AtomicType

class ase2sprkkr.sprkkr.atomic_types.AtomicType(symbol, atomic_number=None, n_core=None, n_valence=None, n_semicore=None, n_electrons=None)

Atomic type represent a type of atom, that could be placed at the atomic site.

It can be either a real chemical element, or vacuum pseudoelement. It also determine the number of electrons and valence electrons.

Class hierarchy

Constructor

__init__(symbol, atomic_number=None, n_core=None, n_valence=None, n_semicore=None, n_electrons=None)

Parameters

• symbol (str or int) – Chemical symbol, e.g. Fe, N, …. If int is given, attempt to guess the symbol using third party library is done

• atomic_number (int) – Atomic number If it’s zero, an attempt to guess it from the chemical symbol is done.

• n_core (int) – Number of core electrons If it’s zero, an attempt to guess it from the chemical symbol/atomic number is done.

• n_valence (int) – Number of valence electrons If it’s zero, an attempt to guess it from the chemical symbol/atomic_number is done.

• n_semicore (int) – Number of semicore electrons If it’s zero, an attempt to guess it from the chemical symbol/atomic_number is done.

• n_electrons (int) –

_mendeleev_module = None

property mendeleev

_check_n_electrons()

_clear_symbol_cache()

property atomic_number

property symbol

property n_electrons

property n_valence

property n_core

property n_semicore

copy()

to_tuple()

classmethod to_atomic_type(value)

is_vacuum()