예제 #1
0
                               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)
예제 #2
0
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."
)