description = 'R' + str(bond_length) + '_scf' relativistic = True molecule = MolecularData_Dirac(geometry=geometry, basis=basis, multiplicity=multiplicity, charge=charge, speed_of_light=speed_of_light, description=description, relativistic=relativistic, data_directory=data_directory) molecule = run_dirac(molecule, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, delete_FCIDUMP=delete_FCIDUMP, run_ccsd=run_ccsd, relativistic=relativistic, speed_of_light=speed_of_light) 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(evs))
print() run_ccsd = True point_nucleus = True description = 'ccsd' 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, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, run_ccsd=run_ccsd) molecular_hamiltonian = molecule.get_molecular_hamiltonian()[0] number_orbs = len(molecule.get_integrals_FCIDUMP()[1]) print('size spinorbs : {}'.format(number_orbs)) 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. (WRONG)'.format(molecule.get_energies()[1])) print('CCSD energy of {} Hartree. (WRONG)'.format(molecule.get_energies()[2])) print('Solving the Qubit Hamiltonian (Jordan-Wigner): \n {}'.format(evs))
manual_option="""**RELCCSD *CCENER .NOSDT""" molecule = MolecularData_Dirac(geometry=geometry, basis=basis, multiplicity=multiplicity, charge=charge, description=description, relativistic=relativistic, data_directory=data_directory) molecule = run_dirac(molecule, manual_option=manual_option, relativistic=relativistic, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, delete_FCIDUMP=delete_FCIDUMP, run_ccsd=run_ccsd) 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(evs))
print('NONREL Dirac calculation') print('#' * 40) print() run_ccsd = True if run_ccsd: description = 'R' + str(bond_length) + '_ccsd' else: description = 'R' + str(bond_length) + '_scf' molecule = MolecularData_Dirac(geometry=geometry, basis=basis, multiplicity=multiplicity, charge=charge, description=description, data_directory=data_directory) molecule = run_dirac(molecule, 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_FCIDUMP=delete_FCIDUMP, run_ccsd=run_ccsd, save=save) 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]))
run_ccsd = True description = 'R' + str(bond_length) + '_ccsd' point_nucleus = True relativistic = False molecule = MolecularData_Dirac(geometry=geometry, basis=basis, charge=charge, description=description, data_directory=data_directory) molecule_ccsd = run_dirac(molecule, fcidump=True, point_nucleus=point_nucleus, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, relativistic=relativistic, run_ccsd=run_ccsd) print("spinorbs = ", molecule_ccsd.get_integrals_FCIDUMP()[1]) molecular_hamiltonian = molecule_ccsd.get_molecular_hamiltonian()[0] qubit_hamiltonian = jordan_wigner(molecular_hamiltonian) evs = eigenspectrum(qubit_hamiltonian) print('Hartree-Fock energy of {} Hartree.'.format( molecule_ccsd.get_energies()[0])) print('MP2 energy of {} Hartree.'.format(molecule_ccsd.get_energies()[1])) print('CCSD energy of {} Hartree.'.format(molecule_ccsd.get_energies()[2])) print('Solving the Qubit Hamiltonian (Jordan-Wigner): \n {}'.format(evs))
point_nucleus = True molecule = MolecularData_Dirac(geometry=geometry, basis=basis, multiplicity=multiplicity, charge=charge, description=description, data_directory=data_directory) # This has to be set because the CCSD in Dirac will be performed on HeH+ instead of HeH, because of it does not handle open-shell correctly. manual_option = "**RELCCSD\n*CCENER\n.NOSDT" molecule = run_dirac(molecule, point_nucleus=point_nucleus, manual_option=manual_option, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, delete_FCIDUMP=delete_FCIDUMP, run_ccsd=run_ccsd) 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(evs))
properties = ['MOLGRD', 'DIPOLE', 'QUADRUPOLE', 'EFG', 'POLARIZABILITY'] #properties = False molecule = MolecularData_Dirac(geometry=geometry, basis=basis, 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()))
delete_MDCINT = True geometry = [('H', (0., 0., 0.)), ('H', (0., 0., bond_length))] print() print('#'*40) print('NONREL Dirac calculation') print('#'*40) print() run_dft="LDA" point_nucleus = True description = 'R' + str(bond_length) + '_' + run_dft molecule = MolecularData_Dirac(geometry=geometry, basis=basis, charge=charge, description=description, data_directory=data_directory) molecule = run_dirac(molecule, point_nucleus=point_nucleus, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, NONREL=True, get="DFCOEF", run_dft=run_dft) print('DFT energy of {} Hartree.'.format(molecule.get_energies()[0]))
run_ccsd = True if run_ccsd: description = 'R' + str(bond_length) + '_ccsd' else: description = 'R' + str(bond_length) + '_scf' molecule = MolecularData_Dirac(geometry=geometry, basis=basis, charge=charge, relativistic=relativistic, description=description, data_directory=data_directory) molecule = run_dirac(molecule, fcidump=fcidump, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, run_ccsd=run_ccsd, relativistic=relativistic) 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(evs))
print('#' * 40) print('NONREL Dirac calculation') print('#' * 40) print() run_ccsd = True point_nucleus = True description = 'R' + str(bond_length) + '_ccsd' molecule = MolecularData_Dirac(geometry=geometry, basis=basis, special_basis=special_basis, charge=charge, description=description, data_directory=data_directory) molecule = run_dirac(molecule, fcidump=True, operator=operator, point_nucleus=point_nucleus, delete_input=delete_input, delete_xyz=delete_xyz, delete_output=delete_output, delete_MRCONEE=delete_MRCONEE, delete_MDCINT=delete_MDCINT, 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]))
description = 'R' + str(bond_length) + '_scf' save = True properties = ['MOLGRD', 'DIPOLE', 'QUADRUPOLE', 'EFG', 'POLARIZABILITY'] 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(