atom_xc.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	atom_xc
	routines that build the integrals of the Vxc potential calculated for the atomic code

Functions/Subroutines
subroutine, public	atom_xc::calculate_atom_zmp (ext_density, atom, lprint, xcmat)
	ZMP subroutine for the calculation of the effective constraint potential in the atomic code.
subroutine, public	atom_xc::calculate_atom_ext_vxc (vxc, atom, lprint, xcmat)
	ZMP subroutine for the scf external density from the external v_xc.
subroutine, public	atom_xc::calculate_atom_vxc_lda (xcmat, atom, xc_section)
	Calculate atomic exchange-correlation potential in spin-restricted case.
subroutine, public	atom_xc::calculate_atom_vxc_lsd (xcmata, xcmatb, atom, xc_section)
	Calculate atomic exchange-correlation potential in spin-polarized case.
subroutine, public	atom_xc::atom_vxc_lda (basis, pmat, maxl, xc_section, fexc, xcmat)
	Alternative subroutine that calculates atomic exchange-correlation potential in spin-restricted case.
subroutine, public	atom_xc::atom_vxc_lsd (basis, pmata, pmatb, maxl, xc_section, fexc, xcmata, xcmatb)
	Alternative subroutine that calculates atomic exchange-correlation potential in spin-polarized case.
subroutine, public	atom_xc::atom_dpot_lda (basis0, pmat0, basis1, pmat1, maxl, functional, dfexc, linxpar)
	Estimate the ADMM exchange energy correction term using a model exchange functional.