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123456

/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dintd_mpolel.F247 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 …]
H A Dint_mpolel.F201 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 …]
H A Dintp_mpolel.F151 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 …]
H A Dintd_1eso.F57 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 …]
H A Dint_1eelec.F70 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 …]
H A Dintpd_1epe.F59 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 …]
H A Dint_giaoh11.F69 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 …]
H A Dint_1er.F60 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 …]
H A Dintd_1eh1.F234 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 …]
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 Dintp_mpole.F117 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dintd_mpolel.F247 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 …]
H A Dint_giaoh11.F69 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 …]
H A Dintd_1eso.F57 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 …]
H A Dint_1eelec.F70 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 …]
H A Dintpd_1epe.F59 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 …]
H A Dint_1er.F60 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 …]
H A Dintd_1eh1.F234 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 …]
H A Dintp_mpole.F117 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/
H A Ddim_1eelec.F52 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/
H A Ddim_1eelec.F52 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dint_giao_1ega.F1 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dint_giao_1ega.F1 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dint_1e_ga.F37 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dint_1e_ga.F37 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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