basis_set_ri (reference) in projects: dports

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Searched refs:basis_set_ri (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	xas_tdp_integrals.F	1085 ALLOCATE (basis_set_ri(nkind)) 1087 CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set) 1092 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, & 1097 basis_set_orb, basis_set_ri, qs_env) 1104 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, & 1119 basis_set_ri, xas_tdp_control%ri_m_potential, qs_env, & 1126 DEALLOCATE (basis_set_ri, basis_set_orb) 1172 ALLOCATE (basis_set_ri(nkind)) 1174 CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set) 1211 basis_set_ri, pot, qs_env, only_bc_same_center=.TRUE.) [all …]
H A D	xas_tdp_atom.F	679 SUBROUTINE get_exat_ri_sinv(ri_sinv, whole_s, neighbors, idx_to_nb, basis_set_ri, qs_env) argument 683 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri local 889 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_orb, basis_set_ri local 919 ALLOCATE (basis_set_ri(nkind)) 921 CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set) 925 CALL build_xas_tdp_ovlp_nl(sab_ri, basis_set_ri, basis_set_ri, qs_env) 926 CALL build_overlap_matrix_simple(qs_env%ks_env, overlap, basis_set_ri, basis_set_ri, sab_ri) 994 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, do_potential_id, & 997 basis_set_ri, qs_env) 1003 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, do_potential_id, & [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	xas_tdp_atom.F	681 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_ri local 878 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_orb, basis_set_ri local 911 ALLOCATE (basis_set_ri(nkind)) 913 CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set) 917 CALL build_xas_tdp_ovlp_nl(sab_ri, basis_set_ri, basis_set_ri, qs_env) 918 CALL build_overlap_matrix_simple(qs_env%ks_env, overlap, basis_set_ri, basis_set_ri, sab_ri) 933 CALL get_particle_set(particle_set, qs_kind_set, nsgf=nsgf, basis=basis_set_ri) 960 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, do_potential_id, & 963 basis_set_ri, qs_env) 998 basis_set_ri, qs_env) [all …]
H A D	xas_tdp_utils.F	1604 ALLOCATE (basis_set_ri(nkind)) 1606 CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set) 1615 basis_set_orb, basis_set_ri, qs_env) 1643 DEALLOCATE (basis_set_ri, basis_set_orb) 1689 ALLOCATE (basis_set_ri(nkind)) 1691 CALL basis_set_list_setup(basis_set_ri, "RI_XAS", qs_kind_set) 1698 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, & 1703 basis_set_orb, basis_set_ri, qs_env) 1710 CALL build_xas_tdp_3c_nl(ac_list, basis_set_orb, basis_set_ri, & 1718 basis_set_ri, ab_list, ac_list) [all …]