pawpyseed.analysis.defect_composition.BasisExpansion Class Reference

Inheritance diagram for pawpyseed.analysis.defect_composition.BasisExpansion:

Collaboration diagram for pawpyseed.analysis.defect_composition.BasisExpansion:

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

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

• /home/kyle/Research/projects/pawpyseed/pawpyseed/analysis/defect_composition.py