Change ordering of basis functions within shells

[FarnazH]

No description provided.

[tovrstra]

Can you elaborate?

[FarnazH]

@matt-chan added this, so I don't know exactly what he had in mind.

[matt-chan]

Sorry, this what what I typed yesterday in the office. We need to change the ordering of functions within shells > p so that results are consistent with PySCF/LibInt C++, etc. I know how to do most of it, so it's just a reminder for myself. I think there's a ticket that exists for this within the old repo, but it didn't get carried over to the new one. Matt

[tovrstra]

OK. This is the issue with all the detail: theochem/horton#87 The main conclusion is that the ordering of the pure functions (D and up) needs to be changed to be consistent with PySCF, Psi4 and NWChem. See e.g. https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics.

[tovrstra]

See also MolSSI/QCSchema#12

[tovrstra]

This issue is superseded by #42.