qc2nl / qc2

Facilitate the orchestration of quantum chemistry applications on quantum computers
https://qc2.readthedocs.io/
Apache License 2.0
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Extend VQE to include orbital optimization #26

Closed Cmurilochem closed 8 months ago

Cmurilochem commented 1 year ago

Adding orbital parametrization into variational forms as per issue #24.

Emieeel commented 1 year ago

I can help with this pull request. Idea is to import an only numpy-dependant orbital optimizer as a possible plugin to QC2. We can almost 1-to-1 get this from auto_oo.

Cmurilochem commented 1 year ago

I can help with this pull request. Idea is to import an only numpy-dependant orbital optimizer as a possible plugin to QC2. We can almost 1-to-1 get this from auto_oo.

Great @Emieeel. I really appreciate your help and experience in this matter. Qc2 is going through many changes at the moment and priorities may change. I suspect that ooVQE is still in our the mid-term list, and for this reason important. The changes and commits I have made here are based on your auto_oo.

Maybe it would be better to create a new PR from master?

Note: If you do not mind I assigned this issue to you but we can do it together.