mirror of https://gitlab.com/QEF/q-e.git
76 lines
1.9 KiB
Fortran
76 lines
1.9 KiB
Fortran
!
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! Copyright (C) 2001-2008 Quantum ESPRESSO 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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!
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!-----------------------------------------------------------------------
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SUBROUTINE psymdvscf (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 noncollin_module, ONLY : nspin_mag
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USE mp_bands, ONLY : me_bgrp
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USE fft_base, ONLY : dfftp
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USE scatter_mod, ONLY : cgather_sym
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USE lr_symm_base, ONLY : nsymq, minus_q
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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 (dfftp%nnr, nspin_mag, 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 (__MPI)
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!
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INTEGER :: i, is, iper, ir3, ioff, ioff_tg, nxyp
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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 ('psymdvscf')
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ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, nper))
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DO iper = 1, nper
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DO is = 1, nspin_mag
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CALL cgather_sym (dfftp, dvtosym (:, is, iper), ddvtosym (:, is, iper) )
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ENDDO
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ENDDO
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CALL symdvscf (nper, irr, ddvtosym)
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nxyp = dfftp%nr1x * dfftp%my_nr2p
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DO iper = 1, nper
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DO is = 1, nspin_mag
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DO ir3 = 1, dfftp%my_nr3p
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ioff = dfftp%nr1x * dfftp%my_nr2p * (ir3-1)
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ioff_tg = dfftp%nr1x * dfftp%nr2x * (dfftp%my_i0r3p+ir3-1) + dfftp%nr1x * dfftp%my_i0r2p
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CALL zcopy (nxyp, ddvtosym (ioff_tg+1, is, iper), 1, dvtosym (ioff+1, is, iper), 1)
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END DO
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ENDDO
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ENDDO
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DEALLOCATE (ddvtosym)
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CALL stop_clock ('psymdvscf')
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#else
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CALL symdvscf (nper, irr, dvtosym)
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#endif
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RETURN
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END SUBROUTINE psymdvscf
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