mirror of https://gitlab.com/QEF/q-e.git
69 lines
1.9 KiB
Fortran
69 lines
1.9 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 ruotaijk (s, ftau, i, j, k, nr1, nr2, nr3, ri, rj, rk)
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!----------------------------------------------------------------------
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!
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! This routine computes the rotated of the point i,j,k throught
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! the symmetry (s,f). Then it computes the equivalent point
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! on the original mesh
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!
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!
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use parameters
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implicit none
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!
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! first the dummy variables
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!
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integer :: s (3, 3), ftau (3), i, j, k, nr1, nr2, nr3, ri, rj, rk
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! input: the rotation matrix
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! input: the fractionary translation
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! \
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! input: the point to rotate
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! /
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! \
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! input: the dimension of the mesh
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! /
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!\
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! output: the rotated point
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!/
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!
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! local variable
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!
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! the rotation matrix in scaled crystallogra
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integer :: ss (3, 3)
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! axes. Compatibility with the FFT grid must
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! been checked elsewhere (sgam_at)
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!
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! this is a temporary fix. Much better would be to pass directly ss matr
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!
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ss (1, 1) = s (1, 1)
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ss (2, 1) = s (2, 1) * nr1 / nr2
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ss (3, 1) = s (3, 1) * nr1 / nr3
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ss (1, 2) = s (1, 2) * nr2 / nr1
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ss (2, 2) = s (2, 2)
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ss (3, 2) = s (3, 2) * nr2 / nr3
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ss (1, 3) = s (1, 3) * nr3 / nr1
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ss (2, 3) = s (2, 3) * nr3 / nr2
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ss (3, 3) = s (3, 3)
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!
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ri = ss (1, 1) * (i - 1) + ss (2, 1) * (j - 1) + ss (3, 1) &
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* (k - 1) - ftau (1)
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ri = mod (ri, nr1) + 1
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if (ri.lt.1) ri = ri + nr1
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rj = ss (1, 2) * (i - 1) + ss (2, 2) * (j - 1) + ss (3, 2) &
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* (k - 1) - ftau (2)
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rj = mod (rj, nr2) + 1
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if (rj.lt.1) rj = rj + nr2
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rk = ss (1, 3) * (i - 1) + ss (2, 3) * (j - 1) + ss (3, 3) &
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* (k - 1) - ftau (3)
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rk = mod (rk, nr3) + 1
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if (rk.lt.1) rk = rk + nr3
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return
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end subroutine ruotaijk
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