xc_xpbe_hole_t_c_lr.F File Reference

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

Go to the source code of this file.

Modules
module	xc_xpbe_hole_t_c_lr
	Calculates the exchange energy for the pbe hole model in a truncated coulomb potential, considering the long range part only. Can be used as longrange correction to a truncated Hartree Fock calculation.

Functions/Subroutines
subroutine, public	xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_info (reference, shortform, needs, max_deriv)
	returns various information on the functional
subroutine, public	xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_info (reference, shortform, needs, max_deriv)
	returns various information on the functional
subroutine, public	xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_eval (rho_set, deriv_set, order, params)
	evaluates the pbe-hole exchange in a truncated coulomb potential
subroutine, public	xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lsd_eval (rho_set, deriv_set, order, params)
	evaluates the pbe-hole exchange in a truncated coulomb potential
elemental subroutine, public	xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_1 (e_0, e_rho, e_ndrho, rho, ndrho, sscale, sx, r, order)
	low level routine that calculates the energy derivatives in one point
elemental subroutine, public	xc_xpbe_hole_t_c_lr::xpbe_hole_t_c_lr_lda_calc_2 (e_0, e_rho, e_ndrho, rho, ndrho, sscale, sx, r, order)
	low level routine that calculates the energy derivatives in one point