DMET with unrestricted HF as a solver

goodchemistryco / Tangelo

A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.

https://goodchemistryco.github.io/Tangelo/

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Open alexfleury-sb opened 1 month ago

alexfleury-sb commented 1 month ago

Before this pull request, DMET supported restricted HF for DMET fragments. This includes a fix for ROHF and adds support for UHF as solvers.