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 theradial_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
- uniqueString()¶
Return a unique string representing the state of the object.