Element

Class Methods

__init__()
from_species(cls, species)	Create an instance of the element class from the species string.
get_ionization_energy([unit])	Return the ionization energy in the desired unit.
is_allowed_shell(n, l)	Check if the quantum numbers describe an allowed shell.

Class Attributes and Properties

add_spin_orbit	Whether the default for this element is to add spin-orbit coupling to the Hamiltonian (mainly used for H_textbook).
is_alkali	Check if the element is an alkali metal.
species	Atomic species.
s	Total spin quantum number.
ground_state_shell	Shell (n, l) describing the electronic ground state configuration.

class ryd_numerov.elements.Element

Abstract base class for all elements.

For the electronic ground state configurations and sorted shells, see e.g. https://www.webelements.com/atoms.html

species: ClassVar[str]

Atomic species.

s: ClassVar[Union[int, float]]

Total spin quantum number.

ground_state_shell: ClassVar[tuple[int, int]]

Shell (n, l) describing the electronic ground state configuration.

add_spin_orbit: ClassVar[bool] = True

Whether the default for this element is to add spin-orbit coupling to the Hamiltonian (mainly used for H_textbook).

classmethod from_species(cls, species)

Create an instance of the element class from the species string.

Parameters:

species (str) – The species string (e.g. “Rb”).

Return type:

Element

Returns:

An instance of the corresponding element class.

property is_alkali: bool

Check if the element is an alkali metal.

is_allowed_shell(n, l)

Check if the quantum numbers describe an allowed shell.

I.e. whether the shell is above the ground state shell.

Parameters:

• n (int) – Principal quantum number

• l (int) – Orbital angular momentum quantum number

Return type:

bool

Returns:

True if the quantum numbers specify a shell equal to or above the ground state shell, False otherwise.

get_ionization_energy(unit='hartree')

Return the ionization energy in the desired unit.

Parameters:

unit (Optional[str]) – Desired unit for the ionization energy. Default is atomic units “hartree”.

Return type:

Union[PlainQuantity[float], float]

Returns:

Ionization energy in the desired unit.