NE. isk ( ik ) ) &
ierr = ierr + 1
ENDDO
CALL mp_max ( ierr, world_comm )
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_vkbg', 'smap', ierr )
ALLOCATE ( gvec ( 3, ngm_g ) )
gvec = 0
DO ig = 1, ngm
gvec ( 1, ig_l2g ( ig ) ) = mill ( 1, ig )
gvec ( 2, ig_l2g ( ig ) ) = mill ( 2, ig )
gvec ( 3, ig_l2g ( ig ) ) = mill ( 3, ig )
ENDDO
CALL mp_sum ( gvec, intra_pool_comm )
ALLOCATE ( ngk_g ( nkstot ) )
ALLOCATE ( igk_l2g ( npwx, nks ) )
ngk_g = 0
igk_l2g = 0
ALLOCATE ( itmp ( npwx ) )
DO ik = 1, nks
itmp = 0
npw = npwx
CALL gk_sort ( xk ( 1, ik + iks - 1 ), ngm, g, ecutwfc / tpiba2, &
npw, itmp ( 1 ), g2kin )
DO ig = 1, npw
igk_l2g ( ig, ik ) = ig_l2g ( itmp ( ig ) )
ENDDO
ngk ( ik ) = npw
ENDDO
DEALLOCATE ( itmp )
DO ik = 1, nks
ngk_g ( ik + iks - 1 ) = ngk ( ik )
ENDDO
CALL mp_sum ( ngk_g, world_comm )
npw_g = MAXVAL ( igk_l2g ( :, : ) )
CALL mp_max ( npw_g, world_comm )
npwx_g = MAXVAL ( ngk_g ( : ) )
CALL cryst_to_cart (nkstot, xk, at, -1)
IF (ionode) THEN
OPEN (unit = unit, file = TRIM (output_file_name), &
form = 'unformatted', status = 'replace')
WRITE ( unit ) stitle, sdate, stime
WRITE ( unit ) nspin, ngm_g, ntran, cell_symmetry, nat, ecutrho, &
nkstot / nspin, nsp, nkb, nhm, npwx_g, ecutwfc
IF ( wfng_kgrid ) THEN
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3, wfng_nk1, wfng_nk2, wfng_nk3, &
wfng_dk1, wfng_dk2, wfng_dk3
ELSE
WRITE ( unit ) dfftp%nr1, dfftp%nr2, dfftp%nr3, nk1, nk2, nk3, &
0.5D0 * dble ( k1 ), 0.5D0 * dble ( k2 ), 0.5D0 * dble ( k3 )
ENDIF
WRITE ( unit ) omega, alat, ( ( at ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( adot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) recvol, tpiba, ( ( bg ( j, i ), j = 1, nd ), i = 1, nd ), &
( ( bdot ( j, i ), j = 1, nd ), i = 1, nd )
WRITE ( unit ) ( ( ( s ( k, j, i ), k = 1, nd ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( translation ( j, i ), j = 1, nd ), i = 1, ntran )
WRITE ( unit ) ( ( tau ( j, i ), j = 1, nd ), atomic_number ( atm ( ityp ( i ) ) ), i = 1, nat )
WRITE ( unit ) ( ngk_g ( ik ), ik = 1, nkstot / nspin )
WRITE ( unit ) ( wk ( ik ) * dble ( nspin ) / 2.0D0, ik = 1, nkstot / nspin )
WRITE ( unit ) ( ( xk ( id, ik ), id = 1, nd ), ik = 1, nkstot / nspin )
WRITE ( unit ) ( ityp ( iat ), iat = 1, nat )
WRITE ( unit ) ( nh ( isp ), isp = 1, nsp )
WRITE ( unit ) ( ( ( ( deeq ( jh, ih, iat, is ), &
jh = 1, nhm ), ih = 1, nhm ), iat = 1, nat ), is = 1, nspin )
WRITE ( unit ) nrecord
WRITE ( unit ) ngm_g
WRITE ( unit ) ( ( gvec ( id, ig ), id = 1, nd ), ig = 1, ngm_g )
ENDIF
CALL cryst_to_cart (nkstot, xk, bg, 1)
ALLOCATE ( igwk ( npwx_g ) )
DO i = 1, nkstot
ik = kmap ( i )
is = smap ( i )
igwk = 0
ALLOCATE ( itmp ( npw_g ) )
itmp = 0
IF ( ik .GE. iks .AND. ik .LE. ike ) THEN
DO ig = 1, ngk ( ik - iks + 1 )
itmp ( igk_l2g ( ig, ik - iks + 1 ) ) = igk_l2g ( ig, ik - iks + 1 )
ENDDO
ENDIF
CALL mp_sum ( itmp, world_comm )
ngg = 0
DO ig = 1, npw_g
IF ( itmp ( ig ) .EQ. ig ) THEN
ngg = ngg + 1
igwk ( ngg ) = ig
ENDIF
ENDDO
DEALLOCATE ( itmp )
IF ( ionode ) THEN
IF ( is .EQ. 1 ) THEN
WRITE ( unit ) nrecord
WRITE ( unit ) ngk_g ( ik )
WRITE ( unit ) ( ( gvec ( j, igwk ( ig ) ), j = 1, 3 ), &
ig = 1, ngk_g ( ik ) )
ENDIF
ENDIF
local_pw = 0
IF ( ik .GE. iks .AND. ik .LE. ike ) THEN
ALLOCATE ( itmp ( npwx ) )
npw = npwx
CALL gk_sort ( xk ( 1, ik ), ngm, g, ecutwfc / tpiba2, &
npw, itmp ( 1 ), g2kin )
CALL init_us_2 ( npw, itmp, xk ( 1, ik ), vkb )
local_pw = ngk ( ik - iks + 1 )
DEALLOCATE ( itmp )
ENDIF
ALLOCATE ( igwf_l2g ( local_pw ) )
igwf_l2g = 0
DO ig = 1, local_pw
ngg = igk_l2g ( ig, ik - iks + 1 )
DO j = 1, ngk_g ( ik )
IF ( ngg .EQ. igwk ( j ) ) THEN
igwf_l2g ( ig ) = j
EXIT
ENDIF
ENDDO
ENDDO
ALLOCATE ( ipmask ( nproc ) )
ipmask = 0
ipsour = ionode_id
IF ( npool .GT. 1 ) THEN
IF ( ( ik .GE. iks ) .AND. ( ik .LE. ike ) ) THEN
IF ( me_pool .EQ. root_pool ) ipmask ( mpime + 1 ) = 1
ENDIF
CALL mp_sum ( ipmask, world_comm )
DO j = 1, nproc
IF ( ipmask ( j ) .EQ. 1 ) ipsour = j - 1
ENDDO
ENDIF
DEALLOCATE ( ipmask )
igwx = 0
ierr = 0
IF ( ik .GE. iks .AND. ik .LE. ike ) &
igwx = MAXVAL ( igwf_l2g ( 1 : local_pw ) )
CALL mp_max ( igwx, intra_pool_comm )
IF ( ipsour .NE. ionode_id ) &
CALL mp_get ( igwx, igwx, mpime, ionode_id, ipsour, 1, world_comm )
ierr = 0
IF ( ik .GE. iks .AND. ik .LE. ike .AND. igwx .NE. ngk_g ( ik ) ) &
ierr = 1
CALL mp_max ( ierr, world_comm )
IF ( ierr .GT. 0 ) &
CALL errore ( 'write_vkbg', 'igwx ngk_g', ierr )
ALLOCATE ( vkb_g ( MAX ( 1, igwx ) ) )
DO ikb = 1, nkb
vkb_g = ( 0.0D0, 0.0D0 )
IF ( npool .GT. 1 ) THEN
IF ( ( ik .GE. iks ) .AND. ( ik .LE. ike ) ) THEN
CALL mergewf ( vkb ( :, ikb ), vkb_g, local_pw, igwf_l2g, &
me_pool, nproc_pool, root_pool, intra_pool_comm )
ENDIF
IF ( ipsour .NE. ionode_id ) THEN
CALL mp_get ( vkb_g, vkb_g, mpime, ionode_id, ipsour, ikb, &
world_comm )
ENDIF
ELSE
CALL mergewf ( vkb ( :, ikb ), vkb_g, local_pw, igwf_l2g, &
mpime, nproc, ionode_id, world_comm )
ENDIF
IF ( ionode ) THEN
WRITE ( unit ) nrecord
WRITE ( unit ) igwx
WRITE ( unit ) ( vkb_g ( ig ), ig = 1, igwx )
ENDIF
ENDDO
DEALLOCATE ( vkb_g )
DEALLOCATE ( igwf_l2g )
ENDDO
IF ( ionode ) THEN
CLOSE ( unit = unit, status = 'keep' )
ENDIF
DEALLOCATE ( igwk )
DEALLOCATE ( igk_l2g )
DEALLOCATE ( ngk_g )
DEALLOCATE ( gvec )
DEALLOCATE ( smap )
DEALLOCATE ( kmap )
RETURN
END SUBROUTINE write_vkbg
!-------------------------------------------------------------------------------
subroutine check_inversion(real_or_complex, ntran, mtrx, nspin, warn, real_need_inv, tnp)
! check_inversion Originally By David A. Strubbe Last Modified 11/18/2013
! Check whether our choice of real/complex version is appropriate given the
! presence or absence of inversion symmetry.
USE constants, ONLY : eps6
USE io_global, ONLY : ionode
USE kinds, ONLY : DP
implicit none
integer, intent(in) :: real_or_complex
integer, intent(in) :: ntran
integer, intent(in) :: mtrx(3, 3, 48) !< symmetry operations matrices
integer, intent(in) :: nspin
logical, intent(in) :: warn !< set to false to suppress warnings, for converters
logical, intent(in) :: real_need_inv !< use for generating routines to block real without inversion
!! this is not always true so that it is possible to run real without using symmetries
real(DP), intent(in) :: tnp(3, 48) !< fractional translations.
!! optional only to avoid changing external interface for library.
integer :: invflag, isym, ii, jj, itest
logical :: origin_inv
invflag = 0
origin_inv = .false.
do isym = 1, ntran
itest = 0
do ii = 1, 3
do jj = 1, 3
if(ii .eq. jj) then
itest = itest + (mtrx(ii, jj, isym) + 1)**2
else
itest = itest + mtrx(ii, jj, isym)**2
endif
enddo
enddo
if(itest .eq. 0) then
invflag = invflag + 1
!if(present(tnp)) then
if(sum(abs(tnp(1:3, isym))) < eps6) origin_inv = .true.
!else
! origin_inv = .true.
!endif
endif
enddo
if(invflag > 0 .and. .not. origin_inv) then
write(0, '(a)') "WARNING: Inversion symmetry is present only with a fractional translation."
write(0, '(a)') "Apply the translation so inversion is about the origin, to be able to use the real version."
endif
if(invflag .gt. 1) write(0, '(a)') "WARNING: More than one inversion symmetry operation is present."
! if(invflag > 0 .and. .not. present(tnp)) then
! write(0, '(a)') "WARNING: check_inversion did not receive fractional translations."
! write(0, '(a)') "Cannot confirm that inversion symmetry is about the origin for use of real version."
! endif
if(real_or_complex .eq. 2) then
if(origin_inv .and. warn .and. nspin == 1) then
if(ionode) &
write(0, '(a)') "WARNING: Inversion symmetry about the origin is present. The real version would be faster."
endif
else
if(.not. origin_inv) then
if(real_need_inv) then
call errore("check_inversion", "The real version cannot be used without inversion symmetry about the origin.", -1)
endif
if(ionode) then
write(0, '(a)') "WARNING: Inversion symmetry about the origin is absent in symmetries used to reduce k-grid."
write(0, '(a)') "Be sure inversion about the origin is still a spatial symmetry, or you must use complex version instead."
endif
endif
if(nspin > 1) then
call errore("check_inversion", "Real version may only be used for spin-unpolarized calculations.", nspin)
endif
endif
return
end subroutine check_inversion
!-------------------------------------------------------------------------------
END PROGRAM pw2bgw
espresso-5.1/PP/src/plotband.f90 0000644 0001750 0001750 00000047155 12341372773 014560 0 ustar mba mba !
! Copyright (C) 2001-2012 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
PROGRAM plotband
! reads data files produced by "bands.x", produces
! * data file ready for plotting with gnuplot, xmgr or the like
! * a postscript file that can be directly printed
! Important notice:
! - k-points processed by bands.x should be along a continuous path
! - no two consecutive k-points should be equal (i.e.: a k-point,
! e.g. 0,0,0, can appear more than once but not in sequence)
! If these rules are violated, unpredictable results may follow
IMPLICIT NONE
INTEGER, PARAMETER :: stdout=6
real, ALLOCATABLE :: e(:,:), k(:,:), e_in(:), kx(:)
real :: k1(3), k2(3), ps
real, ALLOCATABLE :: e_rap(:,:), k_rap(:,:)
INTEGER, ALLOCATABLE :: nbnd_rapk(:), rap(:,:)
INTEGER, ALLOCATABLE :: npoints(:)
INTEGER :: nks = 0, nbnd = 0, ios, nlines, n,i,j,ni,nf,nl
INTEGER :: nks_rap = 0, nbnd_rap = 0
LOGICAL, ALLOCATABLE :: high_symmetry(:), is_in_range(:), is_in_range_rap(:)
CHARACTER(len=256) :: filename, filename1
NAMELIST /plot/ nks, nbnd
NAMELIST /plot_rap/ nks_rap, nbnd_rap
INTEGER :: n_interp
real, ALLOCATABLE :: k_interp(:), e_interp(:), coef_interp(:,:)
real :: emin = 1.e10, emax =-1.e10, etic, eref, deltaE, Ef
INTEGER, PARAMETER :: max_lines=99
real :: mine, dxmod, dxmod_save
INTEGER :: point(max_lines+1), nrap(max_lines)
INTEGER :: ilines, irap, ibnd, ipoint, jnow
real, PARAMETER :: cm=28.453, xdim=15.0*cm, ydim=10.0*cm, &
x0=2.0*cm, y0=2.0*cm, eps=1.e-4
LOGICAL :: exist_rap
LOGICAL, ALLOCATABLE :: todo(:,:)
CHARACTER(LEN=6), EXTERNAL :: int_to_char
CALL get_file ( filename )
OPEN(unit=1,file=filename,form='formatted')
READ (1, plot, iostat=ios)
!
IF (nks <= 0 .or. nbnd <= 0 .or. ios /= 0) THEN
STOP 'Error reading file header'
ELSE
PRINT '("Reading ",i4," bands at ",i6," k-points")', nbnd, nks
ENDIF
filename1=trim(filename)//".rap"
exist_rap=.true.
OPEN(unit=21,file=filename1,form='formatted',status='old',err=100,iostat=ios)
100 IF (ios /= 0) THEN
exist_rap=.false.
ENDIF
IF (exist_rap) THEN
READ (21, plot_rap, iostat=ios)
IF (nks_rap/=nks.or.nbnd_rap/=nbnd.or.ios/=0) THEN
WRITE(6,'("file with representations not compatible with bands")')
exist_rap=.false.
ENDIF
ENDIF
!
ALLOCATE (e(nbnd,nks))
ALLOCATE (k(3,nks), e_in(nks), kx(nks), npoints(nks), high_symmetry(nks))
ALLOCATE (is_in_range(nbnd))
IF (exist_rap) THEN
ALLOCATE(nbnd_rapk(nks))
ALLOCATE(e_rap(nbnd,nks))
ALLOCATE(rap(nbnd,nks))
ALLOCATE(k_rap(3,nks))
ALLOCATE(todo(nbnd,2))
ALLOCATE (is_in_range_rap(nbnd))
ENDIF
high_symmetry=.false.
DO n=1,nks
READ(1,*,end=20,err=20) ( k(i,n), i=1,3 )
READ(1,*,end=20,err=20) (e(i,n),i=1,nbnd)
IF (exist_rap) THEN
READ(21,*,end=20,err=20) (k_rap(i,n),i=1,3), high_symmetry(n)
READ(21,*,end=20,err=20) (rap(i,n),i=1,nbnd)
IF (abs(k(1,n)-k_rap(1,n))+abs(k(2,n)-k_rap(2,n))+ &
abs(k(3,n)-k_rap(3,n)) > eps ) THEN
WRITE(stdout,'("Incompatible k points in rap file")')
DEALLOCATE(nbnd_rapk)
DEALLOCATE(e_rap)
DEALLOCATE(rap)
DEALLOCATE(k_rap)
DEALLOCATE(todo)
DEALLOCATE(is_in_range_rap)
CLOSE(unit=21)
exist_rap=.false.
ENDIF
ENDIF
ENDDO
CLOSE(unit=1)
IF (exist_rap) CLOSE(unit=21)
!
! Now find the high symmetry points in addition to those already identified
! in the representation file
!
DO n=1,nks
IF (n==1 .OR. n==nks) THEN
high_symmetry(n) = .true.
ELSE
k1(:) = k(:,n) - k(:,n-1)
k2(:) = k(:,n+1) - k(:,n)
ps = ( k1(1)*k2(1) + k1(2)*k2(2) + k1(3)*k2(3) ) / &
sqrt( k1(1)*k1(1) + k1(2)*k1(2) + k1(3)*k1(3) ) / &
sqrt( k2(1)*k2(1) + k2(2)*k2(2) + k2(3)*k2(3) )
high_symmetry(n) = (ABS(ps-1.d0) >1.0d-4).OR.high_symmetry(n)
!
! The gamma point is a high symmetry point
!
IF (k(1,n)**2+k(2,n)**2+k(3,n)**2 < 1.0d-9) high_symmetry(n)=.true.
!
! save the typical length of dk
!
IF (n==2) dxmod_save = sqrt( k1(1)**2 + k1(2)**2 + k1(3)**2)
ENDIF
ENDDO
kx(1) = 0.d0
DO n=2,nks
dxmod=sqrt ( (k(1,n)-k(1,n-1))**2 + &
(k(2,n)-k(2,n-1))**2 + &
(k(3,n)-k(3,n-1))**2 )
IF (dxmod > 5*dxmod_save) THEN
!
! A big jump in dxmod is a sign that the point k(:,n) and k(:,n-1)
! are quite distant and belong to two different lines. We put them on
! the same point in the graph
!
kx(n)=kx(n-1)
ELSEIF (dxmod > 1.d-5) THEN
!
! This is the usual case. The two points k(:,n) and k(:,n-1) are in the
! same path.
!
kx(n) = kx(n-1) + dxmod
dxmod_save = dxmod
ELSE
!
! This is the case in which dxmod is almost zero. The two points coincide
! in the graph, but we do not save dxmod.
!
kx(n) = kx(n-1) + dxmod
ENDIF
ENDDO
DO n=1,nks
DO i=1,nbnd
emin = min(emin, e(i,n))
emax = max(emax, e(i,n))
ENDDO
ENDDO
PRINT '("Range:",2f10.4,"eV Emin, Emax > ",$)', emin, emax
READ(5,*) emin, emax
!
! Since the minimum and miximum energies are given in input we can
! sign the bands that are completely outside this range.
!
is_in_range = .false.
DO i=1,nbnd
is_in_range(i) = any (e(i,1:nks) >= emin .and. e(i,1:nks) <= emax)
ENDDO
!
! Now we compute how many paths there are: nlines
! The first point of this path: point(iline)
! How many points are in each path: npoints(iline)
!
DO n=1,nks
IF (high_symmetry(n)) THEN
IF (n==1) THEN
!
! first point. Initialize the number of lines, and the number of point
! and say that this line start at the first point
!
nlines=1
npoints(1)=1
point(1)=1
ELSEIF (n==nks) THEN
!
! Last point. Here we save the last point of this line, but
! do not increase the number of lines
!
npoints(nlines) = npoints(nlines)+1
point(nlines+1)=n
ELSE
!
! Middle line. The current line has one more points, and there is a new
! line that has to be initialized. It has one point and its first point
! is the current k.
!
npoints(nlines) = npoints(nlines)+1
nlines=nlines+1
IF (nlines>max_lines) CALL errore('plotband','too many lines',1)
npoints(nlines) = 1
point(nlines)=n
ENDIF
IF (n==1) THEN
WRITE( stdout,'("high-symmetry point: ",3f7.4,&
&" x coordinate 0.0000")') (k(i,n),i=1,3)
ELSE
WRITE( stdout,'("high-symmetry point: ",3f7.4,&
&" x coordinate",f9.4)') (k(i,n),i=1,3), kx(n)
ENDIF
ELSE
!
! This k is not an high symmetry line so we just increase the number of
! points of this line.
!
npoints(nlines) = npoints(nlines)+1
ENDIF
ENDDO
!
PRINT '("output file (xmgr) > ",$)'
READ(5,'(a)', end=25, err=25) filename
IF (filename == ' ' ) THEN
PRINT '("skipping ...")'
GOTO 25
ENDIF
IF (.NOT.exist_rap) THEN
!
! Here the symmetry analysis has not been done. So simply save the bands
! on output. The odd one from left to right, the even one from right to
! left.
!
OPEN (unit=2,file=filename,form='formatted',status='unknown',&
iostat=ios)
! draw bands
DO i=1,nbnd
IF (is_in_range(i)) THEN
IF ( mod(i,2) /= 0) THEN
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=1,nks)
ELSE
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=nks,1,-1)
ENDIF
ENDIF
ENDDO
CLOSE (unit = 2)
ELSE
!
! In this case we write a diffent file for each line and for each
! representation. Each file contains the bands of that representation.
! The file is called filename.#line.#rap
!
! First determine for each line how many representations are there
! in each line
!
DO ilines=1,nlines
nrap(ilines)=0
DO ipoint=1,npoints(ilines)-2
n=point(ilines) + ipoint
DO ibnd=1,nbnd
nrap(ilines)=max(nrap(ilines),rap(ibnd,n))
ENDDO
ENDDO
IF (nrap(ilines) > 12) CALL errore("plotband",&
"Too many representations",1)
ENDDO
!
! Then, for each line and for each representation along that line
!
DO ilines=1,nlines
IF (nrap(ilines)==0) THEN
!
! Along this line the symmetry decomposition has not been done.
! Plot all the bands as in the standard case
!
filename1=TRIM(filename) // "." // TRIM(int_to_char(ilines))
OPEN (unit=2,file=filename1,form='formatted',status='unknown',&
iostat=ios)
! draw bands
DO i=1,nbnd
IF (is_in_range(i)) THEN
IF ( mod(i,2) /= 0) THEN
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=point(ilines),&
point(ilines+1))
ELSE
WRITE (2,'(2f10.4)') (kx(n), e(i,n),n=point(ilines+1), &
point(ilines),-1 )
ENDIF
ENDIF
ENDDO
CLOSE (unit = 2)
ENDIF
todo=.true.
DO irap=1, nrap(ilines)
!
! open a file
!
filename1=TRIM(filename) // "." // TRIM(int_to_char(ilines)) &
// "." // TRIM(int_to_char(irap))
OPEN (unit=2,file=filename1,form='formatted',status='unknown',&
iostat=ios)
IF (ios /= 0) CALL errore("plotband","opening file" &
//TRIM(filename1),1)
! For each k point along this line selects only the bands which belong
! to the irap representation
nbnd_rapk=100000
DO n=point(ilines)+1, point(ilines+1)-1
nbnd_rapk(n)=0
DO i=1,nbnd
IF (rap(i,n)==irap) THEN
nbnd_rapk(n) = nbnd_rapk(n) + 1
e_rap(nbnd_rapk(n),n)=e(i,n)
ENDIF
ENDDO
ENDDO
!
! on the two high symmetry points the representation is different. So for each
! band choose the closest eigenvalue available.
!
DO i=1,nbnd_rapk(point(ilines)+1)
mine=1.e8
DO j=1,nbnd
IF (abs(e_rap(i,point(ilines)+1)-e(j,point(ilines)))