nanotools.pspot module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.pspot.Pspot(path: str, symbol=None, Z=None, vlc=None, rpc=None, vnl=None, vso=None)[source]

Bases: Base

pspot class.

symbol

string element symbol

Type:: str

path

string pseudopotential path

Type:: str

integer pseudoion charge

Type:: float

vlc: radFunc local pseudopotential

rpc: radFunc partial core charge

vnl: kbOrb-array KB-orbitals

vso: kbOrb-array SO-orbitals