| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
| H A D | vecmat.F | 432 DIMENSION VECUT(*)
522 CALL TODSC_LUCI(VECUT,NCOMBUT,-1,LUUT)
549 CALL WRTVCD(VECUT,LUUT,1,LBLK)
1607 DIMENSION VECUT(*)
1620 VECUT(I) = VECUT(I)+PHP(IJ)*VECIN(J)
1621 VECUT(J) = VECUT(J)+PHP(IJ)*VECIN(I)
1623 VECUT(I) = VECUT(I)-PHP(IJ)*VECIN(I)
1629 VECUT(I+NP) = VECUT(I+NP)+QHQ(I)*VECIN(NP+I)
1636 CALL WRTMT_LU(VECUT,1,NPQ,1,NPQ)
1664 & VECIN,VECUT)
[all …]
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| H A D | diagonalize.F | 3563 SUBROUTINE H0M1TV(DIAG,VECIN,VECUT,NVAR,NPQDM,IPNTR, argument
3634 DIMENSION DIAG(*),VECIN(*),VECUT(*)
3662 CALL DIAVC3_LUCI(VECUT,VECIN,DIAG,SHIFT,NVAR,X2)
3676 CALL SCAVEC(VECUT,WORK(KLV2),IPNTR,NPQDM)
3688 CALL WRTMT_LU(VECUT,1,NVAR,1,NVAR)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
| H A D | lucia1.F | 1961 DIMENSION VECUT(*)
1984 VECUT(I) = VECUT(I)+ PHP(IJ)*VECIN(J)
1985 VECUT(J) = VECUT(J)+ PHP(IJ)*VECIN(I)
1987 VECUT(I) = VECUT(I)- PHP(IJ)*VECIN(I)
2012 DIMENSION VECUT(*)
2017 CALL SETVEC(VECUT,0.0D0,NPQ)
2025 VECUT(I) = VECUT(I)+PHP(IJ)*VECIN(J)
2026 VECUT(J) = VECUT(J)+PHP(IJ)*VECIN(I)
2028 VECUT(I) = VECUT(I)-PHP(IJ)*VECIN(I)
2034 VECUT(I+NP) = VECUT(I+NP)+QHQ(I)*VECIN(NP+I)
[all …]
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| H A D | baserou.F | 2103 DIMENSION DIAG(*),VECIN(*),VECUT(*)
2117 CALL DIAVC3(VECUT,VECIN,DIAG,SHIFT,NVAR,X2)
2120 CALL SCAVEC(VECUT,WORK(1),IPNTR,NPRDIM)
2122 & IPNTR,VECUT,VECUT,WORK(1),WORK(1+NPRDIM),X3)
2135 CALL WRTMAT(VECUT,1,NVAR,1,NVAR)
2475 call ga_print(VECUT)
2489 DIMENSION DIAG(*),VECIN(*),VECUT(*)
2503 CALL VVTOV(VECIN,DIAG,VECUT,NVAR)
2522 CALL WRTMAT(VECUT,1,NVAR,1,NVAR)
6936 SUBROUTINE VVTOV(VECIN1,VECIN2,VECUT,NDIM) argument
[all …]
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| H A D | lucia_supsym.F | 2924 & IOOFSS,VECUT,NOOEX,ICOPY)
2939 DIMENSION VECUT(*)
2954 VECUT(IOOFSS(IB-1+I)) = AVE
2963 CALL WRT_2VEC(VECIN,VECUT,NOOEX)
2967 CALL COPVEC(VECUT,VECIN,NOOEX)
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| H A D | gasrou.F | 4561 & LUUT,VECUT,NCOMBUT,IABUT,
4589 DIMENSION VECUT(*)
4657 CALL SETVEC(VECUT(IOFFUT),ZERO,NELMNT)
4695 CALL COPVEC(VECIN(IOFFIN),VECUT(IOFFUT),NELMNT)
4720 CALL TODSC(VECUT,NCOMBUT,-1,LUUT)
4744 CALL WRTMAT(VECUT,1,NCOMBUT,1,NCOMBUT)
4746 CALL WRTVCD(VECUT,LUUT,1,LBLK)
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| H A D | lucia_akbk.F | 896 SUBROUTINE CSDIAGM(ISM,ICS,LUDIA_A,VECUT,VECSCR) argument
922 INTEGER VECUT
1014 CALL CSDIAG(VECUT,VECSCR,
1036 & int_mb(KICONF_OCC(ISM)),VECUT,ECORE,
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| H A D | lucia.F | 33046 SUBROUTINE XDXTV(VECUT,VECIN,X,DIA,NDIM,SCR,SHIFT,IINV) argument
33053 DIMENSION VECUT(*),VECIN(*)
33069 CALL MATVCB(X,VECIN,VECUT,NDIM,NDIM,1)
33072 CALL VVTOV(VECUT,DIA,SCR,NDIM)
33073 CALL VECSUM(SCR,VECUT,SCR,SHIFT,1.0D0,NDIM)
33075 CALL DIAVC3G(SCR,VECUT,DIA,SHIFT,NDIM,VDSV)
33079 CALL MATVCB(X,SCR,VECUT,NDIM,NDIM,0)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
| H A D | lucia1.F | 1961 DIMENSION VECUT(*)
1984 VECUT(I) = VECUT(I)+ PHP(IJ)*VECIN(J)
1985 VECUT(J) = VECUT(J)+ PHP(IJ)*VECIN(I)
1987 VECUT(I) = VECUT(I)- PHP(IJ)*VECIN(I)
2012 DIMENSION VECUT(*)
2017 CALL SETVEC(VECUT,0.0D0,NPQ)
2025 VECUT(I) = VECUT(I)+PHP(IJ)*VECIN(J)
2026 VECUT(J) = VECUT(J)+PHP(IJ)*VECIN(I)
2028 VECUT(I) = VECUT(I)-PHP(IJ)*VECIN(I)
2034 VECUT(I+NP) = VECUT(I+NP)+QHQ(I)*VECIN(NP+I)
[all …]
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| H A D | baserou.F | 2115 DIMENSION DIAG(*),VECIN(*),VECUT(*)
2129 CALL DIAVC3(VECUT,VECIN,DIAG,SHIFT,NVAR,X2)
2132 CALL SCAVEC(VECUT,WORK(1),IPNTR,NPRDIM)
2134 & IPNTR,VECUT,VECUT,WORK(1),WORK(1+NPRDIM),X3)
2147 CALL WRTMAT(VECUT,1,NVAR,1,NVAR)
2487 call ga_print(VECUT)
2501 DIMENSION DIAG(*),VECIN(*),VECUT(*)
2515 CALL VVTOV(VECIN,DIAG,VECUT,NVAR)
2534 CALL WRTMAT(VECUT,1,NVAR,1,NVAR)
6948 SUBROUTINE VVTOV(VECIN1,VECIN2,VECUT,NDIM) argument
[all …]
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| H A D | lucia_supsym.F | 2924 & IOOFSS,VECUT,NOOEX,ICOPY)
2939 DIMENSION VECUT(*)
2954 VECUT(IOOFSS(IB-1+I)) = AVE
2963 CALL WRT_2VEC(VECIN,VECUT,NOOEX)
2967 CALL COPVEC(VECUT,VECIN,NOOEX)
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| H A D | gasrou.F | 4561 & LUUT,VECUT,NCOMBUT,IABUT,
4589 DIMENSION VECUT(*)
4657 CALL SETVEC(VECUT(IOFFUT),ZERO,NELMNT)
4695 CALL COPVEC(VECIN(IOFFIN),VECUT(IOFFUT),NELMNT)
4720 CALL TODSC(VECUT,NCOMBUT,-1,LUUT)
4744 CALL WRTMAT(VECUT,1,NCOMBUT,1,NCOMBUT)
4746 CALL WRTVCD(VECUT,LUUT,1,LBLK)
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| H A D | lucia_akbk.F | 896 SUBROUTINE CSDIAGM(ISM,ICS,LUDIA_A,VECUT,VECSCR) argument
922 INTEGER VECUT
1014 CALL CSDIAG(VECUT,VECSCR,
1036 & int_mb(KICONF_OCC(ISM)),VECUT,ECORE,
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| H A D | lucia.F | 33046 SUBROUTINE XDXTV(VECUT,VECIN,X,DIA,NDIM,SCR,SHIFT,IINV) argument
33053 DIMENSION VECUT(*),VECIN(*)
33069 CALL MATVCB(X,VECIN,VECUT,NDIM,NDIM,1)
33072 CALL VVTOV(VECUT,DIA,SCR,NDIM)
33073 CALL VECSUM(SCR,VECUT,SCR,SHIFT,1.0D0,NDIM)
33075 CALL DIAVC3G(SCR,VECUT,DIA,SHIFT,NDIM,VDSV)
33079 CALL MATVCB(X,SCR,VECUT,NDIM,NDIM,0)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/gp/ |
| H A D | gpjeppe.F | 718 SUBROUTINE VVTOV(VECIN1,VECIN2,VECUT,NDIM)
723 DIMENSION VECIN1(NDIM),VECIN2(NDIM),VECUT(NDIM)
726 VECUT(I) = VECIN1(I) * VECIN2(I)
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
| H A D | csfstuff.F | 1733 SUBROUTINE GPRCTV(DIAG,VECIN,VECUT,NVAR,NPRDIM,IPNTR,
1781 DIMENSION DIAG(*),VECIN(*),VECUT(*)
1795 CALL DIAVC3(VECUT,VECIN,DIAG,SHIFT,NVAR,X2)
1798 CALL SCAVEC(VECUT,WORK(1),IPNTR,NPRDIM)
1800 & IPNTR,VECUT,VECUT,WORK(1),WORK(1+NPRDIM),X3,NTEST)
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