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Fix FCI RDM tensor contraction in test_accessing_rdm #72

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Fix FCI RDM tensor contraction in test_accessing_rdm #72

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4 changes: 2 additions & 2 deletions openfermionpyscf/tests/_pyscf_molecular_data_test.py
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Original file line number Diff line number Diff line change
Expand Up @@ -63,10 +63,10 @@ def test_accessing_rdm():

rdm1 = molecule.fci_one_rdm
rdm2 = molecule.fci_two_rdm
#e_ref = molecule._pyscf_data['fci'].e_tot
e_ref = molecule._pyscf_data['fci'].e_tot
e_tot = (numpy.einsum('pq,pq', h1, rdm1) +
numpy.einsum('pqrs,pqrs', h2, rdm2) * .5 + e_core)
numpy.testing.assert_almost_equal(e_tot, -1.1516827321, 9)
numpy.testing.assert_almost_equal(e_tot, e_ref, 7)

def test_ccsd_amps():
mo = molecule.canonical_orbitals
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