hfx_screening_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	hfx_screening_methods
	Several screening methods used in HFX calcualtions.

Functions/Subroutines
subroutine, public	hfx_screening_methods::update_pmax_mat (pmax_set, map_atom_to_kind_atom, set_offset, atomic_block_offset, pmax_atom, full_density_alpha, full_density_beta, natom, kind_of, basis_parameter, nkind, is_assoc_atomic_block)
	updates the maximum of the density matrix in compressed form for screening purposes
subroutine, public	hfx_screening_methods::calc_screening_functions (qs_env, basis_parameter, lib, potential_parameter, coeffs_set, coeffs_kind, coeffs_pgf, radii_pgf, max_set, max_pgf, n_threads, i_thread, p_work)
	calculates screening functions for schwarz screening
subroutine, public	hfx_screening_methods::calc_pair_dist_radii (qs_env, basis_parameter, radii_pgf, max_set, max_pgf, eps_schwarz, n_threads, i_thread)
	calculates radius functions for longrange screening