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