[CP2K:4320] Re: dependence of DFTB-results on the input-sequence of heavy atoms

Michael Banck mba... at debian.org
Fri Mar 8 18:10:39 UTC 2013


On Fri, Mar 08, 2013 at 09:30:17AM -0800, jgh wrote:
> I just committed a fix for this bug. I hope this is the correct solution to 
> the problem.
> The new code passes all the cross checks I have with other implementations.
> The fix will most likely affect results of your previous calculations.

Just wondering, is this a candidate for back-patching to the 2.1/2.2/2.3
branches (if appropriate), or is this something the development team is
not doing in general for now?



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