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Small bug fix. After the recent changes to the symmetry routines the phonon code 

in some cases wrote strange output such as: 48 Sym.Ops. (no inversion).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5215 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2008-09-30 09:16:44 +00:00
parent 2d0ec808c3
commit 1f86eab25b
3 changed files with 5 additions and 12 deletions
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3
PH/phcom.f90
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@ -45,7 +45,8 @@ MODULE modes
! the symmetry in the base of the pattern
! the symmetry q<->-q in the base of the pa
LOGICAL :: &
minus_q ! if .TRUE. there is the symmetry sending q<->-q
minus_q, & ! if .TRUE. there is the symmetry sending q<->-q
invsymq ! if .TRUE. the small group of q has inversion
!
END MODULE modes
!

6
PH/set_defaults_pw.f90
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@ -37,7 +37,7 @@ SUBROUTINE setup_nscf (xq)
nkstot, qnorm
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk, &
starting_magnetization
USE symme, ONLY : s, t_rev, irt, ftau, nrot, nsym, invsym, &
USE symme, ONLY : s, t_rev, irt, ftau, nrot, nsym, &
time_reversal, sname
USE wvfct, ONLY : nbnd, nbndx
USE control_flags, ONLY : ethr, isolve, david, &
@ -46,7 +46,7 @@ SUBROUTINE setup_nscf (xq)
USE spin_orb, ONLY : domag
USE noncollin_module, ONLY : noncolin
USE start_k, ONLY : nks_start, xk_start, wk_start
USE modes, ONLY : nsymq!, gi, gimq, irgq, irotmq, minus_q
USE modes, ONLY : nsymq, invsymq !, gi, gimq, irgq, irotmq, minus_q
!
IMPLICIT NONE
!
@ -110,7 +110,7 @@ SUBROUTINE setup_nscf (xq)
! symmetries without inversion, followed by nsymq/2 with inversion
! Since identity is always s(:,:,1), inversion should be s(:,:,1+nsymq/2)
!
invsym = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
!
CALL checkallsym( nsymq, s, nat, tau, ityp, at, &
bg, nr1, nr2, nr3, irt, ftau, alat, omega )

8
PH/star_q.f90
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@ -45,14 +45,6 @@ subroutine star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq )
! coordinates of fractionary translations
! a zero vector: used in eqvect
logical :: invsym, minus_q, nosym, sym (48)
! .t. if the crystal has inversion
! dummy output from sgama
! input for sgama
character (len=45) :: sname (48)
! name of the rotat. part of each selected symmetry operation
logical, external :: eqvect
! function used to compare two vectors
!