qs_dispersion_nonloc.F File Reference

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Modules
module	qs_dispersion_nonloc
	Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Quantum ESPRESSO group Copyright (C) 2009 Brian Kolb, Timo Thonhauser - Wake Forest University This file is distributed under the terms of the GNU General Public License. See the file `License' in the root directory of the present distribution, or http://www.gnu.org/copyleft/gpl.txt .

Functions/Subroutines
subroutine, public	qs_dispersion_nonloc::qs_dispersion_nonloc_init (dispersion_env, para_env)
	...
subroutine, public	qs_dispersion_nonloc::calculate_vxc_nlvdw (vxc_r, rho, drho, edispersion, dispersion_env, energy_only, pw_pool, para_env, virial)
	Calculates the non-local vdW functional using the method of Soler For spin polarized cases we use E(a,b) = E(a+b), i.e. total density.
subroutine, public	qs_dispersion_nonloc::qs_fxc_nlvdw_apply (qs_env, xc_section, dispersion_env, rho0_r, rho1_r, fxc_rho)
	Second derivative of nl-vdW potential.
subroutine, public	qs_dispersion_nonloc::qs_fxc_nlvdw_fdiff (qs_env, dispersion_env, rho0_r, rho1_r, accuracy, epsrho, fxc_rho)
	Second derivative of nl-vdW potential using finite differences.
subroutine, public	qs_dispersion_nonloc::prepare_nlvdw_density (rho_r, rho, drho, pw_pool, xc_pw_pool)
	Transform the input density to a 1d grid used by the nl-vdW routines.
subroutine, public	qs_dispersion_nonloc::return_nlvdw_potential (vxc_rho, vxc_r, pw_pool, xc_pw_pool)
	Take the nl-vdW potential and return it on the XC grid and for all spin channels.