mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
513 lines
28 KiB
Plaintext
513 lines
28 KiB
Plaintext
#START_PACKET
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#CYCLE_ID: 13
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#SLATER_MATRIX_DIM: 21
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#NUPDATES: 3
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#SLATER_MATRIX: (i (outer), j (inner)), slater_matrix_alpha(i,j), ddet * slater_matrix_alpha_inv_det(i,j) / ddet
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(01,01) -0.123240642249584E+00 0.311919238733319E+02
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(01,02) 0.150952935218811E+00 0.391211616261786E+02
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(01,03) 0.871514901518822E-01 0.230468185418855E+02
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(01,04) -0.150895461440086E+00 0.385544395586345E+02
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(01,05) -0.871202647686005E-01 0.233591113858616E+02
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(01,06) -0.123183816671371E+00 -0.312005871898339E+02
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(01,07) 0.100359566509724E+00 -0.751758654676229E+00
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(01,08) -0.135056734085083E+00 -0.440356424219148E+01
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(01,09) -0.744080543518066E-01 -0.157135293238612E+01
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(01,10) -0.120210982859135E+00 0.311608268850865E+01
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(01,11) -0.757721215486526E-01 0.269147143852639E+01
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(01,12) 0.525853671133518E-01 -0.295675853033276E+01
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(01,13) 0.102125488221645E+00 0.695722472661512E+01
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(01,14) -0.307190138846636E-01 -0.656548036745546E+01
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(01,15) 0.202103536576033E-01 0.357345834272637E+01
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(01,16) -0.211704343557358E+00 -0.127226560851769E+00
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(01,17) -0.152789223939180E-01 0.211510373691347E+01
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(01,18) -0.396802611649036E-01 0.225402683839516E+01
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(01,19) 0.156803593039513E+00 0.138095041843308E+00
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(01,21) -0.666790679097176E-01 -0.129650521353452E+01
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(02,01) -0.383377403020859E+00 0.748881862107261E+02
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(02,02) 0.469519078731537E+00 0.913799202443389E+02
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(02,04) 0.469401627779007E+00 0.908925159786654E+02
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(02,05) -0.271042704582214E+00 0.524296869618370E+02
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(02,10) -0.204805508255959E-01 0.120501905090525E+02
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(02,11) -0.173394829034805E-01 0.968749784123027E+01
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(02,12) -0.197960838675499E+00 -0.128360153025071E+02
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(02,13) 0.962643101811409E-01 0.124602848636645E+02
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(02,14) 0.274471193552017E+00 -0.108315097729706E+02
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(02,15) 0.145023554563522E+00 0.538637730088244E+01
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(02,16) -0.179225616157055E-01 -0.155954216668878E+01
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(02,17) 0.136946782469749E+00 0.733071759611877E+01
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(02,18) -0.174913182854652E+00 0.106785970043980E+02
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(02,19) -0.128193218261003E-01 -0.526404570077434E+00
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(02,20) 0.225567314773798E-01 0.126274276019119E+01
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(02,21) -0.171542761381716E-02 -0.176385334707397E+01
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(03,05) 0.154906913638115E+00 0.106658385090178E+02
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(03,12) -0.751317143440247E-01 -0.324474908269315E+01
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(04,07) 0.778413712978363E-01 0.786005474778943E-02
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(04,08) 0.487910546362400E-01 0.335536466772946E-01
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(04,11) 0.214109313674271E-02 -0.266642681570363E-01
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(04,14) -0.260605067014694E+00 0.541727654659900E-01
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(04,16) 0.422291792929173E-01 -0.313441408257335E-02
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(04,21) 0.596583448350430E-02 0.983501095240267E-02
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(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 |