PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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Public Member Functions | |
def | __init__ (self, potcar) |
Public Attributes | |
pps | |
List of Pseudopotential objects to describe the core region of a structure. Attributes: pps (dict of Pseudopotential): keys are element symbols, values are Pseudopotential objects
def pawpyseed.core.wavefunction.CoreRegion.__init__ | ( | self, | |
potcar | |||
) |
Returns a new CoreRegion object from a pymatgen.io.vasp.inputs.Potcar class. Arguments: potcar (pymatgen.io.vasp.inputs.Potcar): Potcar file for the VASP calculation Returns: CoreRegion object based on potcar
pawpyseed.core.wavefunction.CoreRegion.pps |