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