NamedPointDefect¶
- class NamedPointDefect(point_defect, index, name, constituent_indices=None, constituent_point_defects=None)¶
Create an object that stores a point defect with extra information about the name, index and constituent defects (if any).
- Parameters:
point_defect (
Vacancy|Substitutional|Interstitial|DefectCluster|SplitInterstitial) – The point defect to storeindex (int) – The index of unique defects of the specific defect.
name (str) – The name of the defect.
constituent_indices (list of int | None) – Indices of the defects that make up the named defect. None for single defects, list of int for compound defects.
constituent_point_defects (list of defect types | None) – The defects that make up the named defect. None for single defects, list of defect types for compound defects.
- constituentIndices()¶
- Returns:
Indices of the defects that make up the named defect. None for single defects, list of int for compound defects.
- Return type:
list of int | None
- constituentPointDefects()¶
- Returns:
The defects that make up the named defect. None for single defects, list of defect types for compound defects.
- Return type:
list of defect types | None
- index()¶
- Returns:
Return the defect unique index
- Return type:
int
- name()¶
- Returns:
Return the name of the defect
- Return type:
str
- pointDefect()¶
- Returns:
Return the stored point defect.
- Return type:
Vacancy|Substitutional|Interstitial|DefectCluster|SplitInterstitial
- uniqueString()¶
Return a unique string representing the state of the object.
Notes¶
The NamedPointDefect contains a point defect definition as well as some information regarding the symmetry of the defect. This information is used to uniquely identify symmetrically equivalent representations of the defect in ChargedPointDefectConfiguration and diffusion calculations. NamedPointDefect objects are automatically created by defect generators derived from the BaseDefectGenerator class.