rirs_grid_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	rirs_grid_utils
	Shared RI-RS grid I/O and contracted-Gaussian evaluation utilities.

Functions/Subroutines
subroutine, public	rirs_grid_utils::get_rirs_grid_filepath (element_symbol, grid_select, grid_file_suffix, filepath)
	Construct the path of an RI-RS grid file.
integer function, public	rirs_grid_utils::read_rirs_grid_npoints (filename)
	Read the number of points from an RI-RS grid file.
subroutine, public	rirs_grid_utils::read_rirs_grid_file (filename, points)
	Read Cartesian grid points from the existing CP2K RI-RS .ion format.
subroutine, public	rirs_grid_utils::initialize_rirs_grid (points, n_select, center_atom, particle_set, n_voronoi_candidates)
	Build one deterministic atom-specific grid from a tabulated source grid.
subroutine, public	rirs_grid_utils::evaluate_ao_on_points (phi, grid_points, atom_index, particle_set, qs_kind_set, cell, dphi, cutoff_squared)
	Evaluate contracted spherical AOs, and optionally their grid-coordinate derivatives.
subroutine, public	rirs_grid_utils::evaluate_ao_basis_on_points (phi, grid_points, basis, source_position, cell, dphi, cutoff_squared)
	Evaluate one explicitly supplied contracted Gaussian basis on Cartesian points.