feat: add the PySCFGroundStateSolver #35
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Pull Request Test Coverage Report for Build 5220560044
💛 - Coveralls |
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Rerunning CI here to see if the fix from qiskit-community/qiskit-nature#1202 propagates down to fix things here, too 👍 |
woodsp-ibm
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Jun 8, 2023
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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 |
woodsp-ibm
reviewed
Jun 8, 2023
This is currently not guaranteed to give the correct result. I know a way of fixing this when having the MO coefficients available but we do not have them here. Will investigate this in the future. For now, we simply do not compute the spin related values.
mrossinek
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Jun 9, 2023
woodsp-ibm
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Jun 9, 2023
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Summary
This PR adds the
PySCFGroundStateSolver, a new class which flips the API integration on its head, by using PySCF'sfcimodule 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
NumPyMinimumEigensolveralternative with afilter_criterionadded into it (see also Qiskit/qiskit#10194).Details and comments