2003-01-20 05:58:50 +08:00
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!
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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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subroutine d3_symdyn (d3dyn, u, ug0, xq, s, invs, rtau, irt, irgq, &
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at, bg, nsymq, nat, irotmq, minus_q, npert_i, npert_f)
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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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2004-02-04 19:06:45 +08:00
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USE kinds, only : DP
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2008-01-24 01:50:56 +08:00
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USE mp_global, ONLY : inter_pool_comm, intra_pool_comm
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USE mp, ONLY : mp_sum
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2003-02-08 00:04:36 +08:00
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implicit none
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2003-01-20 05:58:50 +08:00
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integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), &
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nsymq, npert_i, npert_f, 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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2005-08-28 22:09:42 +08:00
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real (DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3)
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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logical :: minus_q
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2003-01-20 05:58:50 +08:00
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! input: if true symmetry sends q->
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2005-08-28 22:09:42 +08:00
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complex (DP) :: d3dyn (3 * nat, 3 * nat, 3 * nat), &
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2003-01-20 05:58:50 +08:00
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ug0 (3 * nat, 3 * nat), u (3 * nat, 3 * nat)
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! inp/out: matrix to symmetr
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! input: the q=0 patterns
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! input: the patterns
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2003-02-08 00:04:36 +08:00
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integer :: i, j, i1, icart, jcart, kcart, na, nb, nc, mu, nu, om
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2004-03-07 21:47:42 +08:00
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! counters
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2003-01-20 05:58:50 +08:00
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2005-08-28 22:09:42 +08:00
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complex (DP) :: work, wrk (3, 3)
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2003-01-20 05:58:50 +08:00
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! auxiliary variables
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2005-08-28 22:09:42 +08:00
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complex (DP), allocatable :: phi (:,:,:,:,:,:)
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2003-01-20 05:58:50 +08:00
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! the dynamical matrix
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2010-08-30 01:28:28 +08:00
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allocate (phi( 3, 3, 3, nat, nat, nat))
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2003-01-20 05:58:50 +08:00
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!
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! First we transform in the cartesian coordinates
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!
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2004-03-07 21:47:42 +08:00
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phi = (0.d0, 0.d0)
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2003-02-08 00:04:36 +08:00
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do i1 = npert_i, npert_f
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nc = (i1 - 1) / 3 + 1
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kcart = i1 - 3 * (nc - 1)
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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 om = 1, 3 * nat
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do mu = 1, 3 * nat
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do nu = 1, 3 * nat
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General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
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work = work + CONJG(ug0 (i1, om) ) * u (i, mu) * &
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d3dyn (om, mu, nu) * CONJG(u (j, nu) )
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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enddo
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2003-02-08 00:04:36 +08:00
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phi (kcart, icart, jcart, nc, na, nb) = work
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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enddo
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2003-02-21 22:57:00 +08:00
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#ifdef __PARA
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2008-01-24 01:50:56 +08:00
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call mp_sum( phi, inter_pool_comm )
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#endif
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!
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! Then we transform to the crystal axis
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!
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2003-02-08 00:04:36 +08:00
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do nc = 1, nat
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do na = 1, nat
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do nb = 1, nat
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call trntnsc_3 (phi (1, 1, 1, nc, na, nb), at, bg, - 1)
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2003-01-20 05:58:50 +08:00
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enddo
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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 d3_symdynph (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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2003-02-08 00:04:36 +08:00
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do nc = 1, nat
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do na = 1, nat
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do nb = 1, nat
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call trntnsc_3 (phi (1, 1, 1, nc, na, nb), at, bg, + 1)
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2003-01-20 05:58:50 +08:00
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enddo
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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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2003-02-08 00:04:36 +08:00
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do i1 = 1, 3 * nat
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nc = (i1 - 1) / 3 + 1
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kcart = i1 - 3 * (nc - 1)
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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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d3dyn (i1, i, j) = phi (kcart, icart, jcart, nc, na, nb)
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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enddo
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2003-02-08 00:04:36 +08:00
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deallocate (phi)
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2003-02-08 00:04:36 +08:00
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return
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2003-01-20 05:58:50 +08:00
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end subroutine d3_symdyn
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