/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/ |
H A D | int_rel_init.F | 27 integer i,lbas,sbas,nucontl,nuconts,iucontl,iuconts,iexpl, 93 3 sbas = sc_bsh + BASIS_HANDLE_OFFSET 94 nuconts = infbs_head(HEAD_NCONT,sbas) 111 if ((type.ne.infbs_cont(CONT_TYPE,iuconts,sbas)) .or. 115 iexps = infbs_cont(CONT_IEXP,iuconts,sbas) 118 xs = dbl_mb(mb_exndcf(iexps+i,sbas)) 193 if ((type.ne.infbs_cont(CONT_TYPE,iucontl,sbas)) .or. 195 & (ngen.ne.infbs_cont(CONT_NGEN, iucontl,sbas)) .or. 196 & (bastag.ne.infbs_cont(CONT_TAG, iucontl,sbas))) 200 iexps = infbs_cont(CONT_IEXP,iucontl,sbas) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/ |
H A D | int_rel_init.F | 27 integer i,lbas,sbas,nucontl,nuconts,iucontl,iuconts,iexpl, 93 3 sbas = sc_bsh + BASIS_HANDLE_OFFSET 94 nuconts = infbs_head(HEAD_NCONT,sbas) 111 if ((type.ne.infbs_cont(CONT_TYPE,iuconts,sbas)) .or. 115 iexps = infbs_cont(CONT_IEXP,iuconts,sbas) 118 xs = dbl_mb(mb_exndcf(iexps+i,sbas)) 193 if ((type.ne.infbs_cont(CONT_TYPE,iucontl,sbas)) .or. 195 & (ngen.ne.infbs_cont(CONT_NGEN, iucontl,sbas)) .or. 196 & (bastag.ne.infbs_cont(CONT_TAG, iucontl,sbas))) 200 iexps = infbs_cont(CONT_IEXP,iucontl,sbas) [all …]
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
H A D | fileIO.f90 | 431 …if (ishtyp5D==-2) sbas(:,ipos5D:ipos5D+numshorb5D-1)=matmul(sbas(:,ipos6D:ipos6D+numshorb6D-1),con… 432 …if (ishtyp5D==-3) sbas(:,ipos5D:ipos5D+numshorb5D-1)=matmul(sbas(:,ipos6D:ipos6D+numshorb6D-1),con… 433 …if (ishtyp5D==-4) sbas(:,ipos5D:ipos5D+numshorb5D-1)=matmul(sbas(:,ipos6D:ipos6D+numshorb6D-1),con… 434 …if (ishtyp5D==-5) sbas(:,ipos5D:ipos5D+numshorb5D-1)=matmul(sbas(:,ipos6D:ipos6D+numshorb6D-1),con… 477 sbas5D=sbas(1:nbasis5D,1:nbasis5D) 509 deallocate(sbas) 510 allocate(sbas(nbasis,nbasis)) 511 sbas=sbas5D 3095 deallocate(sbas) 3096 allocate(sbas(nbasis,nbasis)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
H A D | kgdtest.F | 654 integer i_eri,i,abas,sbas local 690 sbas = sc_bsh + BASIS_HANDLE_OFFSET 710 icfs = infbs_cont(CONT_ICFP ,ucont,sbas) 726 jcfs = infbs_cont(CONT_ICFP ,ucont,sbas) 741 kcfs = infbs_cont(CONT_ICFP ,ucont,sbas) 756 lcfs = infbs_cont(CONT_ICFP ,ucont,sbas) 1021 integer abas,sbas,i_cs,j_cs,k_cs,l_cs local 1057 sbas = sc_bsh + BASIS_HANDLE_OFFSET 1074 icfs = infbs_cont(CONT_ICFP ,ucont,sbas) 1088 jcfs = infbs_cont(CONT_ICFP ,ucont,sbas) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
H A D | kgdtest.F | 654 integer i_eri,i,abas,sbas 690 sbas = sc_bsh + BASIS_HANDLE_OFFSET 710 icfs = infbs_cont(CONT_ICFP ,ucont,sbas) 726 jcfs = infbs_cont(CONT_ICFP ,ucont,sbas) 741 kcfs = infbs_cont(CONT_ICFP ,ucont,sbas) 756 lcfs = infbs_cont(CONT_ICFP ,ucont,sbas) 1021 integer abas,sbas,i_cs,j_cs,k_cs,l_cs 1057 sbas = sc_bsh + BASIS_HANDLE_OFFSET 1074 icfs = infbs_cont(CONT_ICFP ,ucont,sbas) 1088 jcfs = infbs_cont(CONT_ICFP ,ucont,sbas) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_mpole.F | 100 integer ibas, isbas, jbas, jsbas, lbas, sbas, abas local 149 sbas = sc_bsh + BASIS_HANDLE_OFFSET 174 isbas = sbas 204 jsbas = sbas
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H A D | int_1estv.F | 124 integer lbas, sbas, abas, isbas, jsbas local 169 sbas = sc_bsh + BASIS_HANDLE_OFFSET 182 isbas = sbas 212 jsbas = sbas 859 sbas = sc_bsh + BASIS_HANDLE_OFFSET 872 isbas = sbas 902 jsbas = sbas 1247 isbas = sbas 1277 jsbas = sbas 1647 isbas = sbas [all …]
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H A D | intd_1eov.F | 161 integer lbas, sbas, abas local 194 sbas = sc_bsh + BASIS_HANDLE_OFFSET 207 isbas = sbas 236 jsbas = sbas
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H A D | intd_1eke.F | 156 integer lbas, sbas, abas local 189 sbas = sc_bsh + BASIS_HANDLE_OFFSET 202 isbas = sbas 231 jsbas = sbas
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H A D | intd_1epot_cosmo.F | 197 integer lbas, sbas, abas local 227 sbas = sc_bsh + BASIS_HANDLE_OFFSET 240 isbas = sbas 270 jsbas = sbas
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H A D | intd_1eh1.F | 172 integer lbas, sbas, abas local 197 sbas = sc_bsh + BASIS_HANDLE_OFFSET 210 isbas = sbas 240 jsbas = sbas
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H A D | intd_1epot.F | 170 integer lbas, sbas, abas local 200 sbas = sc_bsh + BASIS_HANDLE_OFFSET 213 isbas = sbas 243 jsbas = sbas
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H A D | int_2e3c.F | 103 integer sbas, abas, kets, c_icfps, d_icfps local 209 sbas = sc_bsh + BASIS_HANDLE_OFFSET 211 kets = sbas
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H A D | int_2e4c.F | 141 integer sbas, abas, bras, kets local 258 sbas = sc_bsh + BASIS_HANDLE_OFFSET 260 bras = sbas 261 kets = sbas
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H A D | intd_2e4c.F | 134 integer sbas, abas, bras, kets local 193 sbas = sc_bsh + BASIS_HANDLE_OFFSET 195 bras = sbas 196 kets = sbas
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_mpole.F | 100 integer ibas, isbas, jbas, jsbas, lbas, sbas, abas 149 sbas = sc_bsh + BASIS_HANDLE_OFFSET 174 isbas = sbas 204 jsbas = sbas
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H A D | int_1estv.F | 124 integer lbas, sbas, abas, isbas, jsbas 169 sbas = sc_bsh + BASIS_HANDLE_OFFSET 182 isbas = sbas 212 jsbas = sbas 859 sbas = sc_bsh + BASIS_HANDLE_OFFSET 872 isbas = sbas 902 jsbas = sbas 1247 isbas = sbas 1277 jsbas = sbas 1647 isbas = sbas [all …]
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H A D | intd_1epot_cosmo.F | 197 integer lbas, sbas, abas 227 sbas = sc_bsh + BASIS_HANDLE_OFFSET 240 isbas = sbas 270 jsbas = sbas
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H A D | intd_1eke.F | 156 integer lbas, sbas, abas 189 sbas = sc_bsh + BASIS_HANDLE_OFFSET 202 isbas = sbas 231 jsbas = sbas
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H A D | intd_1eov.F | 161 integer lbas, sbas, abas local 194 sbas = sc_bsh + BASIS_HANDLE_OFFSET 207 isbas = sbas 236 jsbas = sbas
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H A D | intd_1eh1.F | 172 integer lbas, sbas, abas 197 sbas = sc_bsh + BASIS_HANDLE_OFFSET 210 isbas = sbas 240 jsbas = sbas
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H A D | intd_1epot.F | 170 integer lbas, sbas, abas local 200 sbas = sc_bsh + BASIS_HANDLE_OFFSET 213 isbas = sbas 243 jsbas = sbas
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H A D | int_2e3c.F | 103 integer sbas, abas, kets, c_icfps, d_icfps 209 sbas = sc_bsh + BASIS_HANDLE_OFFSET 211 kets = sbas
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H A D | int_2e4c.F | 141 integer sbas, abas, bras, kets 258 sbas = sc_bsh + BASIS_HANDLE_OFFSET 260 bras = sbas 261 kets = sbas
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H A D | intd_2e4c.F | 134 integer sbas, abas, bras, kets 193 sbas = sc_bsh + BASIS_HANDLE_OFFSET 195 bras = sbas 196 kets = sbas
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