qs_vxc_atom.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_vxc_atom
	routines that build the integrals of the Vxc potential calculated for the atomic density in the basis set of spherical primitives

Functions/Subroutines
subroutine	qs_vxc_atom::evaluate_nlcc_primitive_fields (point, center, gth_potential, sgp_potential, rho, gradient, hessian)
	Evaluate an NLCC density and its first two Cartesian derivatives.
subroutine, public	qs_vxc_atom::calculate_vxc_atom (qs_env, energy_only, exc1, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external, calculate_forces, composite_vxc_rho, composite_vxc_tau, composite_reference_active, direct_valence_atom_grid, atom_composite_grid)
	...
subroutine, public	qs_vxc_atom::gapw_cdft_one_center (qs_env, energy_only, calculate_forces, values, electronic_charge, operator_group, rho_atom_operator_set)
	Add the GAPW one-center correction to CDFT values and operators.
subroutine, public	qs_vxc_atom::calculate_vxc_atom_epr (qs_env, exc1, gradient_atom_set)
	...
subroutine, public	qs_vxc_atom::calculate_xc_2nd_deriv_atom (rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, do_tddfpt2, do_triplet, do_sf, kind_set_external)
	...
subroutine, public	qs_vxc_atom::calculate_gfxc_atom (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy)
	...
subroutine, public	qs_vxc_atom::gfxc_atom_diff (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy, epsrho)
	...
subroutine, public	qs_vxc_atom::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::gavxcgb_nogc (vxc_h, vxc_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
	...