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Published 20 hours ago • verified publisher icon quantumlib

Return none spin summed rdms

Open ncrubin opened this issue 5 years ago • 0 comments

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 avatar Jul 31 '20 21:07 ncrubin