Crystal

Class

Crystal([lattice, atoms])

Crystal class.

Properties

Hint

All properties and methods of Lattice are accessible directly from the crystal instance. Unless they are defined directly for the Crystal and listed here. The following interfaces are identical:

>>> import radtools as rad
>>> c = rad.Crystal()
>>> c.a
1.0
>>> c.lattice.a
1.0

Crystal.lattice

Lattice of the crystal.

Atom methods

Crystal.add_atom(new_atom[, relative])	Add atom to the crystall.
Crystal.remove_atom(atom)	Remove atom from the crystal.

Positioning

Crystal.get_atom_coordinates(atom[, R, relative])	Getter for the atom coordinates.
Crystal.get_distance(atom1, atom2[, R])	Getter for distance between the atom1 and atom2.
Crystal.get_vector(atom1, atom2[, R, relative])	Getter for vector between the atom1 and atom2.

Defining the type

Crystal.identify([find_primitive])	Identify Bravais lattice type.
Crystal.find_primitive_cell()	Detect primitive cell.

Energy properties

Crystal.mag_dipdip_energy(na, nb, nc[, ...])	Computes magnetic dipole-dipole energy.
Crystal.converge_mag_dipdip_energy([start, ...])	Converge magnetic dipole-dipole energy.