mirror of https://gitlab.com/QEF/q-e.git
73 lines
1.7 KiB
Fortran
73 lines
1.7 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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SUBROUTINE psym_dmag (nper, irr, dvtosym)
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!-----------------------------------------------------------------------
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!
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! ... p-symmetrize the charge density.
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!
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USE kinds, ONLY : DP
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USE gvect, ONLY : nrxx, nrx1,nrx2,nrx3
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USE lsda_mod, ONLY : nspin
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USE phcom
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USE mp_global, ONLY : me_pool
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USE fft_base, ONLY : dfftp, cgather_sym
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!
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IMPLICIT NONE
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!
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INTEGER :: nper, irr
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! the number of perturbations
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! the representation under consideration
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COMPLEX(DP) :: dvtosym (nrxx, nspin, nper)
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! the potential to symmetrize
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!-local variable
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!
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#if defined (__PARA)
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!
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INTEGER :: i, is, iper, npp0
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COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:)
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! the potential to symm
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IF (nsymq.EQ.1.AND. (.NOT.minus_q) ) RETURN
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CALL start_clock ('psym_dmag')
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ALLOCATE (ddvtosym ( nrx1 * nrx2 * nrx3, nspin, nper))
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npp0 = 1
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DO i = 1, me_pool
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npp0 = npp0 + dfftp%npp (i) * dfftp%nnp
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ENDDO
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DO iper = 1, nper
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DO is = 1, nspin
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CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) )
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ENDDO
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ENDDO
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CALL sym_dmag (nper, irr, ddvtosym)
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DO iper = 1, nper
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DO is = 1, nspin
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CALL ZCOPY (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, is, iper), &
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1, dvtosym (1, is, iper), 1)
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ENDDO
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ENDDO
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DEALLOCATE (ddvtosym)
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CALL stop_clock ('psym_dmag')
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#endif
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RETURN
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END SUBROUTINE psym_dmag
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