From e0a0d4014e32bc212a143a0b71485ed301da6b3b Mon Sep 17 00:00:00 2001
From: ccavazzoni <ccavazzoni@c92efa57-630b-4861-b058-cf58834340f0>
Date: Fri, 20 Aug 2010 15:18:43 +0000
Subject: [PATCH] - bug fix for LSD simulation, bug introduced with yesterday
 commit

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7003 c92efa57-630b-4861-b058-cf58834340f0
---
 CPV/chargedensity.f90 | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/CPV/chargedensity.f90 b/CPV/chargedensity.f90
index e0ffc2804..8a5370cb2 100644
--- a/CPV/chargedensity.f90
+++ b/CPV/chargedensity.f90
@@ -384,7 +384,6 @@
          !     add vanderbilt contribution to the charge density
          !     drhov called before rhov because input rho must be the smooth part
          !
-         !
          IF ( ttstress ) &
             CALL drhov( irb, eigrb, rhovan, drhovan, rhog, rhor, drhog, drhor )
          !
@@ -996,7 +995,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
                         qv(nmb(ig))= CONJG(eigrb(ig,isa)*dqgbt(ig,1)) &
      &                    +       ci*CONJG(eigrb(ig,isa)*dqgbt(ig,2))
                      END DO
-!
+
                      CALL invfft('Box',qv, dfftb, isa )
                      !
                      !  qv is the now the US augmentation charge for atomic species is
@@ -1021,6 +1020,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
 
 !
                CALL fwfft('Dense', v, dfftp )
+
                DO ig=1,ng
                   fp=v(np(ig))+v(nm(ig))
                   fm=v(np(ig))-v(nm(ig))
@@ -1034,6 +1034,7 @@ SUBROUTINE drhov(irb,eigrb,rhovan,drhovan,rhog,rhor,drhog,drhor)
          END DO
       ENDIF
 
+
       DEALLOCATE( v )
 !
       RETURN
@@ -1279,6 +1280,8 @@ SUBROUTINE rhov(irb,eigrb,rhovan,rhog,rhor)
          isup=1
          isdw=2
 
+         v (:) = (0.d0, 0.d0)
+
          ALLOCATE( qgbt( ngb, 2 ) )
          ALLOCATE( qv( nnrb ) )