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
, orHydrogenOrbital
. 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: Nonedft_half_parameters (
DFTHalfParameters
|Automatic
|Disabled
) – The DTF-1/2 parameters used for this basis set in the LCAO calculation. When set toAutomatic
the DFT-1/2 parameters will be populated from a table of optimized parameters. By setting it toDisabled
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:
- element()¶
- Returns:
The element associated with this basis set.
- Return type:
- 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:
- pseudopotential()¶
- Returns:
The pseudopotential used in generating the basis set.
- Return type:
- 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.