mirror of https://gitlab.com/QEF/q-e.git
59 lines
1.4 KiB
Fortran
59 lines
1.4 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 symz (phi, nsym, s, nat, irt)
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!-----------------------------------------------------------------------
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!
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#include "f_defs.h"
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USE kinds, only : DP
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implicit none
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integer :: nsym, s (3, 3, 48), nat, irt (48, nat)
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! input: the number of symmetries
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! input: the rotation matrix
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! input: the number of atoms
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! input: correspondence between rotated atoms
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real(kind=DP) :: phi (3, 3, nat)
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! matrix to symmetrize
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integer :: isym, i, j, k, l, na, sna
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! counter on symmetries
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! counter on points
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! counter on atoms
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! the rotated atom
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real(kind=DP) :: work (3, 3, nat)
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! auxiliary space
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!
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if (nsym == 1) return
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work = 0.d0
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!
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do na = 1, nat
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do isym = 1, nsym
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sna = irt (isym, na)
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do i = 1, 3
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do j = 1, 3
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do k = 1, 3
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do l = 1, 3
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work (i, j, na) = work (i, j, na) + &
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s (i, k, isym) * s (j, l, isym) * phi (k, l, sna)
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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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!
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phi(:, :, :) = work (:, :, :) / dble (nsym)
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!
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return
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end subroutine symz
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