OpenMXBasisSet

class OpenMXBasisSet(filename, tier=None, element=None, orbitals=None, occupations=None, hubbard_u=None, filling_method=None, pseudopotential=None, onsite_spin_orbit_split=None, onsite_spin_orbit_coupling=None, filter_mesh_cutoff=None, atomic_species=None, projector_shift=None, dft_half_parameters=None)

For a given element, this class represents the basis set read from an external file.

Parameters:

• filename (str) – Filename of the VPS pseudopotential file.

• tier (int) – Basis subset to use. Mutually exclusive with atomic_species.
  Default: 1 (corresponding to single-zeta set).

• element (PeriodicTableElement) – The element associated with this basis set.
  Default: None.

• orbitals (list) – The set of orbitals that forms this basis set. Each element in the list should be an instance of ConfinedOrbital, AnalyticalSplit, PolarizationOrbital, NumericalOrbital, or HydrogenOrbital.
  Default: None.

• occupations (list of floats) – The initial occupation of the basis orbitals.
  Default: None.

• hubbard_u (PhysicalQuantity of type energy) – The Hubbard U for each orbital shell.
  Default: None.

• filling_method (SphericalSymmetric | Anisotropic) – The method used for setting up the initial occupation.
  Default: SphericalSymmetric.

• pseudopotential (NormConservingPseudoPotential) – The pseudopotential to be used for generating this basis set.
  Default: None.

• onsite_spin_orbit_split (PhysicalQuantity of type energy) – Spin-orbit splitting for each orbital.
  Default: No splitting.

• onsite_spin_orbit_coupling (list) – The relative coupling term for spin-orbit interaction.
  Default: None.

• filter_mesh_cutoff (positive PhysicalQuantity of type energy) – Specify a cutoff for filtering the basis functions.
  Default: None.

• atomic_species (string) – Uncontracted basis specification. Mutually exclusive with tier. This string is interpreted as (<orbital name><number of uncontracted shells>)... e.g. "s4p3d1"
  Default: None.

• projector_shift (PseudoPotentialProjectorShift) – Pseudopotential projector shift for each angular momentum.
  Default: None

• dft_half_parameters (DFTHalfParameters | Automatic | Disabled) – The DTF-1/2 parameters used for this basis set in the LCAO calculation. When set to Automatic the DFT-1/2 parameters will be populated from a table of optimized parameters. By setting it to Disabled DFT-1/2 will not be active for this basis set. This is used to disable DFT-1/2 for some elements or atomic sites while DFT-1/2 may be active for other atoms in the configuration.
  Default: Automatic

angularMomenta()

Returns:

The angular momenta of the basis set.

Return type:

list

atomicSpecies()

Returns:

The uncontracted basis description as a dictionary.

Return type:

dict

atomicSpeciesString()

Returns:

The uncontracted basis description as a string.

Return type:

str

dftHalfParameters()

The DFT-1/2 parameters.

Returns:

The DFT-1/2 parameters.

Return type:

DFTHalfParameters

element()

Returns:

The element associated with this basis set.

Return type:

PeriodicTableElement

filename()

Returns:

The user given filename of the OpenMX PAO basis set file.

Return type:

str

fillingMethod()

Returns:

The method used for setting up the initial occupation.

Return type:

SphericalSymmetric | Anisotropic

filterMeshCutoff()

Returns:

The cutoff for the filter function

Return type:

PhysicalQuantity of type energy

hubbardU()

Returns:

The Hubbard U energy for each orbital shell.

Return type:

PhysicalQuantity of type energy

nlinfo()

Returns:

The nlinfo.

Return type:

dict

numberOfValenceElectrons()

Private function for the getting the total number of electrons.

occupations()

Returns:

The occupations associated with the orbitals.

Return type:

list

onsiteSpinOrbitCoupling()

Returns:

The relative coupling term for spin-orbit interaction.

Return type:

list

onsiteSpinOrbitSplit()

Returns:

The spin-orbit splitting of each orbital

Return type:

PhysicalQuantity of type energy or None.

orbitals()

Returns:

The orbitals that forms this basis set.

Return type:

list of ConfinedOrbital | AnalyticalSplit | PolarizationOrbital | NumericalOrbital | HydrogenOrbital

projectorShift()

Returns:

The projector shift energies specified for each angular momentum.

Return type:

PseudoPotentialProjectorShift

pseudopotential()

Returns:

The pseudopotential used in generating the basis set.

Return type:

NormConservingPseudoPotential

tier()

Returns:

The basis subset level used in the calculation.

Return type:

int | None

uniqueString()

Return a unique string representing the state of the object.