HuckelCalculator

class HuckelCalculator(basis_set=None, pair_potentials=None, charge=None, numerical_accuracy_parameters=None, iteration_control_parameters=None, poisson_solver=None, weighting_scheme=None, checkpoint_handler=None, spin_polarization=None, fixed_spin_moment=None, dynamical_matrix_parameters=None, algorithm_parameters=None, hamiltonian_derivatives_parameters=None, parallel_parameters=None)

Class for representing calculations using the extended Huckel model for configurations of the type MoleculeConfiguration and BulkConfiguration.

Parameters:
  • basis_set (list of HuckelBasisParameters) – An object describing the basis set used for the Extended-Huckel calculation.
    Default: HoffmannHuckelParameters.All
  • pair_potentials (PairPotential) – The repulsive pair potentials used for total energy and force calculations.
    Default: No pair potential
  • charge (float) – The charge of the system; a charge of -1 corresponds to one extra electron.
    Default: 0.0
  • numerical_accuracy_parameters (NumericalAccuracyParameters) –

    The NumericalAccuracyParameters used for the self-consistent Huckel calculation.
    Default:

    NumericalAccuracyParameters(
        density_mesh_cutoff=10.0*Hartree,
        k_point_sampling=MonkhorstPackGrid(1, 1, 1),
        radial_step_size=0.01*Angstrom,
        density_cutoff=1.0e-6,
        interaction_max_range=10.0*Angstrom,
        number_of_reciprocal_points=1024,
        reciprocal_energy_cutoff=1250.0*Hartree,
        occupation_method=FermiDirac(300.0*Kelvin))
    
  • iteration_control_parameters (IterationControlParameters) – The IterationControlParameters used for the self- consistent Huckel calculation. For non-self-consistent calculations set this parameter to NonSelfconsistent.
    Default: NonSelfconsistent.
  • poisson_solver (DirectSolver | MultigridSolver | FastFourierSolver | FastFourier2DSolver) – The Poisson solver used to determine the electrostatic potential.
    Default: Configuration dependent. FastFourierSolver for a BulkConfiguration without any metallic or dielectric SpatialRegion.
  • weighting_scheme (HoffmannWeighting | WolfsbergWeighting) – The weighting scheme used for calculating off-site matrix elements of the Huckel Hamiltonian.
    Default: WolfsbergWeighting
  • checkpoint_handler (CheckpointHandler) – The CheckpointHandler used for specifying the save-file and the time interval. between saving the calculation during the scf-loop.
    Default: A default CheckpointHandler object.
  • spin_polarization (Unpolarized | Polarized | Noncollinear | SpinOrbit) – Flag indicating if the calculation is spin-polarized or not.
    Default: Unpolarized
  • fixed_spin_moment (float | False) – Total spin moment (per unit cell) to use, defined as \(\Delta N = N_\up - N_\down\), where \(N_up\) and \(N_down\) are the number of electrons in the Up and Down spin channels, respectively. When specified the spin moment will be fixed at the given value by introducing separate Fermi levels for the Up and Down spin channels. Can only be specified when doing a calculation with polarized spin. If set to False the spin moment will not be fixed - a single Fermi level is used.
    Default: False
  • dynamical_matrix_parameters (not used) –

    Deprecated since version 2015: See the DynamicalMatrix analysis object.

  • algorithm_parameters (AlgorithmParameters) –

    The AlgorithmParameters used for calculating the density matrix.
    Default:

    AlgorithmParameters(
        density_matrix_method=DiagonalizationSolver(),
        store_grids=True,
        store_basis_on_grid=Automatic,
        store_energy_density_matrix=Automatic,
        scf_restart_step_length=0.1*Angstrom,
        use_symmetries=False)
    
  • hamiltonian_derivatives_parameters (not used) –

    Deprecated since version 2015: See the HamiltonianDerivatives analysis object.

  • parallel_parameters (ParallelParameters) –

    The parameters used to control parallelization options.
    Default:

    ParallelParameters(
        processes_per_neb_image=None,
        processes_per_individual=None,
        processes_per_bias_point=None,
        processes_per_saddle_search=1)
    
algorithmParameters()
Returns:The algorithm parameters.
Return type:AlgorithmParameters
basisSet()
Returns:The basis set associated with the Hamiltonian parametrization.
Return type:BasisSet
charge()
Returns:The charge of the system.
Return type:float
checkpointHandler()
Returns:The CheckpointHandler used for specifying the save-file and the time interval. between saving the calculation during the scf-loop.
Return type:CheckpointHandler
dynamicalMatrixParameters()

This method is deprecated.

fixedSpinMoment()

Get the fixed spin moment.

Returns:The fixed spin moment or False if the spin moment is not held fixed.
Return type:float | False
hamiltonianDerivativesParameters()

This method is deprecated.

hamiltonianParametrization()
Returns:The Hamiltonian parametrization associated with a semi-empirical calculator.
Return type:SemiEmpiricalHamiltonianParametrization
isConverged()
Returns:True when the call to “update()” resulted in a converged SCF loop.
Return type:bool
iterationControlParameters()
Returns:The IterationControlParameters used for a self-consistent calculation. For non-self-consistent calculations this parameter is NonSelfconsistent.
Return type:IterationControlParameters
metatext()
Returns:The metatext of the object or None if no metatext is present.
Return type:str | unicode | None
numberOfSpins()
Returns:The number of spins.
Return type:int
numericalAccuracyParameters()
Returns:The NumericalAccuracyParameters used for the self-consistent Huckel calculation.
Return type:NumericalAccuracyParameters
pairPotentials()
Returns:The repulsive pair potentials used for total energy and force calculations.
Return type:PairPotential
parallelParameters()
Returns:The parameters used to control parallelization options.
Return type:ParallelParameters
poissonSolver()
Returns:The Poisson solver used to determine the electrostatic potential.
Return type:DirectSolver | MultigridSolver | FastFourierSolver | FastFourier2DSolver
setCheckpointHandler(checkpoint_handler)

Set the the checkpoint handler.

Parameters:checkpoint_handler (CheckpointHandler) – The CheckpointHandler used for specifying the save-file and the time interval. between saving the calculation during the scf-loop.
setHamiltonianParametrization(hamiltonian_parametrization)

Set and check the Hamiltonian parametrization.

Parameters:hamiltonian_parametrization (HamiltonianParametrization) – An object describing the Hamiltonian parametrization for the semi-empirical calculation.
setIterationControlParameters(iteration_control_parameters)

Set the iteration control parameters.

Parameters:iteration_control_parameters (IterationControlParameters) – The IterationControlParameters used for a self-consistent calculation. For non-self-consistent calculations this parameter is NonSelfconsistent.
setMetatext(metatext)

Set a given metatext string on the object.

Parameters:metatext (str | unicode | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.
setNumericalAccuracyParameters(numerical_accuracy_parameters)

Set the numerical accuracy parameters.

Parameters:numerical_accuracy_parameters (NumericalAccuracyParameters) – The NumericalAccuracyParameters used for the self-consistent Huckel calculation.
setPairPotentials(pair_potentials)

Set the pair potentials.

Parameters:pair_potentials (PairPotential) – The repulsive pair potentials used for total energy and force calculations.
setParallelParameters(parallel_parameters)

Set the parallel paramters.

Parameters:parallel_parameters (ParallelParameters) – The parameters used to control parallelization options.
setPoissonSolver(poisson_solver)

Set the poisson solver.

Parameters:poisson_solver (DirectSolver | MultigridSolver | FastFourierSolver | FastFourier2DSolver) – The Poisson solver used to determine the electrostatic potential.
setSpinPolarization(spin_polarization)

Set the spin polarization.

Parameters:spin_polarization (Unpolarized | Polarized | Noncollinear | SpinOrbit) – Flag indicating if the calculation is spin-polarized or not.
setWeightingScheme(weighting_scheme)

Set the weighting scheme.

Parameters:weighting_scheme (HoffmannWeighting | WolfsbergWeighting) – The weighting scheme used for calculating off-site matrix elements of the Huckel Hamiltonian.
spinPolarization()
Returns:Flag indicating if the calculation is spin-polarized or not.
Return type:Unpolarized | Polarized | Noncollinear | SpinOrbit
upgrade(configuration)
versionUsed()
Returns:The version of ATK used to update the calculator.
Return type:str
weightingScheme()
Returns:The weighting scheme used for calculating off-site matrix elements of the Huckel Hamiltonian.
Return type:HoffmannWeighting | WolfsbergWeighting

Attention

The HuckelCalculator is being deprecated. Use the SemiEmpiricalCalculator with the HuckelHamiltonianParametrization instead.

Usage Examples

Perform a self-consistent Hückel calculation by setting the IterationControlParameters

iteration_control_parameters = IterationControlParameters(
    damping_factor=0.05,
    number_of_history_steps=12,
    )

calculator = HuckelCalculator(
    iteration_control_parameters=iteration_control_parameters,
    )

Restart a Hückel calculation using the self-consistent state from a previous calculation

# Read in the BulkConfiguration with the old SCF state
old_calculation=nlread("filename.nc",BulkConfiguration)[0]

# Define the BulkConfiguration with the same number of atoms and the same elements
new_calculation=BulkConfiguration(...)

# Define the calculator
old_calculator = old_calculation.calculator()

# make a clone of the old calculator
new_calculator = old_calculator()

# Attach the calculator and use the old initial state
new_calculation.setCalculator(new_calculator,initial_state=old_calculation)

Calculate the spin-polarized band structure of iron. Note that spin-polarized calculations must be self-consistent.

# Set up iron in the BCC configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=BodyCenteredCubic(2.8665*Angstrom),
    elements=[Iron],
    cartesian_coordinates=[[ 0.,  0.,  0.]]*Angstrom
    )

# Setup spin-polarized calculation
numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(4, 4, 4) )

calculator = HuckelCalculator(
    basis_set=CerdaHuckelParameters.Iron_bcc_Basis,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    iteration_control_parameters=IterationControlParameters(),
    spin_polarization=True,
    )
bulk_configuration.setCalculator(calculator)

# Calculate the bandstructure
bandstructure = Bandstructure(
    configuration=bulk_configuration,
    route=['G', 'H', 'P', 'G', 'N', 'P', 'N', 'H'],
    )
nlsave('fe_huckel.nc', bandstructure)


Notes

For the details of the extended-Hückel model, see the chapter on ATK-SE.

Default is that the Hückel calculation is non-self-consistent. To make it self-consistent you must set the IterationControlParameters.

Note that most parameters are fitted for non-self-consistent situations, and to apply the parameters for self-consistent situations the vacuum_level of each element must be shifted to cancel the additional onsite term in the reference structure where the parameters where fitted.