aiida_quantumespresso.tools.data.orbital.spinorbithydrogen

A module defining hydrogen-like orbitals.

The orbitals are defined in the simultaneous eigen-basis of H, J^2, L^2, S^2 and J_z operators, useful for projecting densities with spin-orbit coupling.

Module Contents

Classes

SpinorbitHydrogenOrbital

Orbitals for hydrogen with spin-orbit interaction.

Functions

validate_j(value)	Validate the value of the total angular momentum.
validate_l(value)	Validate the value of the angular momentum.
validate_mj(value)	Validate the value of the magnetic number.
validate_kind_name(value)	Validate the value of the kind_name.
validate_n(value)	Validate the value of the number of radial nodes.

aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_j(value)

Validate the value of the total angular momentum.

aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_l(value)

Validate the value of the angular momentum.

aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_mj(value)

Validate the value of the magnetic number.

aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_kind_name(value)

Validate the value of the kind_name.

aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_n(value)

Validate the value of the number of radial nodes.

class aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.SpinorbitHydrogenOrbital(**kwargs)

Bases: aiida.tools.data.orbital.orbital.Orbital

Orbitals for hydrogen with spin-orbit interaction.

The orbital is defined in the common basis of H, J^2, L^2, S^2, J_z operators, indexed by the quantum numbers n, j, l, j_z.

A brief description of what is meant by each of these labels: :param radial_nodes: the number of radial nodes (or inflections) if no radial nodes are supplied, defaults to 0 :param angular_momentum: Angular quantum number l :param total_angular_momentum: Total angular momentum number j :param magnetic_number: Magnetic quantum number m_j

The total angular momentum quantum number j takes values |l-s| <= j <= l+s in integer steps and the magnetic number takes values from -j to +j in integer steps.

_base_fields_required

_base_fields_optional

__str__()

Printable representation of the orbital.

_validate_keys(input_dict)

Validate the keys otherwise raise ValidationError.

Does basic validation from the parent followed by validations for the quantum numbers. Raises exceptions should the input_dict fail the valiation or if it contains any unsupported keywords. :param input_dict: the dictionary of keys to be validated :return validated_dict: a validated dictionary