Atom¶

class pysktb.Atom(element, pos, orbitals=None)¶

Object to represent atom

Parameters

element – atomic symbol eg ‘Si’
pos – atom position (fractional coordinate eg- [0.5, 0.5, 0] )
orbitals – subset of [‘s’, ‘px’, ‘py’, ‘pz’, ‘dxy’, ‘dyz’, ‘dxz’, ‘dx2-y2’, ‘dz2’, ‘S’]

Attributes:

ORBITALS_ALL

Methods:

`set_orbitals`([orbitals])	set orbitals
`to_list`()	return [element, pos, dyn]

ORBITALS_ALL = ['s', 'px', 'py', 'pz', 'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2', 'S']¶