Hartree-Fock: Scalar basis 2-DM's

GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

https://gqcg.github.io/GQCP/

GNU Lesser General Public License v3.0

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Hartree-Fock: Scalar basis 2-DM's #1036

Closed xdvriend closed 1 year ago

xdvriend commented 1 year ago

Short description

This PR adds the Scalar basis 2DM's to the Hartree-Fock models, making it easier to calculate expectation values of 2-electron operators in the Hartree-Fock model.

To do

[x] Add GHF functionality + test
[x] Add RHF functionality + test
[x] Add UHF functionality + test
[x] Add python bindings

xdvriend commented 1 year ago

I tested the python bindings in local notebooks, and they work. This PR is thus completely ready for review.