Atom

class sisl.Atom(Z, R=None, orbs=None, mass=None, tag=None)

Atomic information, mass, name number of orbitals and ranges

Object to handle atomic mass, name, number of orbitals and orbital range.

The Atom object handles the atomic species with information such as

• atomic number
• mass
• number of orbitals
• radius of each orbital

The Atom object is pickle-able.

Parameters:

Z : int or str

key lookup for the atomic specie, Atom[key]

R : array_like or float

the range of the atomic orbitals

orbs : int

number of orbitals attached to this atom NOTE: Length of R precedes this quantity.

mass : float, optional

the atomic mass, if not specified uses the mass from PeriodicTable

tag : str

arbitrary designation for user handling similar atoms with different settings (defaults to the label of the atom)

Attributes

Z	(int) atomic number
R	(ndarray) radius of orbitals belonging to the Atom
orbs	(int) number of orbitals belonging to the Atom
mass	(float) mass of Atom

Attributes

symbol

Return short atomic name (Au==79).

Methods

__init__(Z[, R, orbs, mass, tag])
copy([Z, R, orbs, mass, tag])	Return copy of this object
equal(other[, R])	True if other is the same as this atomic specie
maxR()	Return the maximum range of orbitals.
radii([method])	Return the atomic radii of the atom (in Ang)
radius([method])	Return the atomic radii of the atom (in Ang)
scale(scale)	Scale the atomic radii and return an equivalent atom.

copy(Z=None, R=None, orbs=None, mass=None, tag=None)

Return copy of this object

equal(other, R=True)

True if other is the same as this atomic specie

Parameters:

other : Atom

the other object to check againts

R : bool, optional

if True the equality check also checks the orbital radii, else they are not compared

maxR()

Return the maximum range of orbitals.

radii(method='calc')

Return the atomic radii of the atom (in Ang)

See PeriodicTable.radius for details on the argument.

radius(method='calc')

Return the atomic radii of the atom (in Ang)

See PeriodicTable.radius for details on the argument.

scale(scale)

Scale the atomic radii and return an equivalent atom.

Parameters:

scale : float

the scale factor for the atomic radii

symbol

Return short atomic name (Au==79).