ri_rs_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	ri_rs_utils
	Geometry and AO evaluation for real-space resolution of the identity.

Functions/Subroutines
subroutine, public	ri_rs_utils::precompute_ri_rs_radii (ri_rs, basis_set_ao, basis_set_ri, eps, unit_nr)
	Compute per-atom AO and RI basis radii from the most diffuse Gaussian primitive in the AO ("ORB") and RI auxiliary ("RI_AUX") basis sets. Stores per-atom screening radii in ri_rs and prints a per-kind table. Radius: r_kind = sqrt(-log(eps)/alpha_min_kind), with eps = eps_filter.
subroutine, public	ri_rs_utils::filter_grid_to_voronoi (points, icenter_atom, particle_set, mask, atom_indices)
	Retain source-grid points inside the Voronoi volume of one atom.
subroutine, public	ri_rs_utils::get_rirs_cluster_atoms (particle_set, cell, icenter_atom, radius, atom_indices)
	Form C_A from nuclei within the specified radius, in global atom order.
subroutine, public	ri_rs_utils::evaluate_ao_on_points (phi, grid_points, iatom, particle_set, qs_kind_set, cell, dphi, cutoff_squared)
	Evaluate contracted spherical AOs, and optionally their grid-coordinate derivatives.
subroutine, public	ri_rs_utils::evaluate_ao_basis_on_points (phi, grid_points, basis, source_position, cell, dphi, cutoff_squared, periodic_images)
	Evaluate one explicitly supplied contracted Gaussian basis on Cartesian points.