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.
Return type:int
charge()
Returns:The charge used for generating this HydrogenOrbital instance.
Return type:float
confinementPower()
Returns:The power of the confinement potential.
Return type:int
confinementStartRadius()
Returns:The radius where the confinement potential starts.
Return type:PhysicalQuantity of type length
confinementStrength()
Returns:The strength of the confinement potential.
Return type:PhysicalQuantity of type energy
principalQuantumNumber()
Returns:The principal quantum number.
Return type:int
radialCutoffRadius()
Returns:The radial cutoff radius.
Return type:PhysicalQuantity of type length
radialStepSize()
Returns:The radial grid spacing.
Return type:PhysicalQuantity of type length