/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/converter/ |
H A D | siesta2qmc.cpp | 1053 Spline_basis_writer tmp_basis; in read_basis() local 1054 tmp_basis.label=*nm; in read_basis() 1081 tmp_basis.types.push_back("S"); in read_basis() 1084 tmp_basis.types.push_back("P_siesta"); in read_basis() 1087 tmp_basis.types.push_back("5D_siesta"); in read_basis() 1090 tmp_basis.types.push_back("7F_siesta"); in read_basis() 1110 tmp_basis.rad.push_back(rads); in read_basis() 1111 tmp_basis.vals.push_back(vals); in read_basis() 1113 basis.push_back(tmp_basis); in read_basis()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_methods.F | 234 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 241 NULLIFY (xas_atom_env, dft_control, matrix_ks, admm_env, qs_kind_set, tmp_basis) 488 CALL get_qs_kind(qs_kind_set(ikind), basis_set=tmp_basis, basis_type="ORB") 489 … CALL init_interaction_radii_orb_basis(tmp_basis, eps_pgf_orb=dft_control%qs_control%eps_pgf_orb) 529 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 538 NULLIFY (xas_tdp_section, at_kind_set, ind_of_kind, dft_control, qs_kind_set, tmp_basis) 680 CALL get_qs_kind(qs_kind_set(i), basis_set=tmp_basis, basis_type="ORB") 681 CALL init_interaction_radii_orb_basis(tmp_basis, eps_pgf_orb=xas_tdp_control%eps_pgf) 682 CALL get_qs_kind(qs_kind_set(i), basis_set=tmp_basis, basis_type="RI_XAS") 683 CALL init_interaction_radii_orb_basis(tmp_basis, eps_pgf_orb=xas_tdp_control%eps_pgf)
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H A D | qs_kind_types.F | 2730 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 2740 NULLIFY (tmp_basis) 2741 CALL get_basis_from_container(qs_kind%basis_sets, basis_set=tmp_basis, & 2763 CALL write_orb_basis_set(tmp_basis, output_unit, bstring) 2911 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 2932 NULLIFY (tmp_basis) 2933 CALL get_basis_from_container(qs_kind%basis_sets, basis_set=tmp_basis, & 2953 CALL write_gto_basis_set(tmp_basis, output_unit, bstring)
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H A D | mp2_optimize_ri_basis.F | 1205 TYPE(gto_basis_set_type), POINTER :: orb_basis_a, tmp_basis local 1527 NULLIFY (tmp_basis) 1528 CALL create_ri_basis(tmp_basis, RI_nset, RI_l_expo, RI_exponents) 1529 CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, tmp_basis, "RI_AUX")
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H A D | xas_tdp_atom.F | 248 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 253 NULLIFY (my_CG, qs_kind_set, tmp_basis, grid_atom, harmonics, qs_control, dft_control) 369 CALL get_qs_kind(qs_kind_set(ikind), basis_set=tmp_basis, basis_type="RI_XAS") 371 CALL get_qs_kind(qs_kind_set(ikind), basis_set=tmp_basis, basis_type="ORB") 373 CALL get_gto_basis_set(gto_basis_set=tmp_basis, maxl=maxl, kind_radius=kind_radius) 382 CALL get_maxl_CG(harmonics, tmp_basis, llmax, max_s_harm)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_tdp_methods.F | 234 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 241 NULLIFY (xas_atom_env, dft_control, matrix_ks, admm_env, qs_kind_set, tmp_basis) 488 CALL get_qs_kind(qs_kind_set(ikind), basis_set=tmp_basis, basis_type="ORB") 489 … CALL init_interaction_radii_orb_basis(tmp_basis, eps_pgf_orb=dft_control%qs_control%eps_pgf_orb) 529 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 538 NULLIFY (xas_tdp_section, at_kind_set, ind_of_kind, dft_control, qs_kind_set, tmp_basis) 680 CALL get_qs_kind(qs_kind_set(i), basis_set=tmp_basis, basis_type="ORB") 681 CALL init_interaction_radii_orb_basis(tmp_basis, eps_pgf_orb=xas_tdp_control%eps_pgf) 682 CALL get_qs_kind(qs_kind_set(i), basis_set=tmp_basis, basis_type="RI_XAS") 683 CALL init_interaction_radii_orb_basis(tmp_basis, eps_pgf_orb=xas_tdp_control%eps_pgf)
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H A D | qs_kind_types.F | 2740 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 2750 NULLIFY (tmp_basis) 2751 CALL get_basis_from_container(qs_kind%basis_sets, basis_set=tmp_basis, & 2771 CALL write_orb_basis_set(tmp_basis, output_unit, bstring) 2919 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 2940 NULLIFY (tmp_basis) 2941 CALL get_basis_from_container(qs_kind%basis_sets, basis_set=tmp_basis, & 2959 CALL write_gto_basis_set(tmp_basis, output_unit, bstring)
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H A D | mp2_optimize_ri_basis.F | 1205 TYPE(gto_basis_set_type), POINTER :: orb_basis_a, tmp_basis local 1527 NULLIFY (tmp_basis) 1528 CALL create_ri_basis(tmp_basis, RI_nset, RI_l_expo, RI_exponents) 1529 CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, tmp_basis, "RI_AUX")
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H A D | xas_tdp_atom.F | 246 TYPE(gto_basis_set_type), POINTER :: tmp_basis local 251 NULLIFY (my_CG, qs_kind_set, tmp_basis, grid_atom, harmonics, qs_control, dft_control) 367 CALL get_qs_kind(qs_kind_set(ikind), basis_set=tmp_basis, basis_type="RI_XAS") 369 CALL get_qs_kind(qs_kind_set(ikind), basis_set=tmp_basis, basis_type="ORB") 371 CALL get_gto_basis_set(gto_basis_set=tmp_basis, maxl=maxl, kind_radius=kind_radius) 380 CALL get_maxl_CG(harmonics, tmp_basis, llmax, max_s_harm)
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