xas_tdp_atom.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xas_tdp_atom
	This module deals with all the integrals done on local atomic grids in xas_tdp. This is mostly used to compute the xc kernel matrix elements wrt two RI basis elements (centered on the same excited atom) <P|fxc(r)|Q>, where the kernel fxc is purely a function of the ground state density and r. This is also used to compute the SOC matrix elements in the orbital basis.

Functions/Subroutines
subroutine, public	xas_tdp_atom::init_xas_atom_env (xas_atom_env, xas_tdp_env, xas_tdp_control, qs_env, ltddfpt)
	Initializes a xas_atom_env type given the qs_enxas_atom_env, qs_envv. More...
subroutine, public	xas_tdp_atom::init_xas_atom_grid_harmo (xas_atom_env, grid_info, do_xc, qs_env)
	Initializes the atomic grids and harmonics for the RI atomic calculations. More...
subroutine, public	xas_tdp_atom::truncate_radial_grid (grid_atom, max_radius)
	Reduces the radial extension of an atomic grid such that it only covers a given radius. More...
subroutine, public	xas_tdp_atom::compute_sphi_so (ikind, basis_type, sphi_so, qs_env)
	Computes the contraction coefficients to go from spherical orbitals to sgf for a given atomic kind and a given basis type. More...
subroutine, public	xas_tdp_atom::calculate_density_coeffs (xas_atom_env, qs_env)
	Compute the coefficients to project the density on a partial RI_XAS basis. More...
subroutine, public	xas_tdp_atom::integrate_fxc_atoms (int_fxc, xas_atom_env, xas_tdp_control, qs_env)
	Integrate the xc kernel as a function of r on the atomic grids for the RI_XAS basis. More...
subroutine, public	xas_tdp_atom::integrate_soc_atoms (matrix_soc, xas_atom_env, qs_env, soc_atom_env)
	Computes the SOC matrix elements with respect to the ORB basis set for each atomic kind and put them as the block diagonal of dbcsr_matrix. More...