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complex allocatable arrays are zeroed using explicitly complex zeros ... 

failing to do that created some spurious negative charge in a solvation routine under development and not yet introduced in the distribution ...
To be sure let's fix that also here.
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5170 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
degironc 2008-09-04 09:31:01 +00:00
parent f60f1035c6
commit 206a77dbdc
1 changed files with 3 additions and 3 deletions
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6
PW/gradcorr.f90
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@ -392,7 +392,7 @@ SUBROUTINE gradrho( nrx1, nrx2, nrx3, &
!
DO ipol = 1, 3
!
gaux(:) = 0.D0
gaux(:) = cmplx(0.d0,0.d0)
!
gaux(nl(:)) = g(ipol,:) * CMPLX( -AIMAG( a(:) ), REAL( a(:) ) )
!
@ -455,7 +455,7 @@ SUBROUTINE gradient( nrx1, nrx2, nrx3, &
!
DO ipol = 1, 3
!
gaux(:) = 0.D0
gaux(:) = cmplx(0.d0,0.d0)
!
gaux(nl(:)) = g(ipol,:) * &
CMPLX( -AIMAG( aux(nl(:)) ), REAL( aux(nl(:)) ) )
@ -509,7 +509,7 @@ SUBROUTINE grad_dot( nrx1, nrx2, nrx3, nr1, nr2, nr3, &
!
ALLOCATE( aux( nrxx ), gaux( nrxx ) )
!
gaux(:) = 0.D0
gaux(:) = cmplx(0.d0,0.d0)
!
DO ipol = 1, 3
!