feat: add the PySCFGroundStateSolver

qiskit-community / qiskit-nature-pyscf

Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/

Apache License 2.0

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feat: add the PySCFGroundStateSolver #35

Closed mrossinek closed 1 year ago

mrossinek commented 1 year ago

Summary

This PR adds the PySCFGroundStateSolver, a new class which flips the API integration on its head, by using PySCF's fci module to allow solving Qiskit Nature problems. This obviously will not scale to huge problems but I find this to be a useful utility when testing and debugging classical computational workflows in Qiskit Nature. Especially since this approach is a lot more performant than the NumPyMinimumEigensolver alternative with a filter_criterion added into it (see also https://github.com/Qiskit/qiskit-terra/issues/10194).

Details and comments

coveralls commented 1 year ago

Pull Request Test Coverage Report for Build 5220560044

49 of 53 (92.45%) changed or added relevant lines in 2 files are covered.
No unchanged relevant lines lost coverage.
Overall coverage increased (+7.9%) to 77.632%

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
qiskit_nature_pyscf/pyscf_ground_state_solver.py	48	52	92.31%
<!--	Total:	49	53	92.45%	-->

Totals
Change from base Build 5219162798:	7.9%
Covered Lines:	118
Relevant Lines:	152

💛 - Coveralls

mrossinek commented 1 year ago

Rerunning CI here to see if the fix from https://github.com/qiskit-community/qiskit-nature/pull/1202 propagates down to fix things here, too :+1:

mrossinek commented 1 year ago

Thanks for the review! Seems like I overlooked quite a lot of things. I guess I should go back to my development style of always writing TODO in places which I have not actually written a proper message yet rather than putting something semi-useful in there because then the TODO will actually stand out to me :upside_down_face: