qs_fxc.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_fxc
	https://en.wikipedia.org/wiki/Finite_difference_coefficient

Functions/Subroutines
subroutine, public	qs_fxc::qs_fxc_analytic (rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau, spinflip)
	...
subroutine, public	qs_fxc::qs_fxc_fdiff (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau)
	...
subroutine, public	qs_fxc::qs_fgxc_analytic (rho0_struct, rho1_struct, xc_section, pw_pool, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
	Calculates the values at the grid points in real space (r_i), of the second and third functional derivatives of the exchange-correlation energy functional. fxc_rho(r_i) = fxc[n](r_i)*n^(1)(r_i) ! Second functional derivative gxc_rho(r_i) = n^(1)(r_i)*gxc[n](r_i)*n^(1)(r_i) ! Third functional derivative.
subroutine, public	qs_fxc::qs_fgxc_gdiff (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
	...
subroutine, public	qs_fxc::qs_fgxc_create (ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
	...
subroutine, public	qs_fxc::qs_fgxc_release (ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
	...