Enabling `sad_dz` initial guess for the 5th row elements

[Brakjen]

I have added SAD density and basis set files for the 5th row elements.

The script sad_row5.py automatically generates the files for the 5th row.

[codecov[bot]]

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Merging #399 (3ed928b) into master (7d64a92) will not change coverage. The diff coverage is n/a.

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[stigrj]

How much work to extend to a full-fledged molecular GTO guess from PySCF? We would then need to print the MO matrix instead of the D matrix (easy?), and we need to build a full basis set file in Dalton format (a bit more annoying?).

[stigrj]

Actually, the Dalton basis file generator can be fetched from here 8b43d3505dfa94ec6f7a95fb81e77193ee83621f, we just need steal a full basis set file from the dalton source for a particular basis set.

[stigrj]

There's still a merge in the end :thinking: And now there's an extra commit changing the Betzy example, should this be there?

[Brakjen]

There's still a merge in the end 🤔 And now there's an extra commit changing the Betzy example, should this be there?

That one file has been marked as "modified" on my master for a long time. I don't know where it came from. I commited it to get rid of it...