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quantum-espresso
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- bug fix, wrong OpenMP parallelization of a loop 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6896 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2010-07-13 06:44:14 +00:00
parent 402bb93f78
commit 69dcd29258
1 changed files with 3 additions and 5 deletions
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8
CPV/forces.f90
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@ -249,10 +249,9 @@
DO ia=1,na(is)
inl = ivoff + ia
jnl = jvoff + ia
isa = isa + 1
dd = deeq(iv,jv,isa,iss1) + dv
dd = deeq(iv,jv,isa+ia,iss1) + dv
af(inl,igrp) = af(inl,igrp) - fi * dd * bec(jnl,i+idx-1)
dd = deeq(iv,jv,isa,iss2) + dv
dd = deeq(iv,jv,isa+ia,iss2) + dv
aa(inl,igrp) = aa(inl,igrp) - fip * dd * bec(jnl,i+idx)
END DO
ELSE
@ -260,8 +259,7 @@
DO ia=1,na(is)
inl = ivoff + ia
jnl = jvoff + ia
isa = isa + 1
dd = deeq(iv,jv,isa,iss1) + dv
dd = deeq(iv,jv,isa+ia,iss1) + dv
af(inl,igrp) = af(inl,igrp) - fi * dd * bec(jnl,i+idx-1)
END DO
END IF