mirror of https://gitlab.com/QEF/q-e.git
54 lines
1.3 KiB
Fortran
54 lines
1.3 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 psyme2 (dvtosym)
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!-----------------------------------------------------------------------
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! p-symmetrize the second derivative of charge density.
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!
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#include "f_defs.h"
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#ifdef __PARA
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use kinds, only : DP
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USE gvect, ONLY : nrxx, nrx1,nrx2,nrx3
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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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implicit none
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complex(DP) :: dvtosym (nrxx, 6)
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! the potential to symmetrize
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!-local variable
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integer :: i, iper, npp0
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complex(DP), allocatable :: ddvtosym (:,:)
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! the potential to symmetrize
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allocate (ddvtosym ( nrx1 * nrx2 * nrx3, 6))
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npp0 = 0
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do i = 1, me_pool
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npp0 = npp0 + dfftp%npp (i)
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enddo
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npp0 = npp0 * dfftp%nnp + 1
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do iper = 1, 6
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call cgather_sym (dvtosym (:, iper), ddvtosym (:, iper) )
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enddo
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call syme2 (ddvtosym)
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do iper = 1, 6
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call ZCOPY (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, iper), 1, &
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dvtosym (1, iper), 1)
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enddo
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deallocate (ddvtosym)
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#endif
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return
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end subroutine psyme2
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