Fix FCI RDM tensor contraction in test_accessing_rdm - #72
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Description
Fixes #52.
This PR resolves an energy mismatch assertion error in
test_accessing_rdm()when verifying Full Configuration Interaction (FCI) Reduced Density Matrices (RDMs).Root Cause
molecule.fci_one_rdmandmolecule.fci_two_rdminPyscfMolecularDatareturn spatial-orbital RDMs matching the spatial convention used bycisdandccsdRDMs. Previous test variations incorrectly treated these as spin-orbital tensors or applied incorrect cross-spin slicing, leading to tensor dimension mismatches or undercounted two-electron energy contributions.Changes Made
test_accessing_rdm()inopenfermionpyscf/tests/_pyscf_molecular_data_test.pyto contract spatial 1- and 2-body integrals (molecule.fci_one_rdmandmolecule.fci_two_rdm.Verification
Ran full test suite using PyTest in WSL environment: