mirror of https://gitlab.com/QEF/q-e.git
69 lines
1.5 KiB
Fortran
69 lines
1.5 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 psymdvscf (nper, irr, dvtosym)
|
|
!-----------------------------------------------------------------------
|
|
! p-symmetrize the charge density.
|
|
!
|
|
#include "machine.h"
|
|
#ifdef __PARA
|
|
|
|
use pwcom
|
|
use parameters, only : DP
|
|
use phcom
|
|
use para
|
|
implicit none
|
|
|
|
integer :: nper, irr
|
|
! the number of perturbations
|
|
! the representation under consideration
|
|
|
|
|
|
complex(kind=DP) :: dvtosym (nrxx, nspin, nper)
|
|
! the potential to symmetrize
|
|
!-local variable
|
|
|
|
integer :: i, is, iper, npp0
|
|
|
|
complex(kind=DP), allocatable :: ddvtosym (:,:,:)
|
|
! the potential to symm
|
|
|
|
|
|
if (nsymq.eq.1.and. (.not.minus_q) ) return
|
|
call start_clock ('psymdvscf')
|
|
|
|
allocate (ddvtosym ( nrx1 * nrx2 * nrx3, nspin, nper))
|
|
npp0 = 1
|
|
do i = 1, me-1
|
|
npp0 = npp0 + npp (i) * ncplane
|
|
|
|
enddo
|
|
do iper = 1, nper
|
|
do is = 1, nspin
|
|
call cgather_sym (dvtosym (1, is, iper), ddvtosym (1, is, iper) )
|
|
enddo
|
|
|
|
enddo
|
|
|
|
call symdvscf (nper, irr, ddvtosym)
|
|
do iper = 1, nper
|
|
do is = 1, nspin
|
|
call ZCOPY (npp (me) * ncplane, ddvtosym (npp0, is, iper), &
|
|
1, dvtosym (1, is, iper), 1)
|
|
enddo
|
|
|
|
enddo
|
|
deallocate (ddvtosym)
|
|
|
|
call stop_clock ('psymdvscf')
|
|
#endif
|
|
return
|
|
end subroutine psymdvscf
|