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123456

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dintpd_mpolel.F169 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 …]
H A Dintd_1epot_cosmo.F215 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 …]
H A Dintd_1epot.F237 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 …]
H A Dintdd_1eov.F171 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 …]
H A Dint_1e3ov.F58 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 …]
H A Dintdd_1eecp1.F169 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 …]
H A Dintdd_1eh1.F177 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 …]
H A Dintd_1e3ov.F117 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dintd_1epot_cosmo.F215 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 …]
H A Dintd_1epot.F237 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 …]
H A Dintdd_1eov.F171 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 …]
H A Dint_1e3ov.F58 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 …]
H A Dintdd_1eecp1.F169 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 …]
H A Dintdd_1eh1.F177 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 …]
H A Dintd_1e3ov.F117 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/util/
H A Dint_2c_ga.F1 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/util/
H A Dint_2c_ga.F1 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dint_dip_ga.F1 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 …]
H A Dprint_1eints.F1 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dint_dip_ga.F1 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 …]
H A Dprint_1eints.F1 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/util/
H A Dint_1e_fde.F15 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/util/
H A Dint_1e_fde.F15 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dint_mpole_1ega.F1 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dint_mpole_1ega.F1 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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