description = 'R' + str(bond_length) + '_ccsd'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
if os.path.exists("{}/{}.hdf5".format(data_directory, molecule.name)) is False:
print(
"No file found. You should first run a calculation with save=True (see LiH_save.py)"
)
sys.exit(0)
print("HDF5 file found, loading from file. Name : {}".format(
molecule.get_from_file('name')))
print('Hartree-Fock energy of {} Hartree.'.format(
molecule.get_from_file('hf_energy')))
print('MP2 energy of {} Hartree.'.format(molecule.get_from_file('mp2_energy')))
print('CCSD energy of {} Hartree.'.format(
molecule.get_from_file('ccsd_energy')))
E_core = molecule.get_from_file('nuclear_repulsion')
one_body_coeff = molecule.get_from_file('one_body_coefficients')
two_body_coeff = molecule.get_from_file('two_body_coefficients')
fermionic_ham_print = molecule.get_from_file('print_molecular_hamiltonian')
print('Core energy : {} Hartree.'.format(E_core))
#print('Molecular Hamiltonian : {}'.format(fermionic_ham_print))
""" If one actually wants to use it to construct the qubit Hamiltonian, do :
fermionic_ham = InteractionOperator(float(E_core),one_body_coeff,two_body_coeff)
qubit_ham = jordan_wigner(fermionic_ham)
evs = min(eigenspectrum(qubit_ham))
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."
)
save=save)
if save is False:
molecular_hamiltonian = molecule.get_molecular_hamiltonian()[0]
qubit_hamiltonian = jordan_wigner(molecular_hamiltonian)
evs = eigenspectrum(qubit_hamiltonian)
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('Solving the Qubit Hamiltonian (Jordan-Wigner): \n {}'.format(
min(evs)))
else:
print("HDF5 file found, loading from file. Name : {}".format(
molecule.get_from_file('name')))
print('Hartree-Fock energy of {} Hartree.'.format(
molecule.get_from_file('hf_energy')))
print('MP2 energy of {} Hartree.'.format(
molecule.get_from_file('mp2_energy')))
print('CCSD energy of {} Hartree.'.format(
molecule.get_from_file('ccsd_energy')))
E_core = molecule.get_from_file('nuclear_repulsion')
one_body_coeff = molecule.get_from_file('one_body_coefficients')
two_body_coeff = molecule.get_from_file('two_body_coefficients')
molecular_ham_print = molecule.get_from_file('print_molecular_hamiltonian')
molecular_ham = InteractionOperator(float(E_core), one_body_coeff,
two_body_coeff)
qubit_ham = jordan_wigner(molecular_ham)
evs = min(eigenspectrum(qubit_ham))
print("Ground-state of the qubit Hamiltonian is {}.".format(evs))
print()
description = 'R' + str(bond_length) + '_ccsd'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
multiplicity=multiplicity,
charge=charge,
description=description,
data_directory=data_directory)
if os.path.exists("{}/{}.hdf5".format(data_directory,molecule.name)) is False:
print("No file found. You should first run a calculation with save=True (see LiH_save.py")
sys.exit(0)
print("HDF5 file found, loading from file. Name : {}".format(molecule.get_from_file('name')))
print('Hartree-Fock energy of {} Hartree.'.format(molecule.get_from_file('hf_energy')))
print('MP2 energy of {} Hartree.'.format(molecule.get_from_file('mp2_energy')))
print('CCSD energy of {} Hartree.'.format(molecule.get_from_file('ccsd_energy')))
E_core=molecule.get_from_file('nuclear_repulsion')
one_body_coeff = molecule.get_from_file('one_body_coefficients')
two_body_coeff = molecule.get_from_file('two_body_coefficients')
fermionic_ham_print = molecule.get_from_file('print_molecular_hamiltonian')
print('Core energy : {} Hartree.'.format(E_core))
#print('Molecular Hamiltonian : {}'.format(fermionic_ham_print))
""" If one actually wants to use it to construct the qubit Hamiltonian, do :
fermionic_ham = InteractionOperator(float(E_core),one_body_coeff,two_body_coeff)
qubit_ham = jordan_wigner(fermionic_ham)
evs = min(eigenspectrum(qubit_ham))
"""