/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_operators.F | 1049 ebas = (basis_a%basis_type == basis_b%basis_type) 1054 SELECT CASE (basis_a%basis_type) 1059 na = basis_a%nbas(l) 1065 na = basis_a%nbas(l) 1067 ma = basis_a%nprim(l) 1077 na = basis_a%nbas(l) 1085 na = basis_a%nbas(l) 1089 … ovlap(i, j, l) = integrate_grid(basis_a%bf(:, i, l), basis_b%bf(:, j, l), basis_a%grid) 1095 CPASSERT(atom_compare_grids(basis_a%grid, basis_b%grid)) 1097 na = basis_a%nbas(l) [all …]
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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 701 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN 703 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind)) 757 SUBROUTINE build_xas_tdp_3c_nl(ac_list, basis_a, basis_c, op_type, qs_env, excited_atoms, & argument 762 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_c local 807 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN 809 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind)) 826 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) a_present(ikind) = .TRUE. 833 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN [all …]
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H A D | qs_neighbor_lists.F | 1435 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b local 1441 basis_a => basis_set_a 1470 nkind = SIZE(basis_a) 1478 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN 1480 abas => basis_a(ikind)%gto_basis_set
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_operators.F | 1050 ebas = (basis_a%basis_type == basis_b%basis_type) 1055 SELECT CASE (basis_a%basis_type) 1060 na = basis_a%nbas(l) 1066 na = basis_a%nbas(l) 1068 ma = basis_a%nprim(l) 1078 na = basis_a%nbas(l) 1086 na = basis_a%nbas(l) 1090 … ovlap(i, j, l) = integrate_grid(basis_a%bf(:, i, l), basis_b%bf(:, j, l), basis_a%grid) 1096 CPASSERT(atom_compare_grids(basis_a%grid, basis_b%grid)) 1098 na = basis_a%nbas(l) [all …]
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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 2042 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN 2044 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind)) 2098 SUBROUTINE build_xas_tdp_3c_nl(ac_list, basis_a, basis_c, op_type, qs_env, excited_atoms, & argument 2103 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_c local 2148 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN 2150 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind)) 2167 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) a_present(ikind) = .TRUE. 2174 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN [all …]
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H A D | qs_neighbor_lists.F | 1401 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_a, basis_b local 1407 basis_a => basis_set_a 1436 nkind = SIZE(basis_a) 1444 IF (ASSOCIATED(basis_a(ikind)%gto_basis_set)) THEN 1446 abas => basis_a(ikind)%gto_basis_set
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/ |
H A D | hsosv1e1.cc | 46 const Ref<GaussianBasisSet> &basis_a, in HSOSV1Erep1Qtr() argument 56 basis = basis_a; in HSOSV1Erep1Qtr()
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H A D | csgrads2pdm.h | 68 const Ref<GaussianBasisSet> &basis_a,
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H A D | hsosv1e1.h | 69 const Ref<GaussianBasisSet> &basis_a,
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H A D | csgrade12.h | 75 const Ref<GaussianBasisSet> &basis_a,
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H A D | csgrad34qb.h | 78 const Ref<GaussianBasisSet> &basis_a,
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H A D | csgrads2pdm.cc | 46 const Ref<GaussianBasisSet> &basis_a, in CSGradS2PDM() argument 56 basis = basis_a; in CSGradS2PDM()
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H A D | csgrade12.cc | 55 const Ref<GaussianBasisSet> &basis_a, in CSGradErep12Qtr() argument 69 basis = basis_a; in CSGradErep12Qtr()
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H A D | csgrad34qb.cc | 49 const Ref<GaussianBasisSet> &basis_a, in CSGrad34Qbtr() argument 64 basis = basis_a; in CSGrad34Qbtr()
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/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 136 fill_mesh(basis_a,P_a,rad,angmesh,emd_a); in emd_overlap() 234 arma::cube emd_overlap_semi(const BasisSet & basis_a, const arma::cx_mat & P_a, const BasisSet & ba… in emd_overlap_semi() argument 261 emd_a[lm_offset(l,m)]=evaluate_projection(basis_a,P_a,rad,l,m); in emd_overlap_semi()
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/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 136 fill_mesh(basis_a,P_a,rad,angmesh,emd_a); in emd_overlap() 234 arma::cube emd_overlap_semi(const BasisSet & basis_a, const arma::cx_mat & P_a, const BasisSet & ba… in emd_overlap_semi() argument 261 emd_a[lm_offset(l,m)]=evaluate_projection(basis_a,P_a,rad,l,m); in emd_overlap_semi()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/ |
H A D | setup.py | 1309 basis_a = types2atomtypes(symbols, basis_sets, default=None) 1327 basis = basis_a[a] 1348 basis_a[a] = fullname 1355 self.id_a = list(zip(Z_a, type_a, basis_a))
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcao/ |
H A D | tools.py | 23 basis_a = types2atomtypes(symbols, basis, 'dzp') 25 for symbol, type in zip(symbols, basis_a)]
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