| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_oce_methods.F | 115 … nprj=nprjla, ncgauprj=np_car, nsgauprj=np_sph, nsatbas=nsatbas, rcprj=rcprja, &
248 oces(ider)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) = &
249 oces(ider)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) + &
250 MATMUL(TRANSPOSE(csprj(1:np_sph, 1:nsatbas)), &
285 maxsoa, n, nsatbas, nseta, nsgfa local
300 CALL get_paw_proj_set(paw_proj_set=paw_proj_a, maxl=maxlprj, nsatbas=nsatbas, &
330 DO j = 1, nsatbas
521 nsatbas=nsatbas, &
528 nsobtot = nsatbas
701 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nbas, n2oindex=n2oindex)
[all …]
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| H A D | qs_rho_atom_methods.F | 492 n_cont_a, n_cont_b, nat_kind, natom, nimages, nkind, nsatbas, nsetc, nsoctot, nspins, & local
687 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
688 nsoctot = nsatbas
1002 natom, nsatbas, nsotot, nspins, num_pe local
1031 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas, nsotot=nsotot)
1074 ALLOCATE (rho_atom_set(iatom)%cpc_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
1075 rho_atom_set(iatom)%cpc_s(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
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| H A D | paw_proj_set_types.F | 71 INTEGER :: nsatbas component
770 paw_proj%nsatbas = mp
808 maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, & argument
816 … INTEGER, INTENT(OUT), OPTIONAL :: maxl, ncgauprj, nsgauprj, nsatbas, nsotot local
838 IF (PRESENT(nsatbas)) nsatbas = paw_proj_set%nsatbas
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| H A D | xray_diffraction.F | 513 json, la, lb, maxco, maxso, na, natom, nb, ncoa, ncob, ncotot, nkind, nsatbas, nset, & local
627 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex, nsatbas=nsatbas)
640 CALL reallocate(delta_cpc, 1, nsatbas, 1, nsatbas)
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| H A D | qs_linres_atom_current.F | 119 n_cont_b, nat, natom, nkind, nsatbas, nsgfa, nsgfb, nso, nsoctot, nspins, num_pe, & local
355 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
356 nsoctot = nsatbas
544 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
545 nsoctot = nsatbas
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_oce_methods.F | 90 maxder, maxlb, maxlprj, maxnprja, maxsoa, msab, n, ncob, np_car, np_sph, nsatbas, nseta, & local
120 … nprj=nprjla, ncgauprj=np_car, nsgauprj=np_sph, nsatbas=nsatbas, rcprj=rcprja, &
243 CALL dgemm("T", "N", nsatbas, nsgfb(jset), np_sph, &
280 maxsoa, n, nsatbas, nseta, nsgfa local
295 CALL get_paw_proj_set(paw_proj_set=paw_proj_a, maxl=maxlprj, nsatbas=nsatbas, &
325 DO j = 1, nsatbas
367 ncoa_sum, nkind, nlist, nneighbor, nsatbas, nseta, nsetb, nsgf_cnt, nsgfa, nsobtot local
466 nsatbas=nsatbas, &
473 nsobtot = nsatbas
663 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nbas, n2oindex=n2oindex)
[all …]
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| H A D | qs_rho_atom_methods.F | 481 n_cont_a, n_cont_b, nat_kind, natom, nimages, nkind, nsatbas, nsetc, nsoctot, nspins, & local
687 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
688 nsoctot = nsatbas
991 natom, nr, nsatbas, nsotot, nspins, & local
1029 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas, nsotot=nsotot)
1072 ALLOCATE (rho_atom_set(iatom)%cpc_h(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
1073 rho_atom_set(iatom)%cpc_s(ispin)%r_coef(1:nsatbas, 1:nsatbas), &
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| H A D | xray_diffraction.F | 512 json, la, lb, maxco, maxso, na, natom, nb, ncoa, ncob, ncotot, nkind, nsatbas, nset, & local
626 CALL get_paw_proj_set(paw_proj_set=paw_proj, o2nindex=o2nindex, nsatbas=nsatbas)
639 CALL reallocate(delta_cpc, 1, nsatbas, 1, nsatbas)
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| H A D | paw_proj_set_types.F | 71 INTEGER :: nsatbas component
768 paw_proj%nsatbas = mp
806 maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, & argument
814 … INTEGER, INTENT(OUT), OPTIONAL :: maxl, ncgauprj, nsgauprj, nsatbas, nsotot local
836 IF (PRESENT(nsatbas)) nsatbas = paw_proj_set%nsatbas
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| H A D | qs_linres_atom_current.F | 119 n_cont_b, nat, natom, nkind, nsatbas, nsgfa, nsgfb, nso, nsoctot, nspins, num_pe, & local
355 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
356 nsoctot = nsatbas
544 CALL get_paw_proj_set(paw_proj_set=paw_proj, nsatbas=nsatbas)
545 nsoctot = nsatbas
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