mirror of https://gitlab.com/QEF/q-e.git
81 lines
2.3 KiB
Fortran
81 lines
2.3 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 syme (dvsym)
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!---------------------------------------------------------------------
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!
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! This routine symmetrize the change of the potential due to an
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! electric field perturbation. It is assumed that the perturbations
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! are on the basis of the crystal
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!
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!
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#include "f_defs.h"
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USE gvect, only : nr1,nr2,nr3, nrx1,nrx2,nrx3
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USE symme, only : nsym, s, ftau
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USE lsda_mod, only : nspin
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USE noncollin_module, only : nspin_lsda
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USE kinds, only : DP
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implicit none
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complex(DP) :: dvsym (nrx1, nrx2, nrx3, nspin, 3)
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complex(DP), allocatable :: aux (:,:,:,:)
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! the potential to symmetrize
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! auxiliary quantity
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integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol
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! counter on spin polarization
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! the rotated points
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! the point
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! counter on symmetries
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! counter on polarizations
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do is = 1, nspin_lsda
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do ipol = 1, 3
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dvsym(:,:,:,is,ipol) = CMPLX(DBLE(dvsym(:,:,:,is,ipol)),0.d0)
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end do
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end do
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if (nsym == 1) return
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allocate (aux(nrx1 , nrx2 , nrx3 , 3))
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do is = 1, nspin_lsda
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do ipol = 1, 3
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aux(:,:,:,ipol) = dvsym(:,:,:,is,ipol)
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dvsym(:,:,:,is,ipol) = (0.d0, 0.d0)
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enddo
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!
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! symmmetrize
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!
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do k = 1, nr3
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do j = 1, nr2
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do i = 1, nr1
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do irot = 1, nsym
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call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, &
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nr1, nr2, nr3, ri, rj, rk)
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!
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! ruotaijk find the rotated of i,j,k with the inverse of S
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!
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do ipol = 1, 3
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do jpol = 1, 3
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dvsym(i,j,k,is,ipol) = dvsym(i,j,k,is,ipol) + &
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s(ipol,jpol,irot) * aux(ri,rj,rk,jpol)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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do ipol = 1, 3
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dvsym(:,:,:,is,ipol) = dvsym(:,:,:,is,ipol) / DBLE(nsym)
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enddo
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enddo
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deallocate (aux)
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return
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end subroutine syme
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