/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
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 | intd_1epot_cosmo.F | 215 jbas = j_basis + BASIS_HANDLE_OFFSET 264 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 275 jbas = lbas 280 jsbas = jbas 288 jgeom = ibs_geom(jbas) 289 jatom = (sf_ibs_cn2ce(jsh,jbas)) 385 & dbl_mb(mb_exndcf(jexp,jbas)), 386 & dbl_mb(mb_exndcf(jcf,jbas)), 406 & dbl_mb(mb_exndcf(jexp,jbas)), 407 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intd_1epot.F | 237 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 248 jbas = lbas 253 jsbas = jbas 261 jgeom = ibs_geom(jbas) 262 jatom = (sf_ibs_cn2ce(jsh,jbas)) 323 & dbl_mb(mb_exndcf(jexp,jbas)), 324 & dbl_mb(mb_exndcf(jcf,jbas)), 342 & dbl_mb(mb_exndcf(jexp,jbas)), 343 & dbl_mb(mb_exndcf(jcf,jbas)), 363 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intdd_1eov.F | 171 jbas = j_basis + BASIS_HANDLE_OFFSET 174 jatom = (sf_ibs_cn2ce(jsh,jbas)) 192 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 193 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 194 jgen = infbs_cont(CONT_NGEN,ucont,jbas) 195 jexp = infbs_cont(CONT_IEXP,ucont,jbas) 196 jcf = infbs_cont(CONT_ICFP,ucont,jbas) 198 jgeom = ibs_geom(jbas) 215 & dbl_mb(mb_exndcf(jexp,jbas)), 216 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | int_1e3ov.F | 58 integer ibas, jbas, kbas local 103 jbas = j_basis + BASIS_HANDLE_OFFSET 115 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 116 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 117 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 118 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 121 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 122 j_geom = ibs_geom(jbas) 148 & dbl_mb(mb_exndcf(j_iexp,jbas)), 149 & dbl_mb(mb_exndcf(j_icfp,jbas)), [all …]
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H A D | intdd_1eecp1.F | 169 jbas = j_basis + BASIS_HANDLE_OFFSET 180 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 182 jgen = infbs_cont(CONT_NGEN,ucont,jbas) 183 jexp = infbs_cont(CONT_IEXP,ucont,jbas) 186 jgeom = ibs_geom(jbas) 187 jatom = (sf_ibs_cn2ce(jsh,jbas)) 213 & dbl_mb(mb_exndcf(jexp,jbas)), 214 & dbl_mb(mb_exndcf(jcf,jbas)), 228 & dbl_mb(mb_exndcf(jexp,jbas)), 229 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intdd_1eh1.F | 177 jbas = j_basis + BASIS_HANDLE_OFFSET 188 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 189 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 190 jgen = infbs_cont(CONT_NGEN,ucont,jbas) 191 jexp = infbs_cont(CONT_IEXP,ucont,jbas) 192 jcf = infbs_cont(CONT_ICFP,ucont,jbas) 194 jgeom = ibs_geom(jbas) 195 jatom = (sf_ibs_cn2ce(jsh,jbas)) 218 & dbl_mb(mb_exndcf(jexp,jbas)), 219 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intd_1e3ov.F | 117 integer ibas, jbas, kbas local 152 jbas = j_basis + BASIS_HANDLE_OFFSET 164 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 165 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 166 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 167 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 168 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 170 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 171 j_geom = ibs_geom(jbas) 213 & dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | intd_1epot_cosmo.F | 215 jbas = j_basis + BASIS_HANDLE_OFFSET 264 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 275 jbas = lbas 280 jsbas = jbas 288 jgeom = ibs_geom(jbas) 289 jatom = (sf_ibs_cn2ce(jsh,jbas)) 385 & dbl_mb(mb_exndcf(jexp,jbas)), 386 & dbl_mb(mb_exndcf(jcf,jbas)), 406 & dbl_mb(mb_exndcf(jexp,jbas)), 407 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intd_1epot.F | 237 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 248 jbas = lbas 253 jsbas = jbas 261 jgeom = ibs_geom(jbas) 262 jatom = (sf_ibs_cn2ce(jsh,jbas)) 323 & dbl_mb(mb_exndcf(jexp,jbas)), 324 & dbl_mb(mb_exndcf(jcf,jbas)), 342 & dbl_mb(mb_exndcf(jexp,jbas)), 343 & dbl_mb(mb_exndcf(jcf,jbas)), 363 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intdd_1eov.F | 171 jbas = j_basis + BASIS_HANDLE_OFFSET 174 jatom = (sf_ibs_cn2ce(jsh,jbas)) 192 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 193 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 194 jgen = infbs_cont(CONT_NGEN,ucont,jbas) 195 jexp = infbs_cont(CONT_IEXP,ucont,jbas) 196 jcf = infbs_cont(CONT_ICFP,ucont,jbas) 198 jgeom = ibs_geom(jbas) 215 & dbl_mb(mb_exndcf(jexp,jbas)), 216 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | int_1e3ov.F | 58 integer ibas, jbas, kbas local 103 jbas = j_basis + BASIS_HANDLE_OFFSET 115 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 116 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 117 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 118 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 121 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 122 j_geom = ibs_geom(jbas) 148 & dbl_mb(mb_exndcf(j_iexp,jbas)), 149 & dbl_mb(mb_exndcf(j_icfp,jbas)), [all …]
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H A D | intdd_1eecp1.F | 169 jbas = j_basis + BASIS_HANDLE_OFFSET 180 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 182 jgen = infbs_cont(CONT_NGEN,ucont,jbas) 183 jexp = infbs_cont(CONT_IEXP,ucont,jbas) 186 jgeom = ibs_geom(jbas) 187 jatom = (sf_ibs_cn2ce(jsh,jbas)) 213 & dbl_mb(mb_exndcf(jexp,jbas)), 214 & dbl_mb(mb_exndcf(jcf,jbas)), 228 & dbl_mb(mb_exndcf(jexp,jbas)), 229 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intdd_1eh1.F | 177 jbas = j_basis + BASIS_HANDLE_OFFSET 188 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 189 jnp = infbs_cont(CONT_NPRIM,ucont,jbas) 190 jgen = infbs_cont(CONT_NGEN,ucont,jbas) 191 jexp = infbs_cont(CONT_IEXP,ucont,jbas) 192 jcf = infbs_cont(CONT_ICFP,ucont,jbas) 194 jgeom = ibs_geom(jbas) 195 jatom = (sf_ibs_cn2ce(jsh,jbas)) 218 & dbl_mb(mb_exndcf(jexp,jbas)), 219 & dbl_mb(mb_exndcf(jcf,jbas)), [all …]
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H A D | intd_1e3ov.F | 117 integer ibas, jbas, kbas 152 jbas = j_basis + BASIS_HANDLE_OFFSET 164 ucont = (sf_ibs_cn2ucn(jsh,jbas)) 165 Lj = infbs_cont(CONT_TYPE ,ucont,jbas) 166 j_prim = infbs_cont(CONT_NPRIM,ucont,jbas) 167 j_gen = infbs_cont(CONT_NGEN ,ucont,jbas) 168 j_iexp = infbs_cont(CONT_IEXP ,ucont,jbas) 170 j_cent = (sf_ibs_cn2ce(jsh,jbas)) 171 j_geom = ibs_geom(jbas) 213 & dbl_mb(mb_exndcf(j_iexp,jbas)), [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/ |
H A D | int_2c_ga.F | 1 subroutine int_2c_ga(ibas, jbas, g, integ_type, Alpha) argument 21 integer ibas, jbas ! [input] bra and ket basis sets 57 if (.not. bas_numcont(jbas, nshell_j)) call errquit 58 $ ('int_2c_ga: bas_numcont failed for jbas', jbas, BASIS_ERR) 90 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 91 $ call errquit('int_2c_ga: bas_cn2bfr ?', jbas, 98 call int_1eke (ibas, ishell, jbas, jshell, 101 call int_1epe (ibas, ishell, jbas, jshell, 104 call int_1eov (ibas, ishell, jbas, jshell, 107 call int_2e2c (ibas, ishell, jbas, jshell,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/ |
H A D | int_2c_ga.F | 1 subroutine int_2c_ga(ibas, jbas, g, integ_type, Alpha) argument 21 integer ibas, jbas ! [input] bra and ket basis sets 57 if (.not. bas_numcont(jbas, nshell_j)) call errquit 58 $ ('int_2c_ga: bas_numcont failed for jbas', jbas, BASIS_ERR) 90 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 91 $ call errquit('int_2c_ga: bas_cn2bfr ?', jbas, 98 call int_1eke (ibas, ishell, jbas, jshell, 101 call int_1epe (ibas, ishell, jbas, jshell, 104 call int_1eov (ibas, ishell, jbas, jshell, 107 call int_2e2c (ibas, ishell, jbas, jshell,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | int_dip_ga.F | 1 subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z) argument 14 integer ibas, jbas local 36 if(.not.bas_numcont(jbas,nshell_j))call errquit 41 call int_mem_dipole(max1e,mscratch,ibas,jbas,1) 61 if(.not.bas_cn2bfr(jbas,jshell,jlo,jhi)) 129 integer ibas, jbas local 156 if(.not.bas_numcont(jbas,nshell_j))call errquit 161 call int_mem_dipole(max1e,mscratch,ibas,jbas,2) 244 subroutine int_oct_ga(ibas, jbas, argument 259 integer ibas, jbas local [all …]
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H A D | print_1eints.F | 1 subroutine print_1eints(ibas, jbas, integ_type, oskel) argument 34 integer ibas, jbas ! [input] bra and ket basis sets 128 if (ibas.ne.jbas) call errquit 184 if (.not. bas_numcont(jbas, nshell_j)) call errquit 185 $ ('print_1eints: bas_numcont failed for jbas', jbas, 195 if (.not. bas_geom(jbas, jgeom)) call errquit 248 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 254 if (.not. bas_continfo(jbas,jshell,jtype, 260 if (.not. bas_cn2ce(jbas, jshell, jatom)) 306 call int_1eke (jbas, jshell, ibas, ishell, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | int_dip_ga.F | 1 subroutine int_dip_ga(ibas, jbas, g_x, g_y, g_z) argument 14 integer ibas, jbas local 36 if(.not.bas_numcont(jbas,nshell_j))call errquit 41 call int_mem_dipole(max1e,mscratch,ibas,jbas,1) 61 if(.not.bas_cn2bfr(jbas,jshell,jlo,jhi)) 129 integer ibas, jbas 156 if(.not.bas_numcont(jbas,nshell_j))call errquit 161 call int_mem_dipole(max1e,mscratch,ibas,jbas,2) 244 subroutine int_oct_ga(ibas, jbas, argument 259 integer ibas, jbas [all …]
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H A D | print_1eints.F | 1 subroutine print_1eints(ibas, jbas, integ_type, oskel) argument 34 integer ibas, jbas ! [input] bra and ket basis sets 128 if (ibas.ne.jbas) call errquit 184 if (.not. bas_numcont(jbas, nshell_j)) call errquit 185 $ ('print_1eints: bas_numcont failed for jbas', jbas, 195 if (.not. bas_geom(jbas, jgeom)) call errquit 248 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 254 if (.not. bas_continfo(jbas,jshell,jtype, 260 if (.not. bas_cn2ce(jbas, jshell, jatom)) 306 call int_1eke (jbas, jshell, ibas, ishell, [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/util/ |
H A D | int_1e_fde.F | 15 subroutine int_1e_fde(ibas, jbas, g, integ_type, oskel, fde_basis) argument 40 integer jbas !< [Input] ket basis sets 66 if (ibas.ne.jbas) call errquit 95 if (.not. bas_numcont(jbas, nshell_j)) call errquit 96 $ ('rhf_fock_1e: bas_numcont failed for jbas', jbas, 143 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 144 $ call errquit('int_1e_fde: bas_cn2bfr ?', jbas, 152 call int_1efde1(jbas, jshell, ibas, ishell,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/util/ |
H A D | int_1e_fde.F | 15 subroutine int_1e_fde(ibas, jbas, g, integ_type, oskel, fde_basis) argument 40 integer jbas !< [Input] ket basis sets 66 if (ibas.ne.jbas) call errquit 95 if (.not. bas_numcont(jbas, nshell_j)) call errquit 96 $ ('rhf_fock_1e: bas_numcont failed for jbas', jbas, 143 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 144 $ call errquit('int_1e_fde: bas_cn2bfr ?', jbas, 152 call int_1efde1(jbas, jshell, ibas, ishell,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | int_mpole_1ega.F | 1 subroutine int_mpole_1ega(ibas,jbas,g,integ_type,xyzpt,oskel) argument 23 integer ibas, jbas ! [input] bra and ket basis sets local 61 if (ibas.ne.jbas) call errquit 86 if (.not. bas_numcont(jbas, nshell_j)) call errquit 87 $ ('rhf_fock_1e: bas_numcont failed for jbas', jbas, 126 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 127 $ call errquit('int_1e_ga: bas_cn2bfr ?', jbas, 146 call int_mpolel(jbas,jshell,ibas,ishell,type,xyzpt,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | int_mpole_1ega.F | 1 subroutine int_mpole_1ega(ibas,jbas,g,integ_type,xyzpt,oskel) argument 23 integer ibas, jbas ! [input] bra and ket basis sets 61 if (ibas.ne.jbas) call errquit 86 if (.not. bas_numcont(jbas, nshell_j)) call errquit 87 $ ('rhf_fock_1e: bas_numcont failed for jbas', jbas, 126 if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi)) 127 $ call errquit('int_1e_ga: bas_cn2bfr ?', jbas, 146 call int_mpolel(jbas,jshell,ibas,ishell,type,xyzpt,
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