mirror of https://gitlab.com/QEF/q-e.git
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
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@ -392,7 +392,7 @@ SUBROUTINE gradrho( nrx1, nrx2, nrx3, &
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!
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!
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DO ipol = 1, 3
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DO ipol = 1, 3
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!
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!
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gaux(:) = 0.D0
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gaux(:) = cmplx(0.d0,0.d0)
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!
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!
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gaux(nl(:)) = g(ipol,:) * CMPLX( -AIMAG( a(:) ), REAL( a(:) ) )
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gaux(nl(:)) = g(ipol,:) * CMPLX( -AIMAG( a(:) ), REAL( a(:) ) )
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!
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!
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@ -455,7 +455,7 @@ SUBROUTINE gradient( nrx1, nrx2, nrx3, &
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!
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!
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DO ipol = 1, 3
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DO ipol = 1, 3
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!
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!
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gaux(:) = 0.D0
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gaux(:) = cmplx(0.d0,0.d0)
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!
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!
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gaux(nl(:)) = g(ipol,:) * &
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gaux(nl(:)) = g(ipol,:) * &
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CMPLX( -AIMAG( aux(nl(:)) ), REAL( aux(nl(:)) ) )
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CMPLX( -AIMAG( aux(nl(:)) ), REAL( aux(nl(:)) ) )
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@ -509,7 +509,7 @@ SUBROUTINE grad_dot( nrx1, nrx2, nrx3, nr1, nr2, nr3, &
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!
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ALLOCATE( aux( nrxx ), gaux( nrxx ) )
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ALLOCATE( aux( nrxx ), gaux( nrxx ) )
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!
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!
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gaux(:) = 0.D0
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gaux(:) = cmplx(0.d0,0.d0)
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!
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!
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DO ipol = 1, 3
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DO ipol = 1, 3
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!
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!
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