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Return none spin summed rdms #52

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ncrubin opened this issue Jul 31, 2020 · 0 comments

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good first issue

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ncrubin commented Jul 31, 2020

RDMs returned from pyscf are spin summed. Use https://sunqm.github.io/pyscf/_modules/pyscf/fci/direct_spin1.html#FCISolver.make_rdm12s

to return non-spin summed versions. Recombine spin-separated RDMs like run_psi4 to get spin-orbital rdms before returning to OpenFermion.

ncrubin added the good first issue label

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