psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.

BSD 3-Clause "New" or "Revised" License

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RHF with symmetry #73

Closed berquist closed 5 years ago

berquist commented 5 years ago

Description

This adds a reference implementation of RHF with integral symmetry, except for the JK build, which is modeled after the Psi4 implementation rather than the Crawford group tutorial.

What are your new additions? Please provide a brief list.

New Features
- [x] Reference implementation of RHF with symmetry
- [x] Added basic transformers to helper_HF.py

Status

[x] Click when ready for review-and-merge

codecov-io commented 5 years ago

Codecov Report

Merging #73 into master will increase coverage by <.01%. The diff coverage is 96.36%.

dgasmith commented 5 years ago

This is pretty close to merging, any updates here?

berquist commented 5 years ago

Thanks for the poke, I'll take care of this afternoon.

berquist commented 5 years ago

I didn't do much with references. If you have one for the AO->SO->AO trick for Fock contributions, I'll add it.

dgasmith commented 5 years ago

Not sure the Fock contributions is really a trick? Seems like something in a standard toolbox. We can add a citation if someone finds one.

Thanks for the contribution, in we go!