Home
last modified time | relevance | path

Searched refs:ri_radius (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_types.F107 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 Dqs_neighbor_lists.F310 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 Dxas_tdp_atom.F180 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 Dxas_tdp_methods.F985 "XAS_TDP| RI Region's Radius: ", xas_tdp_control%ri_radius*angstrom, " Ang"
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_types.F108 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 Dqs_neighbor_lists.F309 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 Dxas_tdp_atom.F182 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 Dxas_tdp_methods.F985 "XAS_TDP| RI Region's Radius: ", xas_tdp_control%ri_radius*angstrom, " Ang"