mirror of https://gitlab.com/QEF/q-e.git
69 lines
1.8 KiB
Fortran
69 lines
1.8 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 .
|
|
!
|
|
#include "f_defs.h"
|
|
!
|
|
!----------------------------------------------------------------------
|
|
subroutine setlocal
|
|
!----------------------------------------------------------------------
|
|
!
|
|
! This routine computes the local potential in real space vltot(ir)
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE ions_base, ONLY : ntyp => nsp
|
|
USE extfield, ONLY : tefield, dipfield, etotefield
|
|
USE gvect, ONLY : igtongl
|
|
USE scf, ONLY : vltot
|
|
USE vlocal, ONLY : strf, vloc
|
|
USE wvfct, ONLY : gamma_only
|
|
USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, nl, nlm, ngm
|
|
USE scf, ONLY : rho
|
|
!
|
|
implicit none
|
|
complex(DP), allocatable :: aux (:)
|
|
! auxiliary variable
|
|
integer :: nt, ng, ir
|
|
! counter on atom types
|
|
! counter on g vectors
|
|
! counter on r vectors
|
|
!
|
|
allocate (aux( nrxx))
|
|
!
|
|
aux(:)=(0.d0,0.d0)
|
|
do nt = 1, ntyp
|
|
do ng = 1, ngm
|
|
aux (nl(ng))=aux(nl(ng)) + vloc (igtongl (ng), nt) * strf (ng, nt)
|
|
enddo
|
|
enddo
|
|
if (gamma_only) then
|
|
do ng = 1, ngm
|
|
aux (nlm(ng)) = CONJG(aux (nl(ng)))
|
|
enddo
|
|
end if
|
|
!
|
|
! aux = potential in G-space . FFT to real space
|
|
!
|
|
call cft3 (aux, nr1, nr2, nr3, nrx1, nrx2, nrx3, 1)
|
|
!
|
|
do ir = 1, nrxx
|
|
vltot (ir) = DBLE (aux (ir) )
|
|
enddo
|
|
!
|
|
! If required add an electric field to the local potential
|
|
!
|
|
|
|
if (tefield.and.(.not.dipfield)) then
|
|
call add_efield(rho,vltot,etotefield,0)
|
|
! NB rho is not actually used by add_efield in this case ...
|
|
! it should be fixed and removed from this routine
|
|
endif
|
|
|
|
deallocate(aux)
|
|
return
|
|
end subroutine setlocal
|
|
|