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Searched refs:tmp_basis (Results 1 – 9 of 9) sorted by relevance

/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/converter/
H A Dsiesta2qmc.cpp1053 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()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_methods.F234 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)
H A Dqs_kind_types.F2730 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)
H A Dmp2_optimize_ri_basis.F1205 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")
H A Dxas_tdp_atom.F248 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_methods.F234 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)
H A Dqs_kind_types.F2740 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)
H A Dmp2_optimize_ri_basis.F1205 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")
H A Dxas_tdp_atom.F246 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)