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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/rel/
H A Dint_rel_init.F27 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/rel/
H A Dint_rel_init.F27 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 …]
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A DfileIO.f90431 …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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/
H A Dkgdtest.F654 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Dkgdtest.F654 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_mpole.F100 integer ibas, isbas, jbas, jsbas, lbas, sbas, abas local
149 sbas = sc_bsh + BASIS_HANDLE_OFFSET
174 isbas = sbas
204 jsbas = sbas
H A Dint_1estv.F124 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 …]
H A Dintd_1eov.F161 integer lbas, sbas, abas local
194 sbas = sc_bsh + BASIS_HANDLE_OFFSET
207 isbas = sbas
236 jsbas = sbas
H A Dintd_1eke.F156 integer lbas, sbas, abas local
189 sbas = sc_bsh + BASIS_HANDLE_OFFSET
202 isbas = sbas
231 jsbas = sbas
H A Dintd_1epot_cosmo.F197 integer lbas, sbas, abas local
227 sbas = sc_bsh + BASIS_HANDLE_OFFSET
240 isbas = sbas
270 jsbas = sbas
H A Dintd_1eh1.F172 integer lbas, sbas, abas local
197 sbas = sc_bsh + BASIS_HANDLE_OFFSET
210 isbas = sbas
240 jsbas = sbas
H A Dintd_1epot.F170 integer lbas, sbas, abas local
200 sbas = sc_bsh + BASIS_HANDLE_OFFSET
213 isbas = sbas
243 jsbas = sbas
H A Dint_2e3c.F103 integer sbas, abas, kets, c_icfps, d_icfps local
209 sbas = sc_bsh + BASIS_HANDLE_OFFSET
211 kets = sbas
H A Dint_2e4c.F141 integer sbas, abas, bras, kets local
258 sbas = sc_bsh + BASIS_HANDLE_OFFSET
260 bras = sbas
261 kets = sbas
H A Dintd_2e4c.F134 integer sbas, abas, bras, kets local
193 sbas = sc_bsh + BASIS_HANDLE_OFFSET
195 bras = sbas
196 kets = sbas
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dint_mpole.F100 integer ibas, isbas, jbas, jsbas, lbas, sbas, abas
149 sbas = sc_bsh + BASIS_HANDLE_OFFSET
174 isbas = sbas
204 jsbas = sbas
H A Dint_1estv.F124 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 …]
H A Dintd_1epot_cosmo.F197 integer lbas, sbas, abas
227 sbas = sc_bsh + BASIS_HANDLE_OFFSET
240 isbas = sbas
270 jsbas = sbas
H A Dintd_1eke.F156 integer lbas, sbas, abas
189 sbas = sc_bsh + BASIS_HANDLE_OFFSET
202 isbas = sbas
231 jsbas = sbas
H A Dintd_1eov.F161 integer lbas, sbas, abas local
194 sbas = sc_bsh + BASIS_HANDLE_OFFSET
207 isbas = sbas
236 jsbas = sbas
H A Dintd_1eh1.F172 integer lbas, sbas, abas
197 sbas = sc_bsh + BASIS_HANDLE_OFFSET
210 isbas = sbas
240 jsbas = sbas
H A Dintd_1epot.F170 integer lbas, sbas, abas local
200 sbas = sc_bsh + BASIS_HANDLE_OFFSET
213 isbas = sbas
243 jsbas = sbas
H A Dint_2e3c.F103 integer sbas, abas, kets, c_icfps, d_icfps
209 sbas = sc_bsh + BASIS_HANDLE_OFFSET
211 kets = sbas
H A Dint_2e4c.F141 integer sbas, abas, bras, kets
258 sbas = sc_bsh + BASIS_HANDLE_OFFSET
260 bras = sbas
261 kets = sbas
H A Dintd_2e4c.F134 integer sbas, abas, bras, kets
193 sbas = sc_bsh + BASIS_HANDLE_OFFSET
195 bras = sbas
196 kets = sbas

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