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(
