search

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
Other
148 stars 62 forks source link

Cython becke weights #4

Closed samuelmanzer closed 8 years ago

samuelmanzer commented 8 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.