Expanding orbital optimization in orbital_optimizer.py: enabling orbital optimization between spaces

tequilahub / tequila

A High-Level Abstraction Framework for Quantum Algorithms

MIT License

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Expanding orbital optimization in orbital_optimizer.py: enabling orbital optimization between spaces #328

Closed pwkj closed 4 months ago

pwkj commented 7 months ago

I addressed the problem in orbital_optimizer.py to facilitate orbital optimization between spaces, namely, inactive->active, inactive->virtual, and active->virtual. In its current state, the implementation is restricted to active->active.

kottmanj commented 6 months ago

Hi Phillip. PR looks good; just a few remarks concerning the overall compatibility with other keywords/encodings. Just let me know if anything is unclear.

kottmanj commented 6 months ago

almost there. Will need a bit of time for the next comment round.

kottmanj commented 4 months ago

closing for now