mirror of https://gitlab.com/QEF/q-e.git
89 lines
2.6 KiB
Fortran
89 lines
2.6 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 incdrhoscf (drhoscf, weight, ik, mode)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! This routine computes the change of the charge density due to the
|
|
! perturbation. It is called at the end of the computation of the
|
|
! change of the wavefunction for a given k point.
|
|
!
|
|
!
|
|
#include "f_defs.h"
|
|
USE kinds, ONLY : DP
|
|
USE ions_base, ONLY : nat
|
|
! USE wavefunctions_module, ONLY: evc
|
|
USE uspp_param, ONLY : nhm
|
|
USE eff_v, ONLY : evc => evc_veff
|
|
use pwcom
|
|
use phcom
|
|
implicit none
|
|
|
|
integer :: ik
|
|
! input: the k point
|
|
|
|
real(kind=DP) :: weight
|
|
! input: the weight of the k point
|
|
complex(kind=DP) :: drhoscf (nrxxs) , dbecsum (nhm*(nhm+1)/2,nat)
|
|
! output: the change of the charge densit
|
|
! inp/out: the accumulated dbec
|
|
integer :: mode
|
|
!
|
|
! here the local variable
|
|
!
|
|
|
|
real(kind=DP) :: wgt
|
|
! the effective weight of the k point
|
|
|
|
complex(kind=DP), allocatable :: psi (:), dpsic (:)
|
|
! the wavefunctions in real space
|
|
! the change of wavefunctions in real space
|
|
|
|
integer :: ibnd, jbnd, ikk, ir, ig
|
|
! counters
|
|
|
|
call start_clock ('incdrhoscf')
|
|
allocate (dpsic( nrxxs))
|
|
allocate (psi ( nrxxs))
|
|
wgt = 2.d0 * weight / omega
|
|
if (lgamma) then
|
|
ikk = ik
|
|
else
|
|
ikk = 2 * ik - 1
|
|
endif
|
|
!
|
|
! dpsi contains the perturbed wavefunctions of this k point
|
|
! evc contains the unperturbed wavefunctions of this k point
|
|
!
|
|
do ibnd = 1, nbnd_occ (ikk)
|
|
psi (:) = (0.d0, 0.d0)
|
|
do ig = 1, npw
|
|
psi (nls (igk (ig) ) ) = evc (ig, ibnd)
|
|
enddo
|
|
|
|
call cft3s (psi, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, + 2)
|
|
|
|
dpsic(:) = (0.d0, 0.d0)
|
|
do ig = 1, npwq
|
|
dpsic (nls (igkq (ig) ) ) = dpsi (ig, ibnd)
|
|
enddo
|
|
|
|
call cft3s (dpsic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, + 2)
|
|
do ir = 1, nrxxs
|
|
! drhoscf (ir) = drhoscf (ir) + wgt * conjg (psi (ir) ) * dpsic (ir)
|
|
drhoscf (ir) = drhoscf (ir) + wgt * real( conjg(psi(ir)) * dpsic (ir) )
|
|
enddo
|
|
enddo
|
|
!print*,'drhoscf=', sum(abs(real(drhoscf))), sum(abs(aimag(drhoscf)))
|
|
! call addusdbec (ik, wgt, dpsi, dbecsum)
|
|
deallocate (psi)
|
|
deallocate (dpsic)
|
|
call stop_clock ('incdrhoscf')
|
|
return
|
|
end subroutine incdrhoscf
|