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 . More...

Functions/Subroutines
subroutine, public	qs_dispersion_nonloc_init (dispersion_env, para_env)
	... More...

subroutine, public	calculate_dispersion_nonloc (vxc_rho, rho_r, rho_g, edispersion, dispersion_env, energy_only, pw_pool, xc_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. More...

Detailed Description

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 .

Author: JGH

Function/Subroutine Documentation

◆ qs_dispersion_nonloc_init()

subroutine, public qs_dispersion_nonloc::qs_dispersion_nonloc_init	(	type(qs_dispersion_type), pointer	dispersion_env,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

dispersion_env	...
para_env	...

Definition at line 66 of file qs_dispersion_nonloc.F.

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◆ calculate_dispersion_nonloc()

subroutine, public qs_dispersion_nonloc::calculate_dispersion_nonloc	(	type(pw_r3d_rs_type), dimension(:), pointer	vxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	rho_r,
		type(pw_c1d_gs_type), dimension(:), pointer	rho_g,
		real(kind=dp), intent(out)	edispersion,
		type(qs_dispersion_type), pointer	dispersion_env,
		logical, intent(in)	energy_only,
		type(pw_pool_type), pointer	pw_pool,
		type(pw_pool_type), pointer	xc_pw_pool,
		type(mp_para_env_type), pointer	para_env,
		type(virial_type), optional, pointer	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.