mirror of https://gitlab.com/QEF/q-e.git
83 lines
2.3 KiB
Fortran
83 lines
2.3 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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!
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!---------------------------------------------------------------------
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subroutine syme2 (dvsym)
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!-------------------------------------------------------------------
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!
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! This routine symmetrizes the second order derivative of a scalar
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! funtion read in input, with respect to electric field perturbations.
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! The function in input has only the six independent components.
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! The correspondence between the six components and the matrix elements of
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! the symmetric 3x3 tensor are given by the common variables: jab; a1j; a2j
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!
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#include "f_defs.h"
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use kinds, only : DP
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use pwcom
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use phcom
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USE ramanm, ONLY: jab
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implicit none
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complex(DP) :: dvsym (nrx1, nrx2, nrx3, 6)
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complex(DP), allocatable :: aux (:,:,:,:)
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! the function to symmetrize
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! auxiliary space
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integer :: ix, jx, kx, ri, rj, rk, irot, ip, jp, lp, mp
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! define a real-space point on the grid
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! the rotated points
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! counter on symmetries
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! counter on polarizations
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if (nsym.eq.1) return
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allocate (aux(nrx1 , nrx2 , nrx3 , 6))
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do ip = 1, 6
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call ZCOPY (nrx1 * nrx2 * nrx3, dvsym (1, 1, 1, ip), &
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1, aux (1, 1, 1, ip), 1)
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enddo
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dvsym (:,:,:,:) = (0.d0, 0.d0)
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!
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! symmmetrize
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!
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do kx = 1, nr3
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do jx = 1, nr2
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do ix = 1, nr1
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do irot = 1, nsym
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call ruotaijk(s (1, 1, irot), ftau (1, irot), ix, jx, kx, &
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nr1, nr2, nr3, ri, rj, rk)
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!
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! ruotaijk finds the rotated of ix,jx,kx with the inverse of S
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!
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do ip = 1, 3
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do jp = 1, ip
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do lp = 1, 3
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do mp = 1, 3
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dvsym (ix, jx, kx, jab (ip, jp)) = &
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dvsym (ix, jx, kx, jab (ip, jp)) + &
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DBLE (s (ip, lp, irot))* &
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DBLE (s (jp, mp, irot))* &
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aux (ri, rj, rk, jab(lp, mp))
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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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enddo
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enddo
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do ip = 1, 6
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call DSCAL (2 * nrx1 * nrx2 * nrx3, 1.d0 / DBLE (nsym), &
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dvsym (1, 1, 1, ip), 1)
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enddo
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deallocate (aux)
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return
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end subroutine syme2
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