qs_vxc_atom_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_vxc_atom_utils::tau_basis_cache_type

Modules
module	qs_vxc_atom_utils
	Support routines for integrals of the Vxc/Fxc/Gxc potentials calculated for the atomic density in the basis set of spherical primitives.

Functions/Subroutines
subroutine, public	qs_vxc_atom_utils::evaluate_nlcc_primitive_fields (point, center, gth_potential, sgp_potential, rho, gradient, hessian)
	Evaluate an NLCC density and its first two Cartesian derivatives.
real(dp) function, public	qs_vxc_atom_utils::gapw_atom_grid_support_radius (grid_atom, rho_h, rho_s, drho_h, drho_s, tau_h, tau_s)
	Compact support radius of one hard-minus-soft atom-grid field.
subroutine, public	qs_vxc_atom_utils::calc_rho_angular (grid_atom, harmonics, nspins, grad_func, ir, r_h, r_s, rho_h, rho_s, dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)
	...
subroutine, public	qs_vxc_atom_utils::create_tau_basis_cache (tau_cache, grid_atom, basis_1c, harmonics)
	Precompute radial and angular factors for GAPW meta-GGA tau contractions.
subroutine, public	qs_vxc_atom_utils::release_tau_basis_cache (tau_cache)
	Release precomputed GAPW meta-GGA tau factors.
subroutine, public	qs_vxc_atom_utils::calc_tau_atom (tau_h, tau_s, rho_atom, tau_cache, nspins)
	Computes tau hard and soft on the atomic grids for meta-GGA calculations.
subroutine, public	qs_vxc_atom_utils::calc_rho_nlcc (grid_atom, nspins, grad_func, ir, rho_nlcc, rho_h, rho_s, drho_nlcc, drho_h, drho_s)
	...
subroutine, public	qs_vxc_atom_utils::gavxcgb_nogc (vxc_h, vxc_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
	...
subroutine, public	qs_vxc_atom_utils::gavxcgb_gc (vxc_h, vxc_s, vxg_h, vxg_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
	...
subroutine, public	qs_vxc_atom_utils::dgavtaudgb (vtau_h, vtau_s, int_hh, int_ss, tau_cache, nspins)
	Integrates 0.5 * grad_ga .dot. (V_tau * grad_gb) on the atomic grid for meta-GGA.