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The previous fix was breaking something else, I hope this one is good 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4240 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-09-13 12:42:51 +00:00
parent 224222bdfa
commit 67e5b10289
1 changed files with 35 additions and 29 deletions
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64
PH/phonon.f90
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@ -160,9 +160,9 @@ PROGRAM phonon
nqs = 1
!
! ... in LSDA case k-points are already doubled to account for
! ... spin polarization: restore the original numbero of k-points
! ... spin polarization: restore the original number of k-points
!
if (nspin==2) nkstot = nkstot/2
IF ( nspin==2 ) nkstot = nkstot/2
!
ELSE
!
@ -199,41 +199,47 @@ PROGRAM phonon
!
lgamma = ( xqq(1) == 0.D0 .AND. xqq(2) == 0.D0 .AND. xqq(3) == 0.D0 )
!
! ... in the case of an insulator one has to calculate
! ... the dielectric constant and the Born eff. charges
!
IF ( lgamma .AND. .NOT. lgauss ) THEN
IF ( lgamma ) THEN
!
epsil = .TRUE.
zue = .TRUE.
IF ( .NOT. lgauss ) THEN
!
! ... in the case of an insulator at q=0 one has to calculate
! ... the dielectric constant and the Born eff. charges
!
epsil = .TRUE.
zue = .TRUE.
!
ELSE
!
epsil = .FALSE.
zue = .FALSE.
!
END IF
!
END IF
!
! ... for q != 0 no calculation of the dielectric tensor
! ... and Born eff. charges
!
IF ( .NOT. lgamma ) THEN
ELSE
!
! ... for q != 0 no calculation of the dielectric tensor
! ... and Born eff. charges
!
epsil = .FALSE.
zue = .FALSE.
!
! ... non-scf calculation needed:
! ... reset the k-points to their starting values. Note that
! ... in LSDA case k-points are already doubled to account for
! ... spin polarization: restore the original number of k-points
!
IF ( nspin==2) THEN
nkstot = nks_start/2
ELSE
nkstot = nks_start
END IF
!
xk(:,1:nkstot) = xk_start(:,1:nkstot)
wk(1:nkstot) = wk_start(1:nkstot)
!
END IF
!
CALL mp_bcast( epsil, ionode_id )
CALL mp_bcast( zue, ionode_id )
CALL mp_bcast( lgamma, ionode_id )
!
! ... in LSDA case k-points are already doubled to account for
! ... spin polarization: restore the original number of k-points
!
if (nspin==2) then
nkstot = nks_start/2
else
nkstot = nks_start
endif
xk(:,1:nkstot) = xk_start(:,1:nkstot)
wk(1:nkstot) = wk_start(1:nkstot)
!
END IF
!
! ... In the case of q != 0, we make first an non selfconsistent run