mirror of https://gitlab.com/QEF/q-e.git
78 lines
2.0 KiB
Fortran
78 lines
2.0 KiB
Fortran
!
|
|
! Copyright (C) 2001 PWSCF 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 addcore (mode, drhoc)
|
|
!
|
|
! This routine computes the change of the core charge
|
|
! when the atoms moves along the given mode
|
|
!
|
|
!
|
|
#include "machine.h"
|
|
|
|
use pwcom
|
|
use parameters, only : DP
|
|
use phcom
|
|
implicit none
|
|
|
|
!
|
|
! The dummy variables
|
|
!
|
|
|
|
integer :: mode
|
|
! input: the mode
|
|
|
|
complex(kind=DP) :: drhoc (nrxx)
|
|
! output: the change of the core along the
|
|
|
|
|
|
integer :: nt, ig, mu, na
|
|
! counter on types
|
|
! counter on G vectors
|
|
! counter on modes
|
|
! counter on atoms
|
|
|
|
|
|
complex(kind=DP) :: fact, gu, gu0, u1, u2, u3, gtau
|
|
! a factor
|
|
! auxiliary variables
|
|
! auxiliary variable for the phase
|
|
if (.not.nlcc_any) return
|
|
!
|
|
! compute the derivative of the core charge along the given mode
|
|
!
|
|
call setv (2 * nrxx, 0.d0, drhoc, 1)
|
|
do na = 1, nat
|
|
nt = ityp (na)
|
|
if (nlcc (nt) ) then
|
|
fact = tpiba * (0.d0, - 1.d0) * eigqts (na)
|
|
mu = 3 * (na - 1)
|
|
if (abs (u (mu + 1, mode) ) + abs (u (mu + 2, mode) ) + abs (u &
|
|
(mu + 3, mode) ) .gt.1.0d-12) then
|
|
u1 = u (mu + 1, mode)
|
|
u2 = u (mu + 2, mode)
|
|
u3 = u (mu + 3, mode)
|
|
gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3
|
|
do ig = 1, ngm
|
|
gtau = eigts1 (ig1 (ig), na) * eigts2 (ig2 (ig), na) &
|
|
* eigts3 (ig3 (ig), na)
|
|
gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) &
|
|
* u3
|
|
drhoc (nl (ig) ) = drhoc (nl (ig) ) + drc (ig, nt) * gu * &
|
|
fact * gtau
|
|
enddo
|
|
endif
|
|
endif
|
|
enddo
|
|
!
|
|
! transform to real space
|
|
!
|
|
|
|
call cft3 (drhoc, nr1, nr2, nr3, nrx1, nrx2, nrx3, + 1)
|
|
return
|
|
|
|
end subroutine addcore
|