mirror of https://gitlab.com/QEF/q-e.git
64 lines
1.5 KiB
Fortran
64 lines
1.5 KiB
Fortran
!
|
|
! Copyright (C) 2001-2008 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 psyme (dvtosym)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! ... p-symmetrize the charge density.
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE gvect, ONLY : nrxx, nrx1,nrx2,nrx3
|
|
USE lsda_mod, ONLY : nspin
|
|
USE mp_global, ONLY : me_pool
|
|
USE fft_base, ONLY : dfftp, cgather_sym
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
COMPLEX(DP) :: dvtosym (nrxx, nspin, 3)
|
|
! the potential to symmetrize
|
|
!-local variable
|
|
!
|
|
#if defined (__PARA)
|
|
!
|
|
INTEGER :: i, is, iper, npp0
|
|
COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:)
|
|
! the potential to symmet
|
|
!
|
|
!
|
|
ALLOCATE (ddvtosym ( nrx1 * nrx2 * nrx3, nspin, 3))
|
|
npp0 = 0
|
|
DO i = 1, me_pool
|
|
npp0 = npp0 + dfftp%npp (i)
|
|
ENDDO
|
|
|
|
npp0 = npp0 * dfftp%nnp+1
|
|
DO iper = 1, 3
|
|
DO is = 1, nspin
|
|
CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) )
|
|
ENDDO
|
|
|
|
ENDDO
|
|
|
|
CALL syme (ddvtosym)
|
|
DO iper = 1, 3
|
|
DO is = 1, nspin
|
|
CALL zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, is, iper), &
|
|
1, dvtosym (1, is, iper), 1)
|
|
ENDDO
|
|
|
|
ENDDO
|
|
|
|
DEALLOCATE (ddvtosym)
|
|
|
|
#endif
|
|
|
|
RETURN
|
|
|
|
END SUBROUTINE psyme
|