# HydrogenOrbital¶

class HydrogenOrbital(principal_quantum_number, angular_momentum, radial_cutoff_radius, confinement_start_radius, charge=None, confinement_strength=None, confinement_power=None, radial_step_size=None)

Class for representing an atomic orbital of a Hydrogen atom.

Parameters: principal_quantum_number (positive int) – The all-electron principal quantum number (n) of the orbital. angular_momentum (non-negative int) – The angular momentum quantum number (l) of the orbital. radial_cutoff_radius (PhysicalQuantity of type length) – The distance from the core where the basis orbital is zero (compact support radius). confinement_start_radius (PhysicalQuantity of type length) – Radial distance to where the confinement potential starts. The confinement_start_radius must be less than or equal to the radial_cutoff_radius. charge (float) – Charge of the Hydrogen atom when generating the basis function. Default: 1.0 confinement_strength (PhysicalQuantity of type energy) – The confinement strength of the potential confining the Hydrogen orbital. Default: 20 * Hartree confinement_power (int) – The confinement power for the potential. Default: 1 radial_step_size (PhysicalQuantity of type length) – The radial step size determining the distance between grid points on the linear radial grid. Default: 0.01 * Bohr
angularMomentum()
Returns: The angular momentum. int
charge()
Returns: The charge used for generating this HydrogenOrbital instance. float
confinementPower()
Returns: The power of the confinement potential. int
confinementStartRadius()
Returns: The radius where the confinement potential starts. PhysicalQuantity of type length
confinementStrength()
Returns: The strength of the confinement potential. PhysicalQuantity of type energy
principalQuantumNumber()
Returns: The principal quantum number. int
radialCutoffRadius()
radialStepSize()