mirror of https://gitlab.com/QEF/q-e.git
84 lines
2.2 KiB
Fortran
84 lines
2.2 KiB
Fortran
!
|
|
! Copyright (C) 2001 PWSCF group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
#include "f_defs.h"
|
|
!-----------------------------------------------------------------------
|
|
subroutine trntnsc_3 (phi, at, bg, iflg)
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! trasforms a COMPLEX third order tensor
|
|
!(like the derivative of the dynamical matrix)
|
|
! from crystal to cartesian axis (iflg >= 1) or viceversa (iflg <= -1)
|
|
!
|
|
USE kinds, only : DP
|
|
implicit none
|
|
|
|
integer :: iflg
|
|
! input: gives the versus of the trans.
|
|
|
|
complex (kind = dp) :: phi (3, 3, 3)
|
|
! inp/out: the matrix to transform
|
|
|
|
real (kind = dp) :: at (3, 3), bg (3, 3)
|
|
! input: the direct lattice vectors
|
|
! input: the reciprocal lattice
|
|
|
|
integer :: i, j, k, l, m, n
|
|
!
|
|
! counters on polarizations
|
|
!
|
|
complex (kind = dp) :: wrk (3, 3, 3)
|
|
! a work array
|
|
|
|
if (iflg.gt.0) then
|
|
!
|
|
! forward transformation (crystal to cartesian axis)
|
|
!
|
|
|
|
call ZCOPY (27, phi, 1, wrk, 1)
|
|
do m = 1, 3
|
|
do i = 1, 3
|
|
do j = 1, 3
|
|
phi (m, i, j) = (0.d0, 0.d0)
|
|
do n = 1, 3
|
|
do k = 1, 3
|
|
do l = 1, 3
|
|
phi (m, i, j) = phi (m, i, j) + wrk (n, k, l) * bg (i, k) &
|
|
* bg (j, l) * bg (m, n)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
else
|
|
!
|
|
! backward transformation (cartesian to crystal axis)
|
|
!
|
|
do m = 1, 3
|
|
do i = 1, 3
|
|
do j = 1, 3
|
|
wrk (m, i, j) = (0.d0, 0.d0)
|
|
do n = 1, 3
|
|
do k = 1, 3
|
|
do l = 1, 3
|
|
wrk (m, i, j) = wrk (m, i, j) + phi (n, k, l) * at (k, i) &
|
|
* at (l, j) * at (n, m)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
call ZCOPY (27, wrk, 1, phi, 1)
|
|
endif
|
|
return
|
|
|
|
|
|
end subroutine trntnsc_3
|