viperleed.calc.classes.sitetype.Atom_type

class viperleed.calc.classes.sitetype.Atom_type(el, name, new_bulk, layer=None)[source]

Collection of atoms with the same element and same site; inherited fromm Sitetype. Used for EEASiSSS input.

__init__(el, name, new_bulk, layer=None)[source]

Methods

__init__(el, name, new_bulk[, layer])

add_atom(atom, NN_dist)

get_atomic_number()

get_layer()

get_type_NN_dist()

set_MT_params(rmtmin, rmtmax, S)

Attributes

getVibAmp

Calculates a default vibration amplitude for this site for the given chemical element from the element atomic mass, the experimental temperature and the material's Debye temperature.

isEquivalent

Checks whether two sites are equivalent, i.e. have the same label and the same values for vibration amplitudes and occupations.