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

nlinfo()
Returns:

The nlinfo.

Return type:

dict

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

uniqueString()

Return a unique string representing the state of the object.