PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Static Public Member Functions | List of all members
pawpyseed.analysis.defect_composition.BasisExpansion Class Reference
Inheritance diagram for pawpyseed.analysis.defect_composition.BasisExpansion:
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Collaboration diagram for pawpyseed.analysis.defect_composition.BasisExpansion:
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Static Public Member Functions

def makeit (generator)
 

Additional Inherited Members

- Public Member Functions inherited from pawpyseed.analysis.defect_composition.PawpyData
def __init__ (self, structure, data, dos=None, vbm=None, cbm=None)
 
def set_band_properties (vbm, cbm)
 
def as_dict (self)
 
def write_yaml (self, filename)
 
def from_dict (cls, data)
 
def from_yaml (cls, filename)
 
- Public Attributes inherited from pawpyseed.analysis.defect_composition.PawpyData
 energies
 
 densities
 
 efermi
 
 structure
 
 data
 
 cbm
 
 vbm
 
 bandgap
 

Detailed Description

The data member for the BasisExpansion is 2D array of shape
(wf.nband, basis.nband * basis.nwk * basis.nspin).
Each item is the projection of a band of wf onto a band of
basis for a given k-point index and spin index.

Member Function Documentation

def pawpyseed.analysis.defect_composition.BasisExpansion.makeit (   generator)
static

The documentation for this class was generated from the following file: