Home
last modified time | relevance | path

Searched refs:basis_a (Results 1 – 18 of 18) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_operators.F1049 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 …]
H A Dxas_tdp_integrals.F655 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 …]
H A Dqs_neighbor_lists.F1435 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_operators.F1050 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 …]
H A Dxas_tdp_utils.F1996 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 …]
H A Dqs_neighbor_lists.F1401 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
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/
H A Dhsosv1e1.cc46 const Ref<GaussianBasisSet> &basis_a, in HSOSV1Erep1Qtr() argument
56 basis = basis_a; in HSOSV1Erep1Qtr()
H A Dcsgrads2pdm.h68 const Ref<GaussianBasisSet> &basis_a,
H A Dhsosv1e1.h69 const Ref<GaussianBasisSet> &basis_a,
H A Dcsgrade12.h75 const Ref<GaussianBasisSet> &basis_a,
H A Dcsgrad34qb.h78 const Ref<GaussianBasisSet> &basis_a,
H A Dcsgrads2pdm.cc46 const Ref<GaussianBasisSet> &basis_a, in CSGradS2PDM() argument
56 basis = basis_a; in CSGradS2PDM()
H A Dcsgrade12.cc55 const Ref<GaussianBasisSet> &basis_a, in CSGradErep12Qtr() argument
69 basis = basis_a; in CSGradErep12Qtr()
H A Dcsgrad34qb.cc49 const Ref<GaussianBasisSet> &basis_a, in CSGrad34Qbtr() argument
64 basis = basis_a; in CSGrad34Qbtr()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/
H A Demd_similarity.cpp117 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/
H A Demd_similarity.cpp117 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()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/
H A Dsetup.py1309 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))
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/lcao/
H A Dtools.py23 basis_a = types2atomtypes(symbols, basis, 'dzp')
25 for symbol, type in zip(symbols, basis_a)]