mirror of https://gitlab.com/QEF/q-e.git
194 lines
5.1 KiB
Fortran
194 lines
5.1 KiB
Fortran
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! Copyright (C) 2001-2012 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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subroutine symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, &
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bg, nsymq, nat, irotmq, minus_q)
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!-----------------------------------------------------------------------
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!
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! This routine symmetrize the dynamical matrix written in the basis
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! of the modes
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!
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!
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USE kinds, only : DP
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implicit none
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integer :: nat, s (3, 3, 48), irt (48, nat), invs (48), &
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nsymq, irotmq
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! input: the number of atoms
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! input: the symmetry matrices
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! input: the rotated of each atom
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! input: the small group of q
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! input: the inverse of each matrix
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! input: the order of the small gro
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! input: the symmetry q -> -q+G
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real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3)
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! input: the coordinates of q
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! input: the R associated at each r
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! input: direct lattice vectors
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! input: reciprocal lattice vectors
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logical :: minus_q
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! input: if true symmetry sends q->
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complex(DP) :: dyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat)
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! inp/out: matrix to symmetrize
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! input: the patterns
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integer :: i, j, icart, jcart, na, nb, mu, nu
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! counter on modes
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! counter on modes
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! counter on cartesian coordinates
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! counter on cartesian coordinates
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! counter on atoms
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! counter on atoms
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! counter on modes
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! counter on modes
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complex(DP) :: work, phi (3, 3, nat, nat)
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! auxiliary variable
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! the dynamical matrix
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!
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! First we transform in the cartesian coordinates
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!
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CALL dyn_pattern_to_cart(nat, u, dyn, phi)
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!
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! Then we transform to the crystal axis
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!
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do na = 1, nat
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do nb = 1, nat
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call trntnsc (phi (1, 1, na, nb), at, bg, - 1)
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enddo
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enddo
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!
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! And we symmetrize in this basis
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!
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call symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, &
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irotmq, minus_q)
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!
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! Back to cartesian coordinates
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!
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do na = 1, nat
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do nb = 1, nat
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call trntnsc (phi (1, 1, na, nb), at, bg, + 1)
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enddo
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enddo
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!
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! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3nat
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!
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CALL compact_dyn(nat, dyn, phi)
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return
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end subroutine symdyn_munu_new
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!
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!-----------------------------------------------------------------------
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subroutine symdyn_munu2 (dyn, u, xq, s, invs, rtau, irt, at, &
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bg, nsymq, nat, irotmq, minus_q)
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!-----------------------------------------------------------------------
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!
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! This routine symmetrize the dynamical matrix written in the basis
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! of the modes
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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 :: nat, s (3, 3, 48), irt (48, nat), invs (48), &
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nsymq, irotmq
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! input: the number of atoms
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! input: the symmetry matrices
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! input: the rotated of each atom
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! input: the small group of q
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! input: the inverse of each matrix
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! input: the order of the small gro
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! input: the symmetry q -> -q+G
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real(kind=DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3)
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! input: the coordinates of q
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! input: the R associated at each r
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! input: direct lattice vectors
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! input: reciprocal lattice vectors
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logical :: minus_q
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! input: if true symmetry sends q->
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complex(kind=DP) :: dyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat)
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! inp/out: matrix to symmetrize
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! input: the patterns
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integer :: i, j, icart, jcart, na, nb, mu, nu
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! counter on modes
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! counter on modes
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! counter on cartesian coordinates
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! counter on cartesian coordinates
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! counter on atoms
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! counter on atoms
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! counter on modes
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! counter on modes
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complex(kind=DP) :: work, wrk (3, 3), phi (3, 3, nat, nat)
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! auxiliary variable
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! auxiliary variable
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! the dynamical matrix
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!
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! First we transform in the cartesian coordinates
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!
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do i = 1, 3 * nat
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na = (i - 1) / 3 + 1
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icart = i - 3 * (na - 1)
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do j = 1, 3 * nat
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nb = (j - 1) / 3 + 1
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jcart = j - 3 * (nb - 1)
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work = (0.d0, 0.d0)
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do mu = 1, 3 * nat
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do nu = 1, 3 * nat
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work = work + u (i, mu) * dyn (mu, nu) * conjg (u (j, nu) )
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enddo
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enddo
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phi (icart, jcart, na, nb) = work
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enddo
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enddo
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!
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!@ ! Then we transform to the crystal axis
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!@ !
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!@ do na = 1, nat
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!@ do nb = 1, nat
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!@ call trntnsc (phi (1, 1, na, nb), at, bg, - 1)
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!@ enddo
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!@ enddo
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!@ !
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!@ ! And we symmetrize in this basis
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!@ !
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!@ call symdynph_gq (xq, phi, s, invs, rtau, irt, irgq, nsymq, nat, &
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!@ irotmq, minus_q)
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!@ !
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!@ ! Back to cartesian coordinates
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!@ !
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!@ do na = 1, nat
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!@ do nb = 1, nat
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!@ call trntnsc (phi (1, 1, na, nb), at, bg, + 1)
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!@ enddo
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!@ enddo
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!
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! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3
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!
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do i = 1, 3 * nat
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na = (i - 1) / 3 + 1
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icart = i - 3 * (na - 1)
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do j = 1, 3 * nat
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nb = (j - 1) / 3 + 1
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jcart = j - 3 * (nb - 1)
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dyn (i, j) = phi (icart, jcart, na, nb)
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enddo
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enddo
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return
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end subroutine symdyn_munu2
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