Documentation for 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 .

source: qs_dispersion_nonloc.F
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public Subroutines/Functions:

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
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SUBROUTINEcalculate_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

Arguments:
TYPE(pw_p_type),
POINTER
:: vxc_rho(:) ...
TYPE(pw_p_type),
POINTER
:: rho_r(:) ...
TYPE(pw_p_type),
POINTER
:: rho_g(:) ...
REAL(dp),
INTENT(out)
:: edispersion ...
POINTER
:: dispersion_env ...
LOGICAL,
INTENT(in)
:: energy_only ...
POINTER
:: pw_pool ...
POINTER
:: xc_pw_pool ...
POINTER
:: para_env ...
OPTIONAL, POINTER
:: virial ...

SUBROUTINEqs_dispersion_nonloc_init(dispersion_env, para_env)

...

Arguments:
POINTER
:: dispersion_env ...
POINTER
:: para_env ...