radtools.Atom

class radtools.Atom(name='X', position=None, spin=None, magmom=None, charge=None, index=None)

Atom class.

Parameters:

namestr, default X

Name of the atom.

position(3,) array-like, default [0,0,0]

Position of the atom in absolute coordinates.

spinfloat or (3,) array-like, optional

Spin or spin vector of the atom.

magmom(3,) array-like, optional

Magnetic moment of the atom.

chargefloat, optional

Charge of the atom.

indexint, optional

Custom index of an atom, used differently in different scenarios. Combination of name and index is meant to be unique, when an atom belongs to some group (i.e. to Crystal or SpinHamiltonian).

Notes

"==" (and "!=") operation compare two atoms based on their names and indexes. If index of one atom is not define, then comparison raises ValueError. For the check of the atom type use Atom.type. In most cases Atom.name = Atom.type.

Methods:

Properties:

charge	Charge of the atom.
fullname	Fullname (name__index) of an atom.
index	Index of an atom, meant to be unique for some group of atoms.
magmom	Magnetic moment of the atom.
name	Name of the atom.
position	Position of the atom.
spin	Spin value of the atom.
spin_direction	Classical spin direction of the atom.
spin_vector	Classical spin vector of the atom.
type	Type of an atom (i.e. Cr, Ni, ...).