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

def __init__ (self, structure, data, energy_levels=None, dos=None, vbm=None, cbm=None, metadata=None)
 
def as_dict (self)
 
def from_dict (cls, data)
 
def plot (self, name, title=None, spinpol=False)
 
- 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)
 

Static Public Member Functions

def makeit (generator)
 

Public Attributes

 energy_levels
 
 kws
 
 nspin
 
 metadata
 
- Public Attributes inherited from pawpyseed.analysis.defect_composition.PawpyData
 energies
 
 densities
 
 efermi
 
 structure
 
 data
 
 cbm
 
 vbm
 
 bandgap
 

Detailed Description

The data member for the BulkCharacter is dictionary of form
{band_index : (v, c)}, where v and c are the valence and
conduction character of the band, respectively.

Constructor & Destructor Documentation

def pawpyseed.analysis.defect_composition.BulkCharacter.__init__ (   self,
  structure,
  data,
  energy_levels = None,
  dos = None,
  vbm = None,
  cbm = None,
  metadata = None 
)
Arguments:
    structure (pymatgen.core.structure.Structure): crystal structure
    energy_levels (list of list): list of energy levels at the different
k-points and spins in each band. Returned by Projector.defect_band_analysis
    data: {band_index : (v, c)}, where v and c are the valence and
conduction character of the band, respectively.
Returned by Projector.defect_band_analysis
    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.BulkCharacter.as_dict (   self)
def pawpyseed.analysis.defect_composition.BulkCharacter.from_dict (   cls,
  data 
)
Takes the dictionary--data--and
returns a PawpyData instance.
def pawpyseed.analysis.defect_composition.BulkCharacter.makeit (   generator)
static
def pawpyseed.analysis.defect_composition.BulkCharacter.plot (   self,
  name,
  title = None,
  spinpol = False 
)
Plot the bulk character data. If the energy levels are available,
those are plotted for reference. Otherwise, if the dos is available,
it is plotted for reference.

Arguments:
    name (str): Name of the file to which the plot is saved.
Spaces will be replaced with underscores.
    title (str, None): Title of the plot. Defaults to name,
so it is recommended to set this.
    spinpol (bool, False): Show the spin polarized valence
and conduction character. Only works if the VASP
calculation was spin polarized

Member Data Documentation

pawpyseed.analysis.defect_composition.BulkCharacter.energy_levels
pawpyseed.analysis.defect_composition.BulkCharacter.kws
pawpyseed.analysis.defect_composition.BulkCharacter.metadata
pawpyseed.analysis.defect_composition.BulkCharacter.nspin

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