Justin Turney
Justin Turney
This is a little confusing to me. It looks like basisset.cc line 240 accounts for Z = 0 but then the example array in the documentation at read_options.cc line 126...
Just one small addition to make and then it looks good to me.
Ah, yeah, for large elements it will get clunky. We _do_ have `MapType` defined [here](https://github.com/psi4/psi4/blob/master/psi4/src/psi4/liboptions/liboptions.h#L335). But looking through the code, it looks like we don't use it anywhere and therefore...
How does the solid harmonics code different from the solid harmonics code found in libmints? https://github.com/psi4/psi4/blob/master/psi4/src/psi4/libmints/solidharmonics.cc
Fair point if the solidharmonics.cc code is outdated. I was curious if you were re-inventing something we already have. @JonathonMisiewicz I'll hold off commenting on whether a separate library is...
Oh wow, I haven't experienced this error before. It detected the xz- and yz- mirror plane and nothing else. It should probably gracefully report the issue and then find a...
Do you have any timings that support this? I'm just curious.
That is already the design of the base class. Rob and I wanted the base class to be as minimal as possible. The contraction chains are handled by expression templates....
@kannon92 Sure thing! I'll locate it and send it your way.
Commit fd06d66c581c6d7217def2149a31bd42958542a5 enables installation of the various Python bits to the `lib` directory.