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psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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Numpy implementation of b3lyp #127

Open alexm-gc opened 1 year ago

alexm-gc commented 1 year ago

Apologies for a perhaps silly question. I've been meaning to get a better grasp of the nitty gritty details of b3lyp. Is there a python/numpy implementation of b3lyp in psi4numpy? If so, does anyone have a link?

I was looking at PySCF, but it calls C/fortran code which is much harder to experiment and play with. Considering porting that C/fortran code to python/numpy. Would save me a lot of time if this already exists somewhere in python/numpy.

hokru commented 1 year ago

Of the functional expression for B88 and LYP? No I don't think so. Maybe the maple sheets used by libxc are helpful ? https://github.com/ElectronicStructureLibrary/libxc/tree/master/maple There should be some free viewers for those sheets. Maple might even generate python code but not sure.

pwborthwick commented 1 year ago

I have a python implementation here if it helps.