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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2004-10-26 17:32:48 +08:00
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#include "f_defs.h"
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2003-01-20 05:58:50 +08:00
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!---------------------------------------------------------------------
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2003-02-08 00:04:36 +08:00
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subroutine sym_def (def, irr)
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2003-01-20 05:58:50 +08:00
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!---------------------------------------------------------------------
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! Symmetrizes the first order changes of the Fermi energies of an
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! irreducible representation. These objects are defined complex because
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! perturbations may be complex
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!
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! Used in the q=0 metallic case only.
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!
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2005-12-21 19:20:28 +08:00
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USE kinds, only : DP
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use phcom
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implicit none
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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integer :: irr
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2003-01-20 05:58:50 +08:00
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! input: the representation under consideration
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2005-08-28 22:09:42 +08:00
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complex(DP) :: def (npertx)
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2003-01-20 05:58:50 +08:00
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! inp/out: the fermi energy changes
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2003-02-08 00:04:36 +08:00
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integer :: ipert, jpert, isym, irot
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2003-01-20 05:58:50 +08:00
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! counter on perturbations
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! counter on perturbations
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! counter on symmetries
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! the rotation
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2005-08-28 22:09:42 +08:00
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complex(DP) :: w_def (npertx)
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2003-01-20 05:58:50 +08:00
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! the fermi energy changes (work array)
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2004-03-07 21:47:42 +08:00
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if (nsymq == 1 .and. (.not.minus_q) ) return
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2003-01-20 05:58:50 +08:00
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!
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! first the symmetrization S(irotmq)*q = -q + Gi if necessary
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!
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if (minus_q) then
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2004-03-07 21:47:42 +08:00
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w_def = (0.d0, 0.d0)
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2003-02-08 00:04:36 +08:00
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do ipert = 1, npert (irr)
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do jpert = 1, npert (irr)
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2003-01-20 05:58:50 +08:00
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w_def (ipert) = w_def (ipert) + tmq (jpert, ipert, irr) &
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* def (jpert)
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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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do ipert = 1, npert (irr)
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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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def (ipert) = 0.5d0 * (def (ipert) + CONJG(w_def (ipert) ) )
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enddo
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endif
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!
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! Here we symmetrize with respect to the small group of q
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!
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2004-03-07 21:47:42 +08:00
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w_def = (0.d0, 0.d0)
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2003-02-08 00:04:36 +08:00
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do ipert = 1, npert (irr)
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do isym = 1, nsymq
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irot = irgq (isym)
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do jpert = 1, npert (irr)
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2003-01-20 05:58:50 +08:00
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w_def (ipert) = w_def (ipert) + t (jpert, ipert, irot, irr) &
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* def (jpert)
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enddo
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enddo
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enddo
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!
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! normalize and exit
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!
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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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def = w_def / DBLE(nsymq)
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2003-01-20 05:58:50 +08:00
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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 sym_def
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