AtomicType

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

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

Inheritance diagram of ase2sprkkr.sprkkr.atomic_types.AtomicType

Constructor

__init__(symbol, atomic_number=None, n_core=None, n_valence=None, n_semicore=None, n_electrons=None, mesh=None)[source]
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
classmethod to_atomic_type(value, for_mesh=None)[source]
property mendeleev
property mesh
_check_n_electrons()[source]
_clear_symbol_cache()[source]
property atomic_number
property symbol
property n_electrons
property n_valence
property n_core
property n_semicore
to_tuple()[source]
is_vacuum()[source]
property potential

The radial potential data of the site

property charge

The radial charge data of the site

property moments

The moments data of the site

for_mesh(mesh)[source]

Return copy for a given mesh

copy(for_mesh=None)[source]
remesh(mesh, map)[source]

Return the copy for a given mesh, updating the informations in the map of the old: new objects, so the remeshed items will share the meshes.

Parameters:

map (Dict[AtomicType, AtomicType])

has_converged_data()[source]