xc_perdew_wang.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	xc_perdew_wang
	Calculate the Perdew-Wang correlation potential and energy density and ist derivatives with respect to the spin-up and spin-down densities up to 3rd order.

Functions/Subroutines
subroutine, public	xc_perdew_wang::perdew_wang_info (method, lsd, reference, shortform, needs, max_deriv, scale)
	Return some info on the functionals.
subroutine, public	xc_perdew_wang::perdew_wang_lda_eval (method, rho_set, deriv_set, order, scale)
	Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LDA version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.
subroutine, public	xc_perdew_wang::perdew_wang_lsd_eval (method, rho_set, deriv_set, order, scale)
	Calculate the correlation energy and its derivatives wrt to rho (the electron density) up to 3rd order. This is the LSD version of the Perdew-Wang correlation energy If no order argument is given, then the routine calculates just the energy.
subroutine, public	xc_perdew_wang::perdew_wang_fxc_calc (rho_a, rho_b, fxc_aa, fxc_ab, fxc_bb, scalec, eps_rho)
	...