charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=True,
propint=propint,
properties=properties,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
delete_MDPROP=delete_MDPROP,
run_ccsd=run_ccsd)
print("spinorbs = ", molecule.get_integrals_FCIDUMP()[1])
print('Hartree-Fock energy of {} Hartree.'.format(molecule.get_energies()[0]))
print('MP2 energy of {} Hartree.'.format(molecule.get_energies()[1]))
print('CCSD energy of {} Hartree.'.format(molecule.get_energies()[2]))
print('Dipole moment: {}.\n'.format(molecule.get_elecdipole()))
print('Quadrupole moment: {}.\n'.format(molecule.get_elecquadrupole()))
print('Polarizability: {}.\n'.format(molecule.get_elecpolarizability()))
print('property integrals in the MO basis: {}'.format(molecule.get_propint()))
property_hamiltonian = molecule.get_property_hamiltonian()
qubit_hamiltonian = jordan_wigner(property_hamiltonian)
print(property_hamiltonian)
print(qubit_hamiltonian)
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=fcidump,
point_nucleus=point_nucleus,
properties=properties,
save=save,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT)
print('Hartree-Fock energy of {} Hartree. From the hdf5 file: {}'.format(
molecule.get_energies()[0], molecule.get_from_file('hf_energy')))
print('Dipole moment: {}. From the hdf5 file: {}.'.format(
molecule.get_elecdipole(), molecule.get_from_file('elec_dipole')))
print('Quadrupole moment: {}. From the hdf5 file: {}'.format(
molecule.get_elecquadrupole(), molecule.get_from_file('elec_quadrupole')))
print('Polarizability: {}. From the hdf5 file: {}'.format(
molecule.get_elecpolarizability(),
molecule.get_from_file('elec_polarizability')))
print(
"The gradient can be read in the output. I've not define an option to extract it from the ouput yet."
)