search

quantumlib / OpenFermion-PySCF

OpenFermion plugin to interface with the electronic structure package PySCF.
Apache License 2.0
105 stars 44 forks source link

Return none spin summed rdms #52

Open ncrubin opened 4 years ago

ncrubin commented 4 years ago

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.