xc_perdew_zunger.F File Reference

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

Go to the source code of this file.

Modules
module	xc_perdew_zunger
	Calculate the Perdew-Zunger 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_zunger::pz_info (method, lsd, reference, shortform, needs, max_deriv)
	Return some info on the functionals. More...
subroutine, public	xc_perdew_zunger::pz_lda_eval (method, rho_set, deriv_set, order, pz_params)
	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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy. More...
subroutine, public	xc_perdew_zunger::pz_lsd_eval (method, rho_set, deriv_set, order, pz_params)
	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-Zunger correlation energy If no order argument is given, then the routine calculates just the energy. More...