2005-03-05 01:46:02 +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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!---------------------------------------------------------------------
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subroutine syme2 (dvsym)
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!-------------------------------------------------------------------
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!
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! This routine symmetrizes the second order derivative of a scalar
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! funtion read in input, with respect to electric field perturbations.
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! The function in input has only the six independent components.
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! The correspondence between the six components and the matrix elements of
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! the symmetric 3x3 tensor are given by the common variables: jab; a1j; a2j
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!
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#include "f_defs.h"
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use kinds, only : DP
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use pwcom
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use phcom
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USE ramanm, ONLY: jab
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implicit none
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2005-08-28 22:09:42 +08:00
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complex(DP) :: dvsym (nrx1, nrx2, nrx3, 6)
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complex(DP), allocatable :: aux (:,:,:,:)
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2005-03-05 01:46:02 +08:00
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! the function to symmetrize
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! auxiliary space
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integer :: ix, jx, kx, ri, rj, rk, irot, ip, jp, lp, mp
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! define a real-space point on the grid
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! the rotated points
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! counter on symmetries
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! counter on polarizations
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if (nsym.eq.1) return
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allocate (aux(nrx1 , nrx2 , nrx3 , 6))
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do ip = 1, 6
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call ZCOPY (nrx1 * nrx2 * nrx3, dvsym (1, 1, 1, ip), &
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1, aux (1, 1, 1, ip), 1)
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enddo
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dvsym (:,:,:,:) = (0.d0, 0.d0)
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!
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! symmmetrize
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!
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do kx = 1, nr3
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do jx = 1, nr2
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do ix = 1, nr1
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do irot = 1, nsym
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call ruotaijk(s (1, 1, irot), ftau (1, irot), ix, jx, kx, &
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nr1, nr2, nr3, ri, rj, rk)
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!
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! ruotaijk finds the rotated of ix,jx,kx with the inverse of S
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!
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do ip = 1, 3
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do jp = 1, ip
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do lp = 1, 3
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do mp = 1, 3
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dvsym (ix, jx, kx, jab (ip, jp)) = &
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dvsym (ix, jx, kx, jab (ip, jp)) + &
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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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DBLE (s (ip, lp, irot))* &
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DBLE (s (jp, mp, irot))* &
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2005-03-05 01:46:02 +08:00
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aux (ri, rj, rk, jab(lp, mp))
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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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enddo
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enddo
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do ip = 1, 6
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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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call DSCAL (2 * nrx1 * nrx2 * nrx3, 1.d0 / DBLE (nsym), &
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2005-03-05 01:46:02 +08:00
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dvsym (1, 1, 1, ip), 1)
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enddo
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deallocate (aux)
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return
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end subroutine syme2
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