/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | intd_mpolel.F | 247 jbas = j_basis + BASIS_HANDLE_OFFSET 270 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 271 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 272 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 273 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 274 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 275 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 276 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 277 j_geom = ibs_geom(jbas) 317 & dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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H A D | int_mpolel.F | 201 jbas = j_basis + BASIS_HANDLE_OFFSET 204 shells_ok = shells_ok .and. inline_chk_sh(jbas,jsh) 225 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 226 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 227 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 228 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 229 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 230 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 231 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 232 j_geom = ibs_geom(jbas) [all …]
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H A D | intp_mpolel.F | 151 jbas = j_basis + BASIS_HANDLE_OFFSET 173 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 174 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 175 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 176 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 177 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 178 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 179 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 180 j_geom = ibs_geom(jbas) 212 & xyz_new,dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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H A D | intd_1eso.F | 57 integer i_geom, j_geom, ibas, jbas, ucont 94 jbas = j_basis + BASIS_HANDLE_OFFSET 105 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 106 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 107 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 108 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 109 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 110 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 111 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 112 j_geom = ibs_geom(jbas) [all …]
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H A D | int_1eelec.F | 70 integer igeom, jgeom, ibas, jbas, ucont 100 jbas = j_basis + basis_handle_offset 111 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 112 jtype = infbs_cont(CONT_TYPE ,ucont,jbas) 113 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 114 jgen = infbs_cont(CONT_NGEN ,ucont,jbas) 115 jexp = infbs_cont(CONT_IEXP ,ucont,jbas) 117 jatom = (sf_ibs_cn2ce(jsh,jbas)) 118 jgeom = ibs_geom(jbas) 137 & dbl_mb(mb_exndcf(jexp,jbas)), [all …]
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H A D | intpd_1epe.F | 59 integer i_geom, j_geom, ibas, jbas, ucont, mynint 85 jbas = j_basis + BASIS_HANDLE_OFFSET 96 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 97 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 98 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 99 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 100 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 101 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 102 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 103 j_geom = ibs_geom(jbas) [all …]
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H A D | int_giaoh11.F | 69 integer igeom, jgeom, ibas, jbas, ucont 99 jbas = j_basis + basis_handle_offset 110 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 111 jtype = infbs_cont(CONT_TYPE ,ucont,jbas) 112 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 113 jgen = infbs_cont(CONT_NGEN ,ucont,jbas) 114 jexp = infbs_cont(CONT_IEXP ,ucont,jbas) 116 jatom = (sf_ibs_cn2ce(jsh,jbas)) 117 jgeom = ibs_geom(jbas) 136 & dbl_mb(mb_exndcf(jexp,jbas)), [all …]
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H A D | int_1er.F | 60 integer i_geom, j_geom, ibas, jbas, ucont 84 jbas = j_basis + BASIS_HANDLE_OFFSET 95 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 96 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 97 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 98 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 99 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 100 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 101 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 102 j_geom = ibs_geom(jbas) [all …]
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H A D | intd_1eh1.F | 234 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 245 jbas = lbas 250 jsbas = jbas 258 jgeom = ibs_geom(jbas) 259 jatom = (sf_ibs_cn2ce(jsh,jbas)) 291 & dbl_mb(mb_exndcf(jexp,jbas)), 292 & dbl_mb(mb_exndcf(jcf,jbas)), 309 & dbl_mb(mb_exndcf(jexp,jbas)), 310 & dbl_mb(mb_exndcf(jcf,jbas)), 328 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intpd_mpolel.F | 169 jbas = j_basis + BASIS_HANDLE_OFFSET 192 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 193 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 194 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 195 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 196 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 197 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 198 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 199 j_geom = ibs_geom(jbas) 242 & dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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H A D | intp_mpole.F | 117 jbas = j_basis + BASIS_HANDLE_OFFSET 139 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 140 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 141 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 142 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 143 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 144 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 145 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 146 j_geom = ibs_geom(jbas) 185 & xyz_new,dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | intd_mpolel.F | 247 jbas = j_basis + BASIS_HANDLE_OFFSET 270 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 271 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 272 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 273 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 274 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 275 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 276 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 277 j_geom = ibs_geom(jbas) 317 & dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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H A D | int_giaoh11.F | 69 integer igeom, jgeom, ibas, jbas, ucont local 99 jbas = j_basis + basis_handle_offset 110 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 111 jtype = infbs_cont(CONT_TYPE ,ucont,jbas) 112 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 113 jgen = infbs_cont(CONT_NGEN ,ucont,jbas) 114 jexp = infbs_cont(CONT_IEXP ,ucont,jbas) 116 jatom = (sf_ibs_cn2ce(jsh,jbas)) 117 jgeom = ibs_geom(jbas) 136 & dbl_mb(mb_exndcf(jexp,jbas)), [all …]
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H A D | intd_1eso.F | 57 integer i_geom, j_geom, ibas, jbas, ucont local 94 jbas = j_basis + BASIS_HANDLE_OFFSET 105 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 106 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 107 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 108 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 109 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 110 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 111 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 112 j_geom = ibs_geom(jbas) [all …]
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H A D | int_1eelec.F | 70 integer igeom, jgeom, ibas, jbas, ucont local 100 jbas = j_basis + basis_handle_offset 111 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 112 jtype = infbs_cont(CONT_TYPE ,ucont,jbas) 113 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 114 jgen = infbs_cont(CONT_NGEN ,ucont,jbas) 115 jexp = infbs_cont(CONT_IEXP ,ucont,jbas) 117 jatom = (sf_ibs_cn2ce(jsh,jbas)) 118 jgeom = ibs_geom(jbas) 137 & dbl_mb(mb_exndcf(jexp,jbas)), [all …]
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H A D | intpd_1epe.F | 59 integer i_geom, j_geom, ibas, jbas, ucont, mynint 85 jbas = j_basis + BASIS_HANDLE_OFFSET 96 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 97 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 98 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 99 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 100 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 101 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 102 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 103 j_geom = ibs_geom(jbas) [all …]
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H A D | int_1er.F | 60 integer i_geom, j_geom, ibas, jbas, ucont local 84 jbas = j_basis + BASIS_HANDLE_OFFSET 95 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 96 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 97 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 98 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 99 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 100 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 101 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 102 j_geom = ibs_geom(jbas) [all …]
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H A D | intd_1eh1.F | 234 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 245 jbas = lbas 250 jsbas = jbas 258 jgeom = ibs_geom(jbas) 259 jatom = (sf_ibs_cn2ce(jsh,jbas)) 291 & dbl_mb(mb_exndcf(jexp,jbas)), 292 & dbl_mb(mb_exndcf(jcf,jbas)), 309 & dbl_mb(mb_exndcf(jexp,jbas)), 310 & dbl_mb(mb_exndcf(jcf,jbas)), 328 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intp_mpole.F | 117 jbas = j_basis + BASIS_HANDLE_OFFSET 139 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 140 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 141 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 142 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 143 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 144 j_icfp = infbs_cont(CONT_ICFP ,ucont,jbas) 145 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 146 j_geom = ibs_geom(jbas) 185 & xyz_new,dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
H A D | dim_1eelec.F | 52 integer igeom, jgeom, ibas, jbas, ucont 82 jbas = j_basis + basis_handle_offset 93 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 94 jtype = infbs_cont(CONT_TYPE ,ucont,jbas) 95 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 96 jgen = infbs_cont(CONT_NGEN ,ucont,jbas) 97 jexp = infbs_cont(CONT_IEXP ,ucont,jbas) 99 jatom = (sf_ibs_cn2ce(jsh,jbas)) 100 jgeom = ibs_geom(jbas) 119 & dbl_mb(mb_exndcf(jexp,jbas)), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
H A D | dim_1eelec.F | 52 integer igeom, jgeom, ibas, jbas, ucont 82 jbas = j_basis + basis_handle_offset 93 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 94 jtype = infbs_cont(CONT_TYPE ,ucont,jbas) 95 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 96 jgen = infbs_cont(CONT_NGEN ,ucont,jbas) 97 jexp = infbs_cont(CONT_IEXP ,ucont,jbas) 99 jatom = (sf_ibs_cn2ce(jsh,jbas)) 100 jgeom = ibs_geom(jbas) 119 & dbl_mb(mb_exndcf(jexp,jbas)), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | int_giao_1ega.F | 1 subroutine int_giao_1ega(ibas,jbas,g,integ_type,xyzpt,nat, argument 25 integer ibas, jbas ! [input] bra and ket basis sets 73 if (ibas.ne.jbas) call errquit 133 if (.not. bas_numcont(jbas, nshell_j)) call errquit 134 $ ('rhf_fock_1e: bas_numcont failed for jbas', jbas, 233 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 271 call int_dso (jbas, jshell, ibas, ishell, 275 call int_pso (jbas, jshell, ibas, ishell, 279 call int_1eelec(jbas, jshell, ibas,ishell, 283 call int_1eelec(jbas, jshell, ibas,ishell, [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | int_giao_1ega.F | 1 subroutine int_giao_1ega(ibas,jbas,g,integ_type,xyzpt,nat, argument 25 integer ibas, jbas ! [input] bra and ket basis sets 73 if (ibas.ne.jbas) call errquit 133 if (.not. bas_numcont(jbas, nshell_j)) call errquit 134 $ ('rhf_fock_1e: bas_numcont failed for jbas', jbas, 233 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 271 call int_dso (jbas, jshell, ibas, ishell, 275 call int_pso (jbas, jshell, ibas, ishell, 279 call int_1eelec(jbas, jshell, ibas,ishell, 283 call int_1eelec(jbas, jshell, ibas,ishell, [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | int_1e_ga.F | 37 subroutine int_1e_ga(ibas, jbas, g, integ_type, oskel) argument 63 integer jbas !< [Input] ket basis sets 90 if (ibas.ne.jbas) call errquit 129 if (ibas.ne.jbas) call errquit 140 if (ibas.ne.jbas) call errquit 149 call int_1e_ooldga(ibas, jbas, g, integ_type1, oskel) 157 call int_1e_oldga(ibas, jbas, g, integ_type1, oskel) 228 if (ibas.ne.jbas) call errquit 294 if (.not. bas_numcont(jbas, nshell_j)) call errquit 540 if(ibas.ne.jbas) then [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | int_1e_ga.F | 37 subroutine int_1e_ga(ibas, jbas, g, integ_type, oskel) argument 63 integer jbas !< [Input] ket basis sets 90 if (ibas.ne.jbas) call errquit 129 if (ibas.ne.jbas) call errquit 140 if (ibas.ne.jbas) call errquit 149 call int_1e_ooldga(ibas, jbas, g, integ_type1, oskel) 157 call int_1e_oldga(ibas, jbas, g, integ_type1, oskel) 228 if (ibas.ne.jbas) call errquit 294 if (.not. bas_numcont(jbas, nshell_j)) call errquit 540 if(ibas.ne.jbas) then [all …]
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