Bugfixes in UHF 2DM - Githubissues

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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Bugfixes in UHF 2DM #1038

Closed xdvriend closed 11 months ago

xdvriend commented 1 year ago

Short description

This PR will add some utilities for, and fix some bugs in the UHF 2DM API's. I will keep this PR on draft as to not keep making and merging small PR's on this subject.

xdvriend commented 1 year ago

When I input a certain tensor into a ScalarMixedUSQTwoElectronOperatorComponent and then request the parameters of said component, the Tensor has changed.

This currently prevents me from correctly implementing the S^2 tensor operator for UHF. I'm looking into what's going wrong.

xdvriend commented 1 year ago

If the builds succeed, this PR should solve some bugs regarding USQTwoElectronOperator manipulation through the python bindings, as well as an implementation mistake in the UHF calcualteOrthonormalBasis2DM API.