| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
| H A D | lucia_ic2.F | 1 SUBROUTINE GEN_IC_ORBOP3(IWAY,NIC_ORBOP,IC_ORBOP,MX_OP_RANK, argument
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| H A D | lucia_supsym.F | 1007 SUBROUTINE REFORM_MAT_STA_SUP(ASTA,ASUP,IPACK,IWAY) argument
1287 SUBROUTINE REFORM_MAT_STA_GEN(ASTA,AGEN,IPACK,IWAY) argument
1559 SUBROUTINE REO_CMOAO(CIN,COUT,IREO,ICOPY,IWAY) argument
2471 SUBROUTINE REFORM_CMO_SUP_SHL(CMO_SUP,CMO_SHL,IWAY) argument
2495 SUBROUTINE REFORM_CMO_SUP_SHL_IN(CMO_SUP,CMO_SHL,IWAY, argument
3337 SUBROUTINE REFORM_CMO_TO_STANDARD(CMO,CMOST,IFORM,IWAY) argument
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| H A D | rsbb2ben.F | 229 SUBROUTINE CJPA_MS(C,CPA,IWAY,NSMST,NA,NB,NAA,NAB,NPA,NPB, argument
1164 SUBROUTINE CPA_CPKKJL_SP(CPA,CPKKJL,IWAY,JLSM,NJL,JTYP,LTYP, argument
1534 SUBROUTINE CPA_CPKKJL_SP2(CPA,CPKKJL,SIGN0,IWAY, argument
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| H A D | lucia_gencc2.F | 354 SUBROUTINE CC_CI_REORD(CCVEC,LUCI,IWAY,ISPC,ISM,IREW, argument
748 SUBROUTINE CC_CI_REORD_S(CCVEC,CIVEC,IWAY,ISPC,ISM, argument
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| H A D | lucia_cc.F | 70 SUBROUTINE BIO_TO_STANDARD(V_BIO,V_STANDARD,IWAY) argument
1473 SUBROUTINE RENRM_DX(C,IWAY,IDX_SYM) argument
1751 SUBROUTINE REF_DX_EXP_COMP(CEXP,CCOM,IDX_SYM,IWAY,IBIO) argument
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| H A D | lucia_gencc.F | 627 SUBROUTINE RENORM_T(ITSS_TP,LTSS_TP,NTSS_TP,T,ISM,IWAY) argument
5953 SUBROUTINE C_TO_CKK_MATRIX(C,CKK,IWAY,NJA,NJB,NKA,NKB,NTA,NTB, argument
6024 SUBROUTINE C_TO_CKK(C,CKK,IWAY,NJA,NJB,NKA,NKB,NTA,NTB, argument
6135 SUBROUTINE TCC_SUBBLK(TCC,TCC_SUB,IWAY, argument
6246 SUBROUTINE TCC_SUBBLK_ORIG(TCC,TCC_SUB,IWAY, argument
6395 SUBROUTINE REF_OP(IOPGAS,IOP,NOP,NGAS,IWAY) argument
7240 SUBROUTINE OCC_TO_GRP(IOCC,IGRP,IWAY) argument
9110 SUBROUTINE OCCLSE(IWAY,NOCCLS,IOCCLS,NEL,ICISPC, argument
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| H A D | lucia_ccrsp.F | 1190 SUBROUTINE REO_VEC(IREO,VECIN,NDIM,VECOUT,IWAY) argument
1218 SUBROUTINE REO_COL_MAT(IREO,AIN,AOUT,NR,NC,IWAY) argument
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| H A D | luciaw.F | 1262 SUBROUTINE REFORM_PACK_TO_ACC_CONF(IP_CONF,IA_CONF,IWAY, argument
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| H A D | lucia_ic.F | 259 SUBROUTINE GEN_IC_IN_ORBSPC(IWAY,NIC_ORBOP,IC_ORBOP,MX_OP_NUM, argument
311 SUBROUTINE GEN_IC_ORBOP(IWAY,NIC_ORBOP,IC_ORBOP,MX_OP_RANK, argument
2291 SUBROUTINE REF_CCV_CAAB_SP(VEC_CAAB,VEC_SP,VEC_SCR,IWAY) argument
3149 SUBROUTINE GET_SXLIKE_CAABM(NSXLIKE,ISXLIKE,IWAY,I_SPIN_ADAPT) argument
3208 SUBROUTINE GET_SXLIKE_CAAB(IWAY,IBSXLIKE,ISXLIKE, argument
7318 SUBROUTINE GEN_IC_ORBOP2(IWAY,NIC_ORBOP,IC_ORBOP, argument
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| H A D | lucia_csf.F | 1076 SUBROUTINE REFORM_CONF_OCC(IOCC_EXP,IOCC_PCK,NEL,NOCOB,IWAY) argument
4887 SUBROUTINE REFORM_CONF_ACCOCC(IACOCC,IOCC,IWAY,NORB) argument
5908 SUBROUTINE CSDTVCM(CSFVEC,DETVEC,SCR,IWAY,ICOPY,ISYM,ISPC, argument
5998 SUBROUTINE CSDTVCB(CSFVEC,DETVEC,IWAY,DTOCMT,ICTSDT, argument
6716 SUBROUTINE REF_OCCLS(IOCC_A,IOCC,IWAY,NGAS) argument
9263 SUBROUTINE CSDTVCMN(CSFVEC,DETVEC,SCR,IWAY,ICOPY,ISYM,ISPC, argument
10725 SUBROUTINE CSDTVC_CONF(C_SD,C_CSF,NOPEN,ISIGN,IAC,IWAY) argument
16028 SUBROUTINE PACK_TO_ACC_CONF(ICONFP,ICONFA,NOB,NOCOB,IWAY) argument
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| H A D | lucia_gencc5.F | 661 SUBROUTINE REFORM_HTYP(IHCAAB,IHOP,NOP,IWAY,NGAS,IDOREO,IREO) argument
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| H A D | lucia_hf.F | 6197 SUBROUTINE REF_AS_KAPPA(KAPPAP,KAPPAE,ISM,IWAY,IOOEX,NOOEX) argument
7665 SUBROUTINE REFORM_ANTISYM_AOMAT(APAK,ACOM,IDIAG_IS_IN_APAK,IWAY) argument
7703 SUBROUTINE TRIPAK_AO_MAT(AUTPAK,APAK,IWAY) argument
8440 SUBROUTINE GET_OCC_FOR_D(F,D,S,OCC,NOCC,IWAY) argument
8659 SUBROUTINE REF_GN_KAPPA(KAPPAP,KAPPAE,IAS,ISM,IWAY,IOOEX,NOOEX) argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
| H A D | lucia_ic2.F | 1 SUBROUTINE GEN_IC_ORBOP3(IWAY,NIC_ORBOP,IC_ORBOP,MX_OP_RANK, argument
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| H A D | lucia_supsym.F | 1007 SUBROUTINE REFORM_MAT_STA_SUP(ASTA,ASUP,IPACK,IWAY) argument
1287 SUBROUTINE REFORM_MAT_STA_GEN(ASTA,AGEN,IPACK,IWAY) argument
1559 SUBROUTINE REO_CMOAO(CIN,COUT,IREO,ICOPY,IWAY) argument
2471 SUBROUTINE REFORM_CMO_SUP_SHL(CMO_SUP,CMO_SHL,IWAY) argument
2495 SUBROUTINE REFORM_CMO_SUP_SHL_IN(CMO_SUP,CMO_SHL,IWAY, argument
3337 SUBROUTINE REFORM_CMO_TO_STANDARD(CMO,CMOST,IFORM,IWAY) argument
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| H A D | rsbb2ben.F | 229 SUBROUTINE CJPA_MS(C,CPA,IWAY,NSMST,NA,NB,NAA,NAB,NPA,NPB, argument
1164 SUBROUTINE CPA_CPKKJL_SP(CPA,CPKKJL,IWAY,JLSM,NJL,JTYP,LTYP, argument
1534 SUBROUTINE CPA_CPKKJL_SP2(CPA,CPKKJL,SIGN0,IWAY, argument
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| H A D | lucia_gencc2.F | 354 SUBROUTINE CC_CI_REORD(CCVEC,LUCI,IWAY,ISPC,ISM,IREW, argument
748 SUBROUTINE CC_CI_REORD_S(CCVEC,CIVEC,IWAY,ISPC,ISM, argument
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| H A D | lucia_cc.F | 70 SUBROUTINE BIO_TO_STANDARD(V_BIO,V_STANDARD,IWAY) argument
1473 SUBROUTINE RENRM_DX(C,IWAY,IDX_SYM) argument
1751 SUBROUTINE REF_DX_EXP_COMP(CEXP,CCOM,IDX_SYM,IWAY,IBIO) argument
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| H A D | lucia_gencc.F | 627 SUBROUTINE RENORM_T(ITSS_TP,LTSS_TP,NTSS_TP,T,ISM,IWAY) argument
5953 SUBROUTINE C_TO_CKK_MATRIX(C,CKK,IWAY,NJA,NJB,NKA,NKB,NTA,NTB, argument
6024 SUBROUTINE C_TO_CKK(C,CKK,IWAY,NJA,NJB,NKA,NKB,NTA,NTB, argument
6135 SUBROUTINE TCC_SUBBLK(TCC,TCC_SUB,IWAY, argument
6246 SUBROUTINE TCC_SUBBLK_ORIG(TCC,TCC_SUB,IWAY, argument
6395 SUBROUTINE REF_OP(IOPGAS,IOP,NOP,NGAS,IWAY) argument
7240 SUBROUTINE OCC_TO_GRP(IOCC,IGRP,IWAY) argument
9110 SUBROUTINE OCCLSE(IWAY,NOCCLS,IOCCLS,NEL,ICISPC, argument
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| H A D | lucia_ccrsp.F | 1190 SUBROUTINE REO_VEC(IREO,VECIN,NDIM,VECOUT,IWAY) argument
1218 SUBROUTINE REO_COL_MAT(IREO,AIN,AOUT,NR,NC,IWAY) argument
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| H A D | luciaw.F | 1262 SUBROUTINE REFORM_PACK_TO_ACC_CONF(IP_CONF,IA_CONF,IWAY, argument
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| H A D | lucia_ic.F | 259 SUBROUTINE GEN_IC_IN_ORBSPC(IWAY,NIC_ORBOP,IC_ORBOP,MX_OP_NUM, argument
311 SUBROUTINE GEN_IC_ORBOP(IWAY,NIC_ORBOP,IC_ORBOP,MX_OP_RANK, argument
2291 SUBROUTINE REF_CCV_CAAB_SP(VEC_CAAB,VEC_SP,VEC_SCR,IWAY) argument
3149 SUBROUTINE GET_SXLIKE_CAABM(NSXLIKE,ISXLIKE,IWAY,I_SPIN_ADAPT) argument
3208 SUBROUTINE GET_SXLIKE_CAAB(IWAY,IBSXLIKE,ISXLIKE, argument
7318 SUBROUTINE GEN_IC_ORBOP2(IWAY,NIC_ORBOP,IC_ORBOP, argument
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| H A D | lucia_csf.F | 1076 SUBROUTINE REFORM_CONF_OCC(IOCC_EXP,IOCC_PCK,NEL,NOCOB,IWAY) argument
4887 SUBROUTINE REFORM_CONF_ACCOCC(IACOCC,IOCC,IWAY,NORB) argument
5908 SUBROUTINE CSDTVCM(CSFVEC,DETVEC,SCR,IWAY,ICOPY,ISYM,ISPC, argument
5998 SUBROUTINE CSDTVCB(CSFVEC,DETVEC,IWAY,DTOCMT,ICTSDT, argument
6716 SUBROUTINE REF_OCCLS(IOCC_A,IOCC,IWAY,NGAS) argument
9263 SUBROUTINE CSDTVCMN(CSFVEC,DETVEC,SCR,IWAY,ICOPY,ISYM,ISPC, argument
10725 SUBROUTINE CSDTVC_CONF(C_SD,C_CSF,NOPEN,ISIGN,IAC,IWAY) argument
16028 SUBROUTINE PACK_TO_ACC_CONF(ICONFP,ICONFA,NOB,NOCOB,IWAY) argument
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| H A D | lucia_gencc5.F | 661 SUBROUTINE REFORM_HTYP(IHCAAB,IHOP,NOP,IWAY,NGAS,IDOREO,IREO) argument
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| H A D | lucia_hf.F | 6197 SUBROUTINE REF_AS_KAPPA(KAPPAP,KAPPAE,ISM,IWAY,IOOEX,NOOEX) argument
7665 SUBROUTINE REFORM_ANTISYM_AOMAT(APAK,ACOM,IDIAG_IS_IN_APAK,IWAY) argument
7703 SUBROUTINE TRIPAK_AO_MAT(AUTPAK,APAK,IWAY) argument
8440 SUBROUTINE GET_OCC_FOR_D(F,D,S,OCC,NOCC,IWAY) argument
8659 SUBROUTINE REF_GN_KAPPA(KAPPAP,KAPPAE,IAS,ISM,IWAY,IOOEX,NOOEX) argument
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/lucita/ |
| H A D | ciinfo.F | 648 SUBROUTINE GTSPGP(IEL,ISPGP,IWAY) argument
1221 SUBROUTINE MLSM(IML,IPARI,ISM,TYPE,IWAY) argument
1672 SUBROUTINE OCCLS(IWAY,NOCCLS,IOCCLS,NEL,NGAS,IGSMIN,IGSMAX, argument
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