Hi Ake,
You are right, the variable dipfac is never set. However, none of the other variables that depend on it are used. Thus, while the code is not clean, it produces correct results.
What is the problem you see with the test suite?
All the best,
Andy
On Oct 19, 2012, at 1:11 PM, Ake Sandgren wrote:
> Hi!
>
> In sqm/MNDOChargeSeparation.F90 the variable dipfac is used but never
> set, and since it's only used in multiplications the result may be very
> incorrect.
>
> What should it really be?
> (Problem found when running the test suite btw.)
>
>
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--
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel : +1-858-822-4771
Email: agoetz.sdsc.edu
Web : www.awgoetz.de
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Received on Mon Oct 22 2012 - 13:30:03 PDT
