PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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Static Public Member Functions | |
def | makeit (generator) |
Additional Inherited Members | |
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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) |
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energies | |
densities | |
efermi | |
structure | |
data | |
cbm | |
vbm | |
bandgap | |
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.
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static |