aiida_quantumespresso.tools.data.orbital.spinorbithydrogen
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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#
Orbitals for hydrogen with spin-orbit interaction. |
Functions#
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Validate the value of the total angular momentum. |
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Validate the value of the angular momentum. |
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Validate the value of the magnetic number. |
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Validate the value of the kind_name. |
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Validate the value of the number of radial nodes. |
- aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_j(value)[source]#
Validate the value of the total angular momentum.
- aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_l(value)[source]#
Validate the value of the angular momentum.
- aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_mj(value)[source]#
Validate the value of the magnetic number.
- aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_kind_name(value)[source]#
Validate the value of the kind_name.
- aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.validate_n(value)[source]#
Validate the value of the number of radial nodes.
- class aiida_quantumespresso.tools.data.orbital.spinorbithydrogen.SpinorbitHydrogenOrbital(**kwargs)[source]#
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.
- _validate_keys(input_dict)[source]#
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