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
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