Searched refs:ri_radius (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_tdp_types.F | 107 REAL(dp) :: ri_radius component 297 REAL(dp) :: ri_radius component 351 xas_tdp_control%ri_radius = 0.0_dp 550 … CALL section_vals_val_get(xas_tdp_section, "KERNEL%RI_REGION", r_val=xas_tdp_control%ri_radius) 551 xas_tdp_control%ri_radius = bohr*xas_tdp_control%ri_radius 1084 xas_atom_env%ri_radius = 0.0_dp
|
H A D | qs_neighbor_lists.F | 310 core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff local 860 ALLOCATE (ri_present(nkind), ri_radius(nkind)) 862 ri_radius = 0.0_dp 867 CALL get_gto_basis_set(gto_basis_set=ri_basis_set, kind_radius=ri_radius(ikind)) 879 CALL pair_radius_setup(ri_present, ri_present, ri_radius, ri_radius, pair_radius) 885 CALL pair_radius_setup(ri_present, orb_present, ri_radius, orb_radius, pair_radius)
|
H A D | xas_tdp_atom.F | 180 xas_atom_env%ri_radius = xas_tdp_control%ri_radius 923 CALL find_neighbors(xas_atom_env%excited_atoms, ri_mats, xas_atom_env%ri_radius, &
|
H A D | xas_tdp_methods.F | 985 "XAS_TDP| RI Region's Radius: ", xas_tdp_control%ri_radius*angstrom, " Ang"
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_types.F | 108 REAL(dp) :: ri_radius component 309 REAL(dp) :: ri_radius component 365 xas_tdp_control%ri_radius = 0.0_dp 562 … CALL section_vals_val_get(xas_tdp_section, "KERNEL%RI_REGION", r_val=xas_tdp_control%ri_radius) 563 xas_tdp_control%ri_radius = bohr*xas_tdp_control%ri_radius 1097 xas_atom_env%ri_radius = 0.0_dp
|
H A D | qs_neighbor_lists.F | 309 core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff local 859 ALLOCATE (ri_present(nkind), ri_radius(nkind)) 861 ri_radius = 0.0_dp 866 CALL get_gto_basis_set(gto_basis_set=ri_basis_set, kind_radius=ri_radius(ikind)) 878 CALL pair_radius_setup(ri_present, ri_present, ri_radius, ri_radius, pair_radius) 884 CALL pair_radius_setup(ri_present, orb_present, ri_radius, orb_radius, pair_radius)
|
H A D | xas_tdp_atom.F | 182 xas_atom_env%ri_radius = xas_tdp_control%ri_radius 931 CALL find_neighbors(xas_atom_env%excited_atoms, ri_mats, xas_atom_env%ri_radius, &
|
H A D | xas_tdp_methods.F | 985 "XAS_TDP| RI Region's Radius: ", xas_tdp_control%ri_radius*angstrom, " Ang"
|