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Sherman-Morrison/tests/qmckl_test_fortran/update_cycle_13.dat
Francois Coppens 71e7fcc1b3 Added test that uses SMW kernes in QMCkl from Fortran.
2021-09-21 12:30:43 +02:00

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#START_PACKET
#CYCLE_ID: 13
#SLATER_MATRIX_DIM: 21
#NUPDATES: 3
#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(13,06) 0.116816693916917E-01 0.982709046226804E+02
(13,07) 0.839531794190407E-01 0.183794147361240E+01
(13,08) -0.290049593895674E-01 -0.211184933123850E+01
(13,09) -0.165680781006813E+00 -0.341701670805002E+01
(13,10) -0.581433475017548E-01 -0.617525955449609E+00
(13,11) 0.208601281046867E+00 -0.107290136247085E+01
(13,12) 0.179246842861176E+00 0.576311903496641E+01
(13,13) -0.210931494832039E+00 0.348525089218890E+01
(13,14) 0.144276302307844E-01 -0.182340900435565E+01
(13,15) 0.231533348560333E+00 -0.196481152900671E+01
(13,16) -0.211453773081303E-01 0.515398790870046E+01
(13,17) 0.206030920147896E+00 0.612830413789551E+01
(13,18) 0.661853179335594E-01 -0.330426561798086E+01
(13,19) 0.334390364587307E-01 0.266628566506736E+01
(13,20) 0.252219894900918E-02 -0.631641611962441E+01
(13,21) 0.526576638221741E-01 -0.833732776936585E+01
(14,01) -0.437273271381855E-02 -0.359695109817143E+02
(14,02) -0.462692696601152E-02 -0.441431137577791E+02
(14,03) -0.348892970941961E-02 -0.256068810893284E+02
(14,04) -0.462776422500610E-02 -0.442923373719554E+02
(14,05) -0.185345404315740E-02 -0.255716486578541E+02
(14,06) 0.320841209031641E-02 0.361682912515179E+02
(14,07) 0.167358413338661E+00 -0.106016872374744E+01
(14,08) 0.120894066989422E+00 -0.188238211287414E+01
(14,09) 0.146612733602524E+00 -0.994102032235108E+00
(14,10) -0.114104241132736E+00 0.223591971782469E+01
(14,11) 0.352907255291939E-01 0.159655429090737E+01
(14,12) -0.118334278464317E+00 -0.205361173619823E+01
(14,13) -0.409047538414598E-02 0.264356759617923E+01
(14,14) -0.129458680748940E+00 -0.219743789511244E+01
(14,15) 0.150047942996025E+00 0.750051299535086E+00
(14,16) 0.104290992021561E+00 0.595419527031237E+00
(14,17) -0.437837503850460E-01 0.164954543747536E+01
(14,18) 0.142482638359070E+00 0.187932831454260E+01
(14,19) 0.945448875427246E-01 0.525623994704737E+00
(14,20) 0.911889076232910E-01 0.178475542825685E+00
(14,21) 0.619743093848228E-01 -0.364538154174523E+00
(15,01) -0.218217610381544E-02 -0.310917736032053E+01
(15,02) -0.264662108384073E-02 -0.377923704249770E+01
(15,03) 0.152970384806395E-02 -0.184422147463024E+01
(15,04) 0.263672322034836E-02 -0.324061827036610E+01
(15,05) -0.152716226875782E-02 -0.209529573424705E+01
(15,06) -0.216715293936431E-02 0.269519062926751E+01
(15,07) 0.769277736544609E-01 0.508196426964923E+00
(15,08) 0.140253871679306E+00 0.117105367866777E+01
(15,09) -0.757992193102837E-01 -0.908058618311773E-01
(15,10) 0.182921692728996E+00 0.164352591385766E+00
(15,11) -0.116774775087833E+00 -0.788766372658534E+00
(15,12) 0.197751015424728E+00 0.116885552810645E+01
(15,13) 0.239971160888672E+00 -0.215046535598994E+00
(15,14) 0.236179351806641E+00 0.144881662476397E+01
(15,15) 0.138329446315765E+00 0.178339724976908E+00
(15,16) -0.386442616581917E-02 -0.116071749607031E+00
(15,17) -0.119596652686596E+00 -0.909498295398762E+00
(15,18) 0.228947326540947E+00 0.610646926717143E-01
(15,19) 0.306998658925295E-02 -0.153530058087171E+00
(15,20) -0.562079949304461E-02 0.286291057924642E+00
(15,21) -0.900598522275686E-02 0.297948743912008E+00
(16,01) -0.428344011306763E-01 -0.149205064262646E+02
(16,02) -0.119414471555501E-03 -0.182142441709329E+02
(16,03) 0.605285130441189E-01 -0.974811729836851E+01
(16,04) 0.105399143649265E-03 -0.174196586571617E+02
(16,05) 0.603122040629387E-01 -0.983403637118013E+01
(16,06) 0.425829663872719E-01 0.148648771225544E+02
(16,07) 0.147546008229256E+00 -0.335646648007986E+00
(16,08) 0.401769354939461E-01 0.201470033855699E+01
(16,09) -0.189309567213058E+00 0.104369831287472E+01
(16,10) 0.683742910623550E-01 -0.121294114124208E+01
(16,11) 0.125439286231995E+00 -0.829328960956144E+00
(16,12) -0.422803349792957E-01 0.689052934581414E+00
(16,13) -0.458180941641331E-01 -0.383226269716630E+01
(16,14) -0.296942126005888E-01 0.373098537300082E+01
(16,15) -0.109751708805561E+00 -0.170586149813142E+01
(16,16) -0.193516850471497E+00 -0.193030177533155E+01
(16,17) -0.665694326162338E-01 -0.168714597279047E+01
(16,18) -0.817999318242073E-01 -0.547045141065854E+00
(16,19) 0.279022544622421E+00 0.178195066309647E+01
(16,20) -0.160081461071968E-01 0.313524660082812E+00
(16,21) 0.335453636944294E-01 0.541301151089991E+00
(17,01) -0.921052098274231E+00 -0.313781087163451E+02
(17,02) 0.112806463241577E+01 -0.378487347233482E+02
(17,03) -0.651386320590973E+00 -0.214243947749121E+02
(17,04) 0.112832391262054E+01 -0.376461131371173E+02
(17,05) -0.651349246501923E+00 -0.219732301247688E+02
(17,06) 0.921293020248413E+00 0.311686483844811E+02
(17,07) -0.129972562193871E+00 0.126800002733523E+01
(17,08) 0.182197511196136E+00 0.365548308626798E+01
(17,09) -0.253000296652317E-02 0.103660756397868E+01
(17,10) -0.357133313082159E-02 -0.498166767375460E+01
(17,11) 0.184675022959709E+00 -0.400092670381805E+01
(17,12) 0.551109127700329E-01 0.531406946549384E+01
(17,13) 0.231322161853313E-01 -0.514788968725777E+01
(17,14) -0.134687021374702E+00 0.447991231100838E+01
(17,15) -0.352683709934354E-02 -0.223730164941427E+01
(17,16) 0.955944135785103E-01 0.638760991508856E+00
(17,17) -0.204981788992882E+00 -0.302527057763186E+01
(17,18) -0.310501866042614E-01 -0.441444840698545E+01
(17,19) 0.732915475964546E-01 0.213306065587418E+00
(17,20) -0.121698610484600E+00 -0.520607531935427E+00
(17,21) 0.487866103649139E-01 0.730688376616387E+00
(18,01) 0.845294289320009E-05 0.369665247269374E+03
(18,02) 0.200470458366908E-04 0.451735937919445E+03
(18,03) -0.500704288697307E-06 0.258293555787007E+03
(18,04) -0.117598438009736E-04 0.455925831388285E+03
(18,05) 0.122016963359783E-04 0.265784280467111E+03
(18,06) 0.177297315531177E-04 -0.372418765344440E+03
(18,07) 0.166253838688135E-01 -0.225545830162084E+01
(18,08) -0.616515334695578E-02 0.124672280645443E+02
(18,09) -0.348300337791443E-01 0.112465777171278E+02
(18,10) -0.131978942081332E-01 -0.945248700625405E+00
(18,11) 0.483418852090836E-01 0.332314552507453E+01
(18,12) 0.501377508044243E-01 -0.139535378216261E+02
(18,13) -0.548814050853252E-01 -0.195743707104671E+02
(18,14) -0.183727266266942E-02 0.870092400349449E+01
(18,15) 0.718188360333443E-01 0.100152523582761E+02
(18,16) -0.103118065744638E-01 -0.171444008663923E+02
(18,17) 0.654948502779007E-01 -0.218953533683405E+02
(18,18) 0.109703140333295E-01 0.713189479375495E+01
(18,19) 0.177329909056425E-01 -0.119032365190316E+02
(18,20) 0.323858810588717E-02 0.251995942921836E+02
(18,21) 0.499825514853001E-01 0.312135303090508E+02
(19,01) -0.682211592793465E-01 0.765967706327448E+01
(19,02) -0.430850574048236E-03 0.877594356269220E+01
(19,03) 0.962435081601143E-01 0.415620530045576E+01
(19,04) 0.422304205130786E-03 0.850982221207004E+01
(19,05) 0.957677885890007E-01 0.445399360802617E+01
(19,06) 0.675818175077438E-01 -0.745326318445295E+01
(19,07) 0.202333241701126E+00 0.370654267814242E+01
(19,08) 0.746065378189087E-01 0.561632690325829E+01
(19,09) -0.223254755139351E+00 0.100203495234038E+01
(19,10) 0.119545228779316E+00 -0.408091666676030E+01
(19,11) 0.991457328200340E-01 -0.360166368714016E+01
(19,12) -0.162345185875893E+00 0.392121124117465E+01
(19,13) 0.185034181922674E-01 -0.644936945503097E+01
(19,14) -0.627368614077568E-01 0.453191069282601E+01
(19,15) -0.280645161867142E+00 -0.207986659450949E+01
(19,16) 0.505855195224285E-01 0.914629091127449E+00
(19,17) -0.182546600699425E+00 -0.370670813302335E+01
(19,18) -0.147651746869087E+00 -0.476882671010381E+01
(19,19) -0.701333060860634E-01 -0.148427101363476E+01
(19,20) 0.668072421103716E-02 0.220237913196195E+01
(19,21) 0.869733467698097E-02 0.117938679293896E+01
(20,01) -0.449361046776175E-02 0.902376000084666E+00
(20,02) 0.220308941788971E-02 -0.801193767960690E+00
(20,03) 0.513966614380479E-02 -0.307272834790146E+01
(20,04) -0.225867680273950E-02 -0.110857606565975E+01
(20,05) 0.263794837519526E-02 -0.320007272165156E+01
(20,06) 0.947628752328455E-03 -0.121510907580541E+01
(20,07) 0.152274832129478E+00 -0.703746631901387E-01
(20,08) -0.117567442357540E+00 -0.221727238903005E+01
(20,09) -0.206277355551720E+00 -0.190035138613005E+01
(20,10) -0.207551613450050E+00 0.118705706035607E+01
(20,11) 0.124761372804642E+00 0.218395870949059E+01
(20,12) 0.863072555512190E-02 -0.225848673886085E+01
(20,13) -0.714888703078032E-02 0.183569641575782E+01
(20,14) 0.456247404217720E-01 -0.103488813996630E+01
(20,15) -0.708496421575546E-01 -0.190399084333949E+00
(20,16) 0.107937427237630E-01 -0.149848769988273E+00
(20,17) -0.103561900556087E+00 0.263149954374569E+00
(20,18) 0.195673510432243E+00 0.226312056314707E+01
(20,19) -0.138991530984640E-01 -0.215379472713573E+00
(20,20) -0.738288741558790E-02 -0.717177684354636E+00
(20,21) 0.119809703901410E-01 0.395015106415659E+00
(21,01) -0.111714076995850E+01 -0.157006272972466E+01
(21,02) 0.136832118034363E+01 -0.165695410559176E+01
(21,03) 0.789960503578186E+00 -0.102464959222303E+01
(21,04) -0.136850726604462E+01 -0.197490477262258E+01
(21,05) -0.790138483047485E+00 -0.123963009795365E+01
(21,06) -0.111746346950531E+01 0.127940329351346E+01
(21,07) -0.158849164843559E+00 -0.115726516828563E-01
(21,08) 0.157852247357368E+00 0.278837130191972E+00
(21,09) 0.170709997415543E+00 0.100161817596371E+00
(21,10) 0.214689865708351E+00 -0.726523579353106E-01
(21,11) -0.167143829166889E-01 -0.678547976954667E-01
(21,12) -0.241510886698961E-01 0.377502144275716E-01
(21,13) -0.105082295835018E+00 -0.447407742013355E+00
(21,14) 0.101131219416857E-01 0.419175912148910E+00
(21,15) 0.525299832224846E-01 -0.233384037060628E+00
(21,16) -0.143686249852180E+00 -0.418753822037995E-02
(21,17) 0.132168933749199E+00 -0.856999606537821E-01
(21,18) -0.693865939974785E-01 -0.714580334063162E-02
(21,19) 0.104032047092915E+00 -0.161645225161624E-01
(21,20) 0.185707733035088E+00 -0.856160510487734E-02
(21,21) -0.296475943177938E-01 0.957054267749156E-01
#COL_UPDATE_INDEX: 12
#COL_UPDATE_COMP_(01): 0.102125488221645E+00
#COL_UPDATE_COMP_(02): 0.962643101811409E-01
#COL_UPDATE_COMP_(03): -0.180085301399231E-01
#COL_UPDATE_COMP_(04): -0.116052091121674E+00
#COL_UPDATE_COMP_(05): 0.100100971758366E-01
#COL_UPDATE_COMP_(06): 0.168905649334192E-01
#COL_UPDATE_COMP_(07): -0.168554261326790E-01
#COL_UPDATE_COMP_(08): 0.334977582097054E-01
#COL_UPDATE_COMP_(09): 0.775983557105064E-01
#COL_UPDATE_COMP_(10): -0.509594380855560E-01
#COL_UPDATE_COMP_(11): -0.110948169603944E-01
#COL_UPDATE_COMP_(12): -0.301160980015993E-01
#COL_UPDATE_COMP_(13): -0.210931494832039E+00
#COL_UPDATE_COMP_(14): -0.409047538414598E-02
#COL_UPDATE_COMP_(15): 0.239971160888672E+00
#COL_UPDATE_COMP_(16): -0.458180941641331E-01
#COL_UPDATE_COMP_(17): 0.231322161853313E-01
#COL_UPDATE_COMP_(18): -0.548814050853252E-01
#COL_UPDATE_COMP_(19): 0.185034181922674E-01
#COL_UPDATE_COMP_(20): -0.714888703078032E-02
#COL_UPDATE_COMP_(21): -0.105082295835018E+00
#COL_UPDATE_INDEX: 13
#COL_UPDATE_COMP_(01): -0.727039668709040E-02
#COL_UPDATE_COMP_(02): -0.329451821744442E-01
#COL_UPDATE_COMP_(03): 0.230633586645126E+00
#COL_UPDATE_COMP_(04): 0.322856456041336E-01
#COL_UPDATE_COMP_(05): 0.188164815306664E+00
#COL_UPDATE_COMP_(06): 0.976034477353096E-01
#COL_UPDATE_COMP_(07): 0.124376058578491E+00
#COL_UPDATE_COMP_(08): -0.241902604699135E+00
#COL_UPDATE_COMP_(09): -0.214029267430305E+00
#COL_UPDATE_COMP_(10): -0.164923388510942E-01
#COL_UPDATE_COMP_(11): -0.796175077557564E-01
#COL_UPDATE_COMP_(12): 0.552074126899242E-01
#COL_UPDATE_COMP_(13): 0.794003605842590E-01
#COL_UPDATE_COMP_(14): -0.999749153852463E-01
#COL_UPDATE_COMP_(15): 0.135955372825265E-01
#COL_UPDATE_COMP_(16): -0.876737236976624E-01
#COL_UPDATE_COMP_(17): 0.210409909486771E+00
#COL_UPDATE_COMP_(18): 0.177621953189373E-01
#COL_UPDATE_COMP_(19): -0.151124328374863E+00
#COL_UPDATE_COMP_(20): 0.247122272849083E+00
#COL_UPDATE_COMP_(21): -0.161797225475311E+00
#COL_UPDATE_INDEX: 21
#COL_UPDATE_COMP_(01): -0.817385390400887E-01
#COL_UPDATE_COMP_(02): 0.108162150718272E-02
#COL_UPDATE_COMP_(03): 0.693925749510527E-02
#COL_UPDATE_COMP_(04): 0.493063451722264E-02
#COL_UPDATE_COMP_(05): -0.334013439714909E-01
#COL_UPDATE_COMP_(06): 0.323923602700233E-01
#COL_UPDATE_COMP_(07): 0.120032556355000E+00
#COL_UPDATE_COMP_(08): -0.119067849591374E-01
#COL_UPDATE_COMP_(09): -0.334841385483742E-01
#COL_UPDATE_COMP_(10): 0.125436363741755E-01
#COL_UPDATE_COMP_(11): -0.145120620727539E+00
#COL_UPDATE_COMP_(12): -0.101416520774364E-01
#COL_UPDATE_COMP_(13): -0.723919421434402E-01
#COL_UPDATE_COMP_(14): 0.134314149618149E+00
#COL_UPDATE_COMP_(15): -0.125767393037677E-01
#COL_UPDATE_COMP_(16): 0.361425074515864E-03
#COL_UPDATE_COMP_(17): -0.351854860782623E-01
#COL_UPDATE_COMP_(18): -0.506495498120785E-01
#COL_UPDATE_COMP_(19): -0.291761625558138E-01
#COL_UPDATE_COMP_(20): -0.932136957999319E-03
#COL_UPDATE_COMP_(21): -0.500183776021004E-01
#END_PACKET
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