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

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

 energies
 
 densities
 
 efermi
 
 structure
 
 data
 
 cbm
 
 vbm
 
 bandgap
 

Constructor & Destructor Documentation

def pawpyseed.analysis.defect_composition.PawpyData.__init__ (   self,
  structure,
  data,
  dos = None,
  vbm = None,
  cbm = None 
)
Arguments:
    structure (pymatgen.core.structure.Structure): crystal structure
    data: Whatever data is stored
    dos (pymatgen.electronic_structure.dos.DOS or list, None): A pymatgen
density of states or a list containing: 1) energies, 2) density
of states values at those energies, 3) the Fermi level.
    vbm (float, None): valence band maximum
    cbm (float, None): conduction band minimum

Member Function Documentation

def pawpyseed.analysis.defect_composition.PawpyData.as_dict (   self)
Returns a representation of the PawpyData
as a dictionary.
def pawpyseed.analysis.defect_composition.PawpyData.from_dict (   cls,
  data 
)
Takes the dictionary--data--and
returns a PawpyData instance.
def pawpyseed.analysis.defect_composition.PawpyData.from_yaml (   cls,
  filename 
)
Reads a PawpyData instance from
a file called filename.
def pawpyseed.analysis.defect_composition.PawpyData.set_band_properties (   vbm,
  cbm 
)
Set the VBM, CBM, and band gap.

Arguments:
    vbm (float): valence band maximum
    cbm (float): conduction band minimum
def pawpyseed.analysis.defect_composition.PawpyData.write_yaml (   self,
  filename 
)
Write the PawpyData as a yaml file
called filename

Member Data Documentation

pawpyseed.analysis.defect_composition.PawpyData.bandgap
pawpyseed.analysis.defect_composition.PawpyData.cbm
pawpyseed.analysis.defect_composition.PawpyData.data
pawpyseed.analysis.defect_composition.PawpyData.densities
pawpyseed.analysis.defect_composition.PawpyData.efermi
pawpyseed.analysis.defect_composition.PawpyData.energies
pawpyseed.analysis.defect_composition.PawpyData.structure
pawpyseed.analysis.defect_composition.PawpyData.vbm

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