def pawpyseed.analysis.defect_composition.PawpyData.__init__ |
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self, |
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structure, |
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data, |
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dos = None , |
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vbm = None , |
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cbm = None |
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) |
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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
def pawpyseed.analysis.defect_composition.PawpyData.as_dict |
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self | ) |
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Returns a representation of the PawpyData
as a dictionary.
def pawpyseed.analysis.defect_composition.PawpyData.from_dict |
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cls, |
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data |
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Takes the dictionary--data--and
returns a PawpyData instance.
def pawpyseed.analysis.defect_composition.PawpyData.from_yaml |
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cls, |
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filename |
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Reads a PawpyData instance from
a file called filename.
def pawpyseed.analysis.defect_composition.PawpyData.set_band_properties |
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vbm, |
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cbm |
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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 |
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self, |
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filename |
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Write the PawpyData as a yaml file
called filename
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: