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Add ability to output initial Hartree-Fock state#9

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cferenba wants to merge 1 commit intomainfrom
cferenba/add-initial-state
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Add ability to output initial Hartree-Fock state#9
cferenba wants to merge 1 commit intomainfrom
cferenba/add-initial-state

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@cferenba cferenba commented May 6, 2026

This PR adds logic to hamgen.py to output the initial Hartree-Fock state. A few notes:

  • Currently the output format is .npy, to match what's done in the time-evolution code. It shouldn't be difficult to add other formats if needed.
  • For now I'm assuming that all active electrons are in the lowest active orbitals. A better solution would be to use the electron location pyscf_scf.mo_occ, except that information is currently lost in the transition from ham1 to ham2.
  • Let me know if you have better names to suggest for any of the variables or functions. In particular I notice that the term state is now overloaded, being used for both the configuration information and the initial state vector.

@cferenba cferenba requested a review from BrendanKKrueger May 6, 2026 22:44
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