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rpmuller / pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
http://pyquante.sourceforge.net
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Cython becke weights #4

Closed samuelmanzer closed 9 years ago

samuelmanzer commented 9 years ago

Hi,

I wrote a cython version of the becke weighting function to allow for running on bigger grids, and added a hydrogen molecule test for it with your existing implementation as the reference value. I've tested it on some large molecules and it appears to work.