def heh_system(): basis = 'sto-3g' multiplicity = 1 charge = 1 geometry = [('He', [0.0, 0.0, 0.0]), ('H', [0, 0, 0.75])] molecule = MolecularData(geometry, basis, multiplicity, charge) # Run Psi4. molecule = run_psi4(molecule, run_scf=True, run_mp2=False, run_cisd=False, run_ccsd=False, run_fci=True, delete_input=False) molecule, gs_wf, n_density, eigen_val = get_molecule_openfermion(molecule, eigen_index=2) rdm_generator = SpinOrbitalDensity(n_density, molecule.n_qubits) transform = jordan_wigner return n_density, rdm_generator, transform, molecule
def system_h4(): print('Running System Setup H4') basis = 'sto-3g' multiplicity = 1 charge = 0 r = 0.75 geometry = [('H', [0.0, 0.0, 0.0]), ('H', [0, 0, r]), ('H', [0, 0, 2 * r]), ('H', [0, 0, 3 * r])] molecule = MolecularData(geometry, basis, multiplicity, charge) # Run Psi4. molecule = run_psi4(molecule, run_scf=True, run_mp2=False, run_cisd=False, run_ccsd=False, run_fci=True, delete_input=False) molecule, gs_wf, n_density, eigen_val = get_molecule_openfermion( molecule, eigen_index=0) rdm_generator = AntiSymmOrbitalDensity(n_density, molecule.n_qubits) transform = jordan_wigner return n_density, rdm_generator, transform, molecule