Implementation of Frozen Natural Orbitals (FNO)

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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Closed alexfleury-sb closed 7 months ago

alexfleury-sb commented 7 months ago

Implementation of Frozen Natural Orbitals framework to truncate the virtual space. It works for the restricted and unrestricted cases.

alexfleury-sb commented 7 months ago

Summary of changes:

threshold is now a float. Alpha and beta threshold are expected to be the same. It could be extended if a special use-case needs different threshold per spin.
I removed typehints. It also removes some dependencies, so I think it is the better alternative (at least before we start deprecating python<3.10, where typehinting is not standard).