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))
fermion_operator = get_fermion_operator(molecular_hamiltonian)
qubit_hamiltonian = bravyi_kitaev(fermion_operator)
evs = eigenspectrum(qubit_hamiltonian)
print('Solving the Qubit Hamiltonian (Bravyi-Kitaev): \n {}'.format(evs))
#symmetry_conserving_bravyi_kitaev(fermionicoperator,number_of_active_orbs,number_of_active_elec)
qubit_hamiltonian = symmetry_conserving_bravyi_kitaev(fermion_operator,
number_orbs, 3)
evs = eigenspectrum(qubit_hamiltonian)
print(
'Solving the Qubit Hamiltonian (Bravyi-Kitaev) Symmetry conserving: \n {}'.
format(evs))
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))
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]))
geometry = [('He', (0., 0., 0.)), ('He', (0., 0., bond_length))]
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,
run_ccsd=run_ccsd)
hf_energies += [molecule.get_energies()[0]]
mp2_energies += [molecule.get_energies()[1]]
ccsd_energies += [molecule.get_energies()[2]]
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,
run_fci=True)
fci_energies += [molecule.get_energies()[3]]
with open("He2_diss.dat", "w") as f:
f.write('%15s %15s %15s %15s %15s\n' %
("bond_length", "HF", "MP2", "CCSD", "FCI"))
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."
)