SiteType
- class ase2sprkkr.sprkkr.sites.SiteType(atoms, occupation, reference_system=None, mesh=None)[source]
Definition of an atomic site. (By symmetry) equivalent sites should share the same definition. However, two same (by their atomic number) atoms in a spatially different positions (i.e. not by symmetry equal) should not share the same property.
Class hierarchy
Constructor
- __init__(atoms, occupation, reference_system=None, mesh=None)[source]
- Parameters:
occupation (dict) –
{ AtomicType: fraction } The type of the atom
Occupation of the site. If None is given, the default occupation of { T : 1.0 } is used, where T is determined by ASE atomic number corresponding to the site.
atoms (SPRKKRAtoms) – The atoms, into which the Site belongs
reference_system (ReferenceSystem) – Default reference system is used if None is given
mesh (Mesh) – Default ExponentialMesh is used if None is given
- property mesh
- property potential
The radial potential data of the site
- property charge
The radial charge data of the site
- property occupation
The method returns the :class:Occupation<ase2sprkkr.sprkkr.occupations.Occupation> - that represent the occupation of the site by atoms. The occupation captures the probability of occurence of the given atoms on the site. There can be only partial occupancy (the probability, that there is an atom on the site is not 100%).
The method creates the occupation, if it not exists, according to the ASE atoms object (using occpancy and symbols)
- property primary_symbol
Symbol of the most important (most probable) chemical element present on the site.
- property primary_atomic_number
Atomic symbol of the most important (most probable) chemical element present on the site.
- property atomic_types
This method provides the access to the atomic types of the current site.
- Returns:
atomic_types – Object, that can be indexed either by integer - position in the occupation (ordered) dictionary, or string - chemical symbol. It returns the atomic type, corresponding to the current position.
- Return type:
AtomicTypesLookup