xc_xbecke_roussel.F File Reference

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

Go to the source code of this file.

Modules
module	xc_xbecke_roussel
	Calculates the exchange energy based on the Becke-Roussel exchange hole. Takes advantage of an analytical representation of the hole in order to avoid solving a non-linear equation by means of Newton- Raphson algorithm.

Functions/Subroutines
subroutine, public	xc_xbecke_roussel::xbecke_roussel_lda_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xc_xbecke_roussel::xbecke_roussel_lsd_info (reference, shortform, needs, max_deriv)
	return various information on the functional More...
subroutine, public	xc_xbecke_roussel::xbecke_roussel_lda_eval (rho_set, deriv_set, grad_deriv, br_params)
	evaluates the Becke Roussel exchange functional for lda More...
subroutine, public	xc_xbecke_roussel::xbecke_roussel_lsd_eval (rho_set, deriv_set, grad_deriv, br_params)
	evaluates the Becke Roussel exchange functional for lda More...
subroutine, public	xc_xbecke_roussel::x_br_lsd_y_lte_0 (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, gamma, grad_deriv)
	full range evaluation for y <= 0 More...
subroutine, public	xc_xbecke_roussel::x_br_lsd_y_gt_0 (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, gamma, grad_deriv)
	Full range evaluation for y > 0. More...
subroutine, public	xc_xbecke_roussel::x_br_lsd_y_lte_0_cutoff (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, R, gamma, grad_deriv)
	Truncated long range part for y <= 0. More...
subroutine, public	xc_xbecke_roussel::x_br_lsd_y_gt_0_cutoff (rho, ndrho, tau, laplace_rho, e_0, e_rho, e_ndrho, e_tau, e_laplace_rho, sx, R, gamma, grad_deriv)
	Truncated long range part for y > 0. More...