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Fixed crash in punch_plot_e in lsda case (Kostya) 

punch_plot_ph and punch_plot_e (two very similar routines, by the way)
are called if variable  'fildrho' is set. This is a bad idea because
variable 'fildrho' is also used for completely different purposes, in
particular for Raman calculation. This should be fixed sooner or later.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4524 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-12-12 17:40:45 +00:00
parent 85bb589225
commit 4ace0cc661
1 changed files with 9 additions and 8 deletions
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17
PH/punch_plot_e.f90
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@ -43,7 +43,7 @@ SUBROUTINE punch_plot_e()
REAL(DP), ALLOCATABLE :: raux (:)
! auxiliary vector
COMPLEX(DP), ALLOCATABLE :: aux (:,:), aux1 (:,:)
COMPLEX(DP), ALLOCATABLE :: aux (:,:,:), aux1 (:,:,:)
! auxiliary space to rotate the
! induced charge
@ -58,23 +58,23 @@ SUBROUTINE punch_plot_e()
!
! reads drho from the file
!
ALLOCATE (aux ( nrxx,3))
ALLOCATE (aux1 ( nrxx,3))
ALLOCATE (aux ( nrxx,nspin,3))
ALLOCATE (aux1 ( nrxx,nspin,3))
ALLOCATE (raux ( nrxx))
!
! reads the delta_rho on the aux variable
!
DO ipol = 1, 3
CALL davcio_drho (aux (1, ipol), lrdrho, iudrho, ipol, - 1)
CALL davcio_drho (aux (1,1,ipol), lrdrho, iudrho, ipol, - 1)
ENDDO
!
! rotate the charge and transform to cartesian coordinates
!
aux1(:,:) = (0.0d0, 0.0d0)
aux1(:,:,:) = (0.0d0, 0.0d0)
DO ipol = 1, 3
DO jpol = 1, 3
CALL DAXPY (2 * nrxx, bg (ipol, jpol), aux (1, jpol), 1, &
aux1 (1, ipol), 1)
CALL DAXPY (2 * nrxx, bg (ipol, jpol), aux (1,1,jpol), 1, &
aux1 (1,1,ipol), 1)
ENDDO
ENDDO
!
@ -112,7 +112,8 @@ SUBROUTINE punch_plot_e()
!
! plot of the charge density
!
raux (:) = DBLE (aux1 (:, ipol) )
raux (:) = DBLE (aux1 (:,1, ipol) )
IF (lsda) CALL DAXPY (nrxx, 1.d0, aux1 (1,2, ipol), 2, raux, 1)
!
#if defined (__PARA)
ALLOCATE (raux1( nrx1 * nrx2 * nrx3))