| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | atom_operators.F | 1041 SUBROUTINE atom_basis_projection_overlap(ovlap, basis_a, basis_b) argument
1049 ebas = (basis_a%basis_type == basis_b%basis_type)
1060 nb = basis_b%nbas(l)
1066 nb = basis_b%nbas(l)
1068 mb = basis_b%nprim(l)
1078 nb = basis_b%nbas(l)
1080 basis_a%ns(1:na, l), basis_b%as(1:nb, l))
1083 CPASSERT(atom_compare_grids(basis_a%grid, basis_b%grid))
1086 nb = basis_b%nbas(l)
1095 CPASSERT(atom_compare_grids(basis_a%grid, basis_b%grid))
[all …]
|
| H A D | qs_neighbor_lists.F | 1435 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b local
1443 basis_b => basis_set_b
1446 basis_b => basis_set_a
1483 IF (ASSOCIATED(basis_b(ikind)%gto_basis_set)) THEN
1485 bbas => basis_b(ikind)%gto_basis_set
|
| H A D | xas_tdp_integrals.F | 655 SUBROUTINE build_xas_tdp_ovlp_nl(ab_list, basis_a, basis_b, qs_env, excited_atoms, ext_dist2d) argument
659 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b local
706 IF (ASSOCIATED(basis_b(ikind)%gto_basis_set)) THEN
708 CALL get_gto_basis_set(basis_b(ikind)%gto_basis_set, kind_radius=b_radius(ikind))
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | atom_operators.F | 1042 SUBROUTINE atom_basis_projection_overlap(ovlap, basis_a, basis_b) argument
1050 ebas = (basis_a%basis_type == basis_b%basis_type)
1061 nb = basis_b%nbas(l)
1067 nb = basis_b%nbas(l)
1069 mb = basis_b%nprim(l)
1079 nb = basis_b%nbas(l)
1081 basis_a%ns(1:na, l), basis_b%as(1:nb, l))
1084 CPASSERT(atom_compare_grids(basis_a%grid, basis_b%grid))
1087 nb = basis_b%nbas(l)
1096 CPASSERT(atom_compare_grids(basis_a%grid, basis_b%grid))
[all …]
|
| H A D | qs_neighbor_lists.F | 1401 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b local
1409 basis_b => basis_set_b
1412 basis_b => basis_set_a
1449 IF (ASSOCIATED(basis_b(ikind)%gto_basis_set)) THEN
1451 bbas => basis_b(ikind)%gto_basis_set
|
| H A D | xas_tdp_utils.F | 1996 SUBROUTINE build_xas_tdp_ovlp_nl(ab_list, basis_a, basis_b, qs_env, excited_atoms, ext_dist2d) argument
2000 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b local
2047 IF (ASSOCIATED(basis_b(ikind)%gto_basis_set)) THEN
2049 CALL get_gto_basis_set(basis_b(ikind)%gto_basis_set, kind_radius=b_radius(ikind))
|
| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/ |
| H A D | emd_similarity.cpp | 117 arma::cube emd_overlap(const BasisSet & basis_a, const arma::cx_mat & P_a, const BasisSet & basis_b… in emd_overlap() argument
146 fill_mesh(basis_b,P_b,rad,angmesh,emd_b); in emd_overlap()
234 …emi(const BasisSet & basis_a, const arma::cx_mat & P_a, const BasisSet & basis_b, const arma::cx_m… in emd_overlap_semi() argument
271 emd_b[lm_offset(l,m)]=evaluate_projection(basis_b,P_b,rad,l,m); in emd_overlap_semi()
|
| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/ |
| H A D | emd_similarity.cpp | 117 arma::cube emd_overlap(const BasisSet & basis_a, const arma::cx_mat & P_a, const BasisSet & basis_b… in emd_overlap() argument
146 fill_mesh(basis_b,P_b,rad,angmesh,emd_b); in emd_overlap()
234 …emi(const BasisSet & basis_a, const arma::cx_mat & P_a, const BasisSet & basis_b, const arma::cx_m… in emd_overlap_semi() argument
271 emd_b[lm_offset(l,m)]=evaluate_projection(basis_b,P_b,rad,l,m); in emd_overlap_semi()
|