/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
H A D | lucia_ccrsp.F | 767 CALL SCALVE(VEC1,FACTOR,NVAR) 843 CALL SCALVE(XJEP,ONEM,NVEC) 908 CALL SCALVE(VEC1,SCALE,NVAR) 917 CALL SCALVE(VEC2,SCALE2,NVAR) 936 CALL SCALVE(VEC1,SCALE,NVAR) 942 CALL SCALVE(VEC2,SCALE2,NVAR) 1010 CALL SCALVE(VEC1,SCALE,NVAR) 1030 CALL SCALVE(VEC1,SCALE,NVAR) 1321 CALL SCALVE(ARVEC(1,IVEC),FACTOR,NDIM) 1350 CALL SCALVE(ARVEC(1,L),FACTOR,NDIM) [all …]
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H A D | lucia_mcscf.F | 937 CALL SCALVE(dbl_mb(KLSTEP),ONEM,NOOEXC) 965 CALL SCALVE(dbl_mb(KLSTEP),ONEM,NOOEXC) 2599 CALL SCALVE(DIRECT,-1.0D0,NVAR) 2837 CALL SCALVE(ARVEC(1,IVEC),FACTOR,NDIM) 2838 CALL SCALVE(AIVEC(1,IVEC),FACTOR,NDIM) 2863 CALL SCALVE(ARVEC(1,L),FACTOR,NDIM) 2864 CALL SCALVE(AIVEC(1,L),FACTOR,NDIM) 3217 CALL SCALVE(SCR(KLAR3),FACTOR,NDIM) 3244 CALL SCALVE(SCR(KLAR3),FACTOR,NDIM) 3777 CALL SCALVE(VEC1,-1.0D0,NVAR) [all …]
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H A D | diis_simple.F | 80 CALL SCALVE(WORK(KLRHS),ONEM,NVEC-1)
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H A D | lucia_hf.F | 2680 CALL SCALVE(D_TILDE,COEF,LDENSI) 2723 CALL SCALVE(DOUT,FACTOR,LEND) 2776 CALL SCALVE(DOUT,FACTOR2,LEND) 4540 CALL SCALVE(WORK(KLSCR1),HALF,LENC) 4892 CALL SCALVE(X,ONEM,NDIM) 4928 CALL SCALVE(X,ONEM,NDIM) 5525 CALL SCALVE(WORK(KLSDS),ONEM,LENC) 5532 CALL SCALVE(XOCCNUM,ONEM,NTOOB) 5700 CALL SCALVE(FIVO,FACTOR,LENC) 7518 CALL SCALVE(WORK(KLSCR2),FACTOR,LENC) [all …]
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H A D | lucia1.F | 1432 CALL SCALVE(EIGVEC(NPDM+1,IROOT),-1.0D0,NQDM) 1436 CALL SCALVE(EIGVEC(1,IROOT),SCALE,NPQDM) 1976 CALL SCALVE(VECUT,-1.0D0,NP1) 2762 CALL SCALVE(CCM,FACTOR,LCOMB) 2786 CALL SCALVE(CSD,FACTOR,LDET) 3048 CALL SCALVE(RASVEC(IBASE),FACTOR,NELMNT) 3060 CALL SCALVE(RASVEC(IBASE),FACTOR,NELMNT) 3076 CALL SCALVE(RASVEC(IBASE),FACTOR,NELMNT)
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H A D | lucia_ic.F | 3921 CALL SCALVE(C_REF_OUT,SCALE,N_REF) 4134 CALL SCALVE(X(IBX),SCALE,NVEC) 4952 CALL SCALVE(WORK(KLVCC1),ONEM,NVAR) 6021 CALL SCALVE(WORK(KLMAT1),ONEM,LENS2) 6037 CALL SCALVE(WORK(KLMAT1),ONEM,LENS2) 8576 CALL SCALVE(XJ(1,I),EIGHT,NNONSING) 8853 CALL SCALVE(C_REF_OUT,FACTOR,N_REF) 9639 CALL SCALVE(C_REF,FACTOR,N_REF) 10083 CALL SCALVE(X(IBX),SCALE,NVEC) 11470 CALL SCALVE(C_REF,FACTOR,N_REF) [all …]
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H A D | lucia_anders.F | 110 CALL SCALVE(WORK(KLKAPS),ONEM,NOOEXC)
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H A D | crop_simple.F | 299 CALL SCALVE(VEC1,ONEM,NVEC)
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H A D | ekt.F | 261 CALL SCALVE(SCR(1,I),DIA(I),NDIM) 652 CALL SCALVE(AMAT2,ONEM,NDIM**2)
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H A D | lucia_nortci.F | 3955 CALL SCALVE(VOUT,FACIN,NROW) 5094 CALL SCALVE(VEC(IB),T,NCSF_PT) 5096 CALL SCALVE(VEC(IB),TT,NCSF_PT) 6199 CALL SCALVE(WORK(KLRHOB),FACTOR,NACOB**2) 6227 CALL SCALVE(WORK(KLRHOA),FACTOR,NACOB**2) 6515 CALL SCALVE(JAC(1,J),FAC1,NDIM) 6539 CALL SCALVE(JAC(1,J),-FAC1,NDIM) 7303 CALL SCALVE(WORK(KLRHOB),FACTOR,NACOB**2) 7306 CALL SCALVE(RHO2,FACTOR,LRHO2) 7515 CALL SCALVE(WORK(KLRH_SYM),ONEM,LEN_CACT) [all …]
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H A D | lucia4.F | 208 CALL SCALVE(X(1,IVEC), FACTOR, NDIM) 209 CALL SCALVE(SCR1,FACTOR,NDIM) 292 CALL SCALVE(VEC2,ONEM,NDIM) 3423 CALL SCALVE(WORK(KLDEN1+(K-0)*LRHO1),HALF,LRHO1) 3424 CALL SCALVE(WORK(KLDEN2+(K-0)*LRHO2),HALF,LRHO2) 6082 CALL SCALVE(X(1,IORTVC),FACTOR,NDIM) 6084 CALL SCALVE(SCR1,FACTOR,NDIM) 6106 CALL SCALVE(X(1,IVEC),FACTOR,NDIM) 6285 CALL SCALVE(X(1,IVEC), FACTOR, NDIM) 6286 CALL SCALVE(SCR1,FACTOR,NDIM)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
H A D | lucia_ccrsp.F | 767 CALL SCALVE(VEC1,FACTOR,NVAR) 843 CALL SCALVE(XJEP,ONEM,NVEC) 908 CALL SCALVE(VEC1,SCALE,NVAR) 917 CALL SCALVE(VEC2,SCALE2,NVAR) 936 CALL SCALVE(VEC1,SCALE,NVAR) 942 CALL SCALVE(VEC2,SCALE2,NVAR) 1010 CALL SCALVE(VEC1,SCALE,NVAR) 1030 CALL SCALVE(VEC1,SCALE,NVAR) 1321 CALL SCALVE(ARVEC(1,IVEC),FACTOR,NDIM) 1350 CALL SCALVE(ARVEC(1,L),FACTOR,NDIM) [all …]
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H A D | lucia_mcscf.F | 937 CALL SCALVE(dbl_mb(KLSTEP),ONEM,NOOEXC) 965 CALL SCALVE(dbl_mb(KLSTEP),ONEM,NOOEXC) 2599 CALL SCALVE(DIRECT,-1.0D0,NVAR) 2837 CALL SCALVE(ARVEC(1,IVEC),FACTOR,NDIM) 2838 CALL SCALVE(AIVEC(1,IVEC),FACTOR,NDIM) 2863 CALL SCALVE(ARVEC(1,L),FACTOR,NDIM) 2864 CALL SCALVE(AIVEC(1,L),FACTOR,NDIM) 3217 CALL SCALVE(SCR(KLAR3),FACTOR,NDIM) 3244 CALL SCALVE(SCR(KLAR3),FACTOR,NDIM) 3777 CALL SCALVE(VEC1,-1.0D0,NVAR) [all …]
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H A D | diis_simple.F | 80 CALL SCALVE(WORK(KLRHS),ONEM,NVEC-1)
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H A D | lucia_hf.F | 2680 CALL SCALVE(D_TILDE,COEF,LDENSI) 2723 CALL SCALVE(DOUT,FACTOR,LEND) 2776 CALL SCALVE(DOUT,FACTOR2,LEND) 4540 CALL SCALVE(WORK(KLSCR1),HALF,LENC) 4892 CALL SCALVE(X,ONEM,NDIM) 4928 CALL SCALVE(X,ONEM,NDIM) 5525 CALL SCALVE(WORK(KLSDS),ONEM,LENC) 5532 CALL SCALVE(XOCCNUM,ONEM,NTOOB) 5700 CALL SCALVE(FIVO,FACTOR,LENC) 7518 CALL SCALVE(WORK(KLSCR2),FACTOR,LENC) [all …]
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H A D | lucia1.F | 1432 CALL SCALVE(EIGVEC(NPDM+1,IROOT),-1.0D0,NQDM) 1436 CALL SCALVE(EIGVEC(1,IROOT),SCALE,NPQDM) 1976 CALL SCALVE(VECUT,-1.0D0,NP1) 2762 CALL SCALVE(CCM,FACTOR,LCOMB) 2786 CALL SCALVE(CSD,FACTOR,LDET) 3048 CALL SCALVE(RASVEC(IBASE),FACTOR,NELMNT) 3060 CALL SCALVE(RASVEC(IBASE),FACTOR,NELMNT) 3076 CALL SCALVE(RASVEC(IBASE),FACTOR,NELMNT)
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H A D | lucia_ic.F | 3921 CALL SCALVE(C_REF_OUT,SCALE,N_REF) 4134 CALL SCALVE(X(IBX),SCALE,NVEC) 4952 CALL SCALVE(WORK(KLVCC1),ONEM,NVAR) 6021 CALL SCALVE(WORK(KLMAT1),ONEM,LENS2) 6037 CALL SCALVE(WORK(KLMAT1),ONEM,LENS2) 8576 CALL SCALVE(XJ(1,I),EIGHT,NNONSING) 8853 CALL SCALVE(C_REF_OUT,FACTOR,N_REF) 9639 CALL SCALVE(C_REF,FACTOR,N_REF) 10083 CALL SCALVE(X(IBX),SCALE,NVEC) 11470 CALL SCALVE(C_REF,FACTOR,N_REF) [all …]
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H A D | lucia_anders.F | 110 CALL SCALVE(WORK(KLKAPS),ONEM,NOOEXC)
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H A D | crop_simple.F | 299 CALL SCALVE(VEC1,ONEM,NVEC)
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H A D | ekt.F | 261 CALL SCALVE(SCR(1,I),DIA(I),NDIM) 652 CALL SCALVE(AMAT2,ONEM,NDIM**2)
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H A D | lucia_nortci.F | 3955 CALL SCALVE(VOUT,FACIN,NROW) 5094 CALL SCALVE(VEC(IB),T,NCSF_PT) 5096 CALL SCALVE(VEC(IB),TT,NCSF_PT) 6199 CALL SCALVE(WORK(KLRHOB),FACTOR,NACOB**2) 6227 CALL SCALVE(WORK(KLRHOA),FACTOR,NACOB**2) 6515 CALL SCALVE(JAC(1,J),FAC1,NDIM) 6539 CALL SCALVE(JAC(1,J),-FAC1,NDIM) 7303 CALL SCALVE(WORK(KLRHOB),FACTOR,NACOB**2) 7306 CALL SCALVE(RHO2,FACTOR,LRHO2) 7515 CALL SCALVE(WORK(KLRH_SYM),ONEM,LEN_CACT) [all …]
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H A D | lucia4.F | 208 CALL SCALVE(X(1,IVEC), FACTOR, NDIM) 209 CALL SCALVE(SCR1,FACTOR,NDIM) 292 CALL SCALVE(VEC2,ONEM,NDIM) 3423 CALL SCALVE(WORK(KLDEN1+(K-0)*LRHO1),HALF,LRHO1) 3424 CALL SCALVE(WORK(KLDEN2+(K-0)*LRHO2),HALF,LRHO2) 6082 CALL SCALVE(X(1,IORTVC),FACTOR,NDIM) 6084 CALL SCALVE(SCR1,FACTOR,NDIM) 6106 CALL SCALVE(X(1,IVEC),FACTOR,NDIM) 6285 CALL SCALVE(X(1,IVEC), FACTOR, NDIM) 6286 CALL SCALVE(SCR1,FACTOR,NDIM)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
H A D | diagonalize.F | 584 CALL SCALVE(XJEP,ONEM,NVEC) 2688 CALL SCALVE(AMAT2,ONEM,NDIM**2) 4074 CALL SCALVE(VEC2,ONEM,NDIM) 4725 CALL SCALVE(VEC1,SCALE,NVAR) 4734 CALL SCALVE(VEC2,SCALE2,NVAR) 4753 CALL SCALVE(VEC1,SCALE,NVAR) 4759 CALL SCALVE(VEC2,SCALE2,NVAR) 4799 CALL SCALVE(VEC1,SCALE,NVAR) 4819 CALL SCALVE(VEC1,SCALE,NVAR) 4981 CALL SCALVE(VEC2,RHO,NVAR) [all …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
H A D | dets1.F | 192 CALL SCALVE(DIAG(IOFF1),0.5D0,NA**2)
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H A D | csfstuff.F | 3351 CALL SCALVE(HC,-1.0D0,NHCDET) 3406 IF (PERMSM) CALL SCALVE(HC,0.5D0,NHCDET) 3645 CALL SCALVE(HC(IBASEO),PSIGN,NA*NB) 3652 CALL SCALVE(HC(IBASEO),PSIGN,NA*NB) 4027 CALL SCALVE(HC(IBASEO),PSIGN,NA*NB) 4031 CALL SCALVE(HC(IBASEO),PSIGN,NA*NB) 4038 CALL SCALVE(HC(IBASEO),PSIGN,NA*NB) 4052 CALL SCALVE(HC,-1.0D0,NHCDET) 6034 IF(PERMSM) CALL SCALVE(RHO1B,2.0D0,NORBSQ) 6137 IF(PERMSM) CALL SCALVE(RHO2A,2.0D0,NORBSQ) [all …]
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