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Create an SCIState class for describing quantum states #91

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merged 16 commits into from
Oct 29, 2024
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@caleb-johnson caleb-johnson commented Oct 28, 2024

Fixes #85

This PR adds an SCIState dataclass. This is being added since pyscf.fci.selected_ci.SCIVector does not provide a public API for accessing the determinants, leaving it to the user to figure out how to reason about the amplitudes.

@caleb-johnson caleb-johnson changed the title Create an SCIState class for describing states found during SCI Create an SCIState class for describing quantum states Oct 28, 2024
@caleb-johnson caleb-johnson merged commit 0b7dae5 into main Oct 29, 2024
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@caleb-johnson caleb-johnson deleted the ci-vec branch October 29, 2024 15:20
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Users can't map wavefunc coeffs to the corresponding configuration
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