Commit 38d7b408 authored by timrov's avatar timrov

Copying the routine setup_dgc.f90 from PHonon/PH to LR_Modules


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12164 c92efa57-630b-4861-b058-cf58834340f0
parent a82139b0
!
! Copyright (C) 2001-2016 Quantum ESPRESSO group
! 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 .
!
!-----------------------------------------------------------------------
subroutine setup_dgc
!-----------------------------------------------------------------------
!
! Allocate and setup all variable needed in the gradient correction case
!
! GGA+LSDA is allowed. ADC (September 1999).
! GGA+LSDA+NLCC is allowed. ADC (November 1999).
! GGA+noncollinear+NLCC is allowed. ADC (June 2007).
!
USE constants, ONLY : e2
USE fft_base, ONLY : dfftp
USE fft_interfaces, ONLY : fwfft
USE gvect, ONLY : ngm, g, nl
USE spin_orb, ONLY : domag
USE scf, ONLY : rho, rho_core, rhog_core
USE noncollin_module, ONLY : noncolin, ux, nspin_gga, nspin_mag
USE wavefunctions_module, ONLY : psic
USE kinds, ONLY : DP
USE funct, ONLY : dft_is_gradient, gcxc, gcx_spin, &
gcc_spin, dgcxc, dgcxc_spin
USE uspp, ONLY : nlcc_any
USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, &
dvxc_ss, dvxc_s, vsgga, segni
implicit none
integer :: k, is, ipol, jpol, ir
real(DP) :: grho2 (2), rh, zeta, grh2, fac, sx, sc, &
v1x, v2x, v1c, v2c, vrrx, vsrx, vssx, vrrc, vsrc, vssc, v1xup, &
v1xdw, v2xup, v2xdw, v1cup, v1cdw, vrrxup, vrrxdw, vrsxup, vrsxdw, &
vssxup, vssxdw, vrrcup, vrrcdw, vrscup, vrscdw, vrzcup, vrzcdw, &
amag, seg, seg0
COMPLEX(DP), ALLOCATABLE :: rhogout(:,:)
real(DP), allocatable :: rhoout(:,:)
real (DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10
IF ( .NOT. dft_is_gradient() ) RETURN
IF (noncolin.AND.domag) THEN
allocate (segni (dfftp%nnr))
allocate (vsgga (dfftp%nnr))
allocate (gmag (3, dfftp%nnr, nspin_mag))
gmag=0.0_dp
ENDIF
IF(.NOT.ALLOCATED(dvxc_rr)) ALLOCATE (dvxc_rr(dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(dvxc_sr)) ALLOCATE (dvxc_sr(dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(dvxc_ss)) ALLOCATE (dvxc_ss(dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(dvxc_s)) ALLOCATE (dvxc_s (dfftp%nnr, nspin_gga , nspin_gga))
IF(.NOT.ALLOCATED(grho)) ALLOCATE (grho ( 3 , dfftp%nnr, nspin_gga))
IF(.NOT.ALLOCATED(rhoout)) ALLOCATE (rhoout ( dfftp%nnr, nspin_gga))
dvxc_rr(:,:,:) = 0.d0
dvxc_sr(:,:,:) = 0.d0
dvxc_ss(:,:,:) = 0.d0
dvxc_s (:,:,:) = 0.d0
grho (:,:,:) = 0.d0
!
! add rho_core
!
fac = 1.d0 / DBLE (nspin_gga)
IF (noncolin.and.domag) THEN
allocate(rhogout(ngm,nspin_mag))
call compute_rho(rho%of_r,rhoout,segni,dfftp%nnr)
DO is = 1, nspin_gga
!
if (nlcc_any) rhoout(:,is) = fac * rho_core(:) + rhoout(:,is)
psic(:) = rhoout(:,is)
!
CALL fwfft ('Dense', psic, dfftp)
!
rhogout(:,is) = psic(nl(:))
!
!
CALL gradrho(dfftp%nnr, rhogout(1,is), ngm, g, nl, grho(1,1,is) )
!
END DO
DEALLOCATE(rhogout)
ELSE
do is = 1, nspin_gga
rhoout(:,is) = rho%of_r(:,is)
enddo
if (nlcc_any) then
do is = 1, nspin_gga
rhoout(:,is) = fac * rho_core(:) + rho%of_r(:,is)
rho%of_g(:,is) = fac * rhog_core(:) + rho%of_g(:,is)
enddo
endif
do is = 1, nspin_gga
call gradrho (dfftp%nnr, rho%of_g (1, is), ngm, g, nl, grho (1, 1, is) )
enddo
END IF
do k = 1, dfftp%nnr
grho2 (1) = grho (1, k, 1) **2 + grho (2, k, 1) **2 + grho (3, k, 1) **2
if (nspin_gga == 1) then
if (abs (rhoout (k, 1) ) > epsr .and. grho2 (1) > epsg) then
call gcxc (rhoout (k, 1), grho2(1), sx, sc, v1x, v2x, v1c, v2c)
call dgcxc (rhoout (k, 1), grho2(1), vrrx, vsrx, vssx, vrrc, &
vsrc, vssc)
dvxc_rr (k, 1, 1) = e2 * (vrrx + vrrc)
dvxc_sr (k, 1, 1) = e2 * (vsrx + vsrc)
dvxc_ss (k, 1, 1) = e2 * (vssx + vssc)
dvxc_s (k, 1, 1) = e2 * (v2x + v2c)
endif
else
grho2 (2) = grho(1, k, 2) **2 + grho(2, k, 2) **2 + grho(3, k, 2) **2
rh = rhoout (k, 1) + rhoout (k, 2)
grh2 = (grho (1, k, 1) + grho (1, k, 2) ) **2 + (grho (2, k, 1) &
+ grho (2, k, 2) ) **2 + (grho (3, k, 1) + grho (3, k, 2) ) ** 2
call gcx_spin (rhoout (k, 1), rhoout (k, 2), grho2 (1), grho2 (2), &
sx, v1xup, v1xdw, v2xup, v2xdw)
call dgcxc_spin (rhoout (k, 1), rhoout (k, 2), grho (1, k, 1), &
grho (1, k, 2), vrrxup, vrrxdw, vrsxup, vrsxdw, vssxup, vssxdw, &
vrrcup, vrrcdw, vrscup, vrscdw, vssc, vrzcup, vrzcdw)
if (rh > epsr) then
zeta = (rhoout (k, 1) - rhoout (k, 2) ) / rh
call gcc_spin (rh, zeta, grh2, sc, v1cup, v1cdw, v2c)
dvxc_rr (k, 1, 1) = e2 * (vrrxup + vrrcup + vrzcup * &
(1.d0 - zeta) / rh)
dvxc_rr (k, 1, 2) = e2 * (vrrcup - vrzcup * (1.d0 + zeta) / rh)
dvxc_rr (k, 2, 1) = e2 * (vrrcdw + vrzcdw * (1.d0 - zeta) / rh)
dvxc_rr (k, 2, 2) = e2 * (vrrxdw + vrrcdw - vrzcdw * &
(1.d0 + zeta) / rh)
dvxc_s (k, 1, 1) = e2 * (v2xup + v2c)
dvxc_s (k, 1, 2) = e2 * v2c
dvxc_s (k, 2, 1) = e2 * v2c
dvxc_s (k, 2, 2) = e2 * (v2xdw + v2c)
else
dvxc_rr (k, 1, 1) = 0.d0
dvxc_rr (k, 1, 2) = 0.d0
dvxc_rr (k, 2, 1) = 0.d0
dvxc_rr (k, 2, 2) = 0.d0
dvxc_s (k, 1, 1) = 0.d0
dvxc_s (k, 1, 2) = 0.d0
dvxc_s (k, 2, 1) = 0.d0
dvxc_s (k, 2, 2) = 0.d0
endif
dvxc_sr (k, 1, 1) = e2 * (vrsxup + vrscup)
dvxc_sr (k, 1, 2) = e2 * vrscup
dvxc_sr (k, 2, 1) = e2 * vrscdw
dvxc_sr (k, 2, 2) = e2 * (vrsxdw + vrscdw)
dvxc_ss (k, 1, 1) = e2 * (vssxup + vssc)
dvxc_ss (k, 1, 2) = e2 * vssc
dvxc_ss (k, 2, 1) = e2 * vssc
dvxc_ss (k, 2, 2) = e2 * (vssxdw + vssc)
endif
enddo
if (noncolin.and.domag) then
call compute_vsgga(rhoout, grho, vsgga)
else
if (nlcc_any) then
do is = 1, nspin_gga
rho%of_g(:,is) = rho%of_g(:,is) - fac * rhog_core(:)
enddo
endif
endif
DEALLOCATE(rhoout)
RETURN
end subroutine setup_dgc
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment