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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 More...
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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 More...
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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 More...
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