EnergyAtom

class sknano.core.atoms.EnergyAtom(*args, pe=None, ke=None, etotal=None, **kwargs)

Bases: sknano.core.atoms.atoms.Atom

An Atom class with energy attributes.

Parameters:element ({str, int}, optional) – A string representation of the element symbol or an integer specifying an element atomic number.

Attributes

Z	Atomic number \(Z\).
element	Element symbol.
etotal	Atom total energy (pe + ke).
fmtstr	Format string.
ke	Atom kinetic energy.
m	An alias for mass.
mass	Atomic mass \(m_a\) in atomic mass units.
pe	Atom potential energy.
symbol	Element symbol.

Methods

getattr(attr[, default, recursive])	Get atom attribute named attr.
reset_attrs(**kwargs)	Reset atom attributes.
rezero(*args, **kwargs)
todict()
update_attrs(**kwargs)	Update atom attributes.

Attributes Summary

etotal	Atom total energy (pe + ke).
ke	Atom kinetic energy.
pe	Atom potential energy.

Methods Summary

todict()

Attributes Documentation

etotal

Atom total energy (pe + ke).

ke

Atom kinetic energy.

pe

Atom potential energy.

Methods Documentation

todict()