mirror of https://gitlab.com/QEF/q-e.git
Fixes relax-extfor failure.
"External forces energy" value doubled when using GCC 11.x 12.x and 13.1.
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@ -670,15 +670,11 @@
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e = 0.0d0
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IF( PRESENT( tau0 ) ) THEN
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DO i = 1, SIZE( extfor,2 )
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e = e + extfor( 3, i ) * tau0( 3, i ) &
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+ extfor( 2, i ) * tau0( 2, i ) &
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+ extfor( 1, i ) * tau0( 1, i )
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e = e + sum(extfor( :, i ) * tau0( :, i ))
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END DO
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ELSE
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DO i = 1, SIZE( extfor,2 )
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e = e + extfor( 3, i ) * tau( 3, i ) &
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+ extfor( 2, i ) * tau( 2, i ) &
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+ extfor( 1, i ) * tau( 1, i )
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e = e + sum(extfor( :, i ) * tau( :, i ))
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END DO
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END IF
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compute_eextfor = - e
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