def test_hamiltonian_consistency(geom: str, basis: str, trafo: str): parameters_qc = qc.ParametersQC(geometry=geom, basis_set=basis, outfile="asd") hqc1 = qc.QuantumChemistryPsi4(parameters=parameters_qc).make_hamiltonian( transformation=trafo) hqc2 = qc.QuantumChemistryPySCF(parameters=parameters_qc).make_hamiltonian( transformation=trafo) assert (hqc1.qubit_operator == hqc2.qubit_operator)
def test_energies_psi4(method): parameters_qc = qc.ParametersQC(geometry="data/h2.xyz", basis_set="6-31g") psi4_interface = qc.QuantumChemistryPsi4(parameters=parameters_qc) result = psi4_interface.compute_energy(method=method) assert result is not None