ElectronicStructure

This class represents the electronic structure of an atomic element, compound, or mixture in terms of shells. It is a wrapper over a structured numpy.ndarray that contains shell data (see the shells method below).

Constructor

class ElectronicStructure(*args, **kwargs)

Warning

Electronic structures cannot be instantiated directly, but only from an AtomicElement, MaterialDefinition or MaterialRecord. Direct instantiation will result in a TypeError.

Attributes

ElectronicStructure.charge: float

The effective charge number of the structure. For compounds, it is the sum of the charge numbers of its constituent parts, and for mixtures, it is the average charge number of its constituent parts. For instance

>>> H2O.electrons().charge
10.0

ElectronicStructure.shells: numpy.ndarray

A structured numpy.ndarray storing the properties of electronic shells, i.e. the shell binding energy, average momentum and occupancy. For example

>>> H2O.electrons().shells["occupancy"]
array([2., 2., 2., 2., 2.])