| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | lri_optimize_ri_basis.F | 669 ksgfb, lsgfb, mepos, nba, nbb, nfa, nfb, nkind, nlist, nn, nneighbor, nspin, nthread local
750 DO lsgfb = 1, nbb
751 rhoexact_sq = rhoexact_sq + pbij(ksgfb, isgfa)*pbij(lsgfb, jsgfa) &
752 *lriir%soaabb(isgfa, jsgfa, ksgfb, lsgfb)
761 DO lsgfb = 1, nbb
762 rhoexact_sq = rhoexact_sq + pbij(isgfa, ksgfb)*pbij(jsgfa, lsgfb) &
763 *lriir%soaabb(isgfa, jsgfa, ksgfb, lsgfb)
779 DO lsgfb = 1, nfb
780 rhofit_sq = rhofit_sq + lrho%avec(nfa + ksgfb)*lrho%avec(nfa + lsgfb) &
781 *lri_env%bas_prop(jkind)%ri_ovlp(ksgfb, lsgfb)
|
| H A D | qs_oce_methods.F | 84 jc, jset, lds, lm, lpoint, lprj, lsgfb, lsgfb_cnt, lshell, lx, ly, lz, m, m1, maxcob, & local
159 lsgfb = isgfb - 1 + nsgfb(jset)
160 DO jc = isgfb, lsgfb
176 lsgfb = isgfb - 1 + nsgfb(jset)
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | lri_optimize_ri_basis.F | 669 ksgfb, lsgfb, mepos, nba, nbb, nfa, nfb, nkind, nlist, nn, nneighbor, nspin, nthread local
750 DO lsgfb = 1, nbb
751 rhoexact_sq = rhoexact_sq + pbij(ksgfb, isgfa)*pbij(lsgfb, jsgfa) &
752 *lriir%soaabb(isgfa, jsgfa, ksgfb, lsgfb)
761 DO lsgfb = 1, nbb
762 rhoexact_sq = rhoexact_sq + pbij(isgfa, ksgfb)*pbij(jsgfa, lsgfb) &
763 *lriir%soaabb(isgfa, jsgfa, ksgfb, lsgfb)
779 DO lsgfb = 1, nfb
780 rhofit_sq = rhofit_sq + lrho%avec(nfa + ksgfb)*lrho%avec(nfa + lsgfb) &
781 *lri_env%bas_prop(jkind)%ri_ovlp(ksgfb, lsgfb)
|
| H A D | qs_oce_methods.F | 89 jc, jset, lds, lm, lpoint, lprj, lsgfb, lsgfb_cnt, lshell, lx, ly, lz, m, m1, maxcob, & local
164 lsgfb = isgfb - 1 + nsgfb(jset)
165 DO jc = isgfb, lsgfb
181 lsgfb = isgfb - 1 + nsgfb(jset)
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/shg_int/ |
| H A D | construct_shg.F | 508 lsgfa, lsgfb, mai, mbj local
516 lsgfb = fsgfb + 2*lbj
570 lsgfa, lsgfb local
579 lsgfb = fsgfb + 2*lbj
591 dsab(fsgfa:lsgfa, fsgfb:lsgfb, i) = dsab(fsgfa:lsgfa, fsgfb:lsgfb, i) &
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/shg_int/ |
| H A D | construct_shg.F | 508 lsgfa, lsgfb, mai, mbj local
516 lsgfb = fsgfb + 2*lbj
570 lsgfa, lsgfb local
579 lsgfb = fsgfb + 2*lbj
591 dsab(fsgfa:lsgfa, fsgfb:lsgfb, i) = dsab(fsgfa:lsgfa, fsgfb:lsgfb, i) &
|