NumericalOrbital

class NumericalOrbital(angular_momentum, radial_grid, function_values, radial_step_size=PhysicalQuantity(0.01, Bohr))

Constructor for a NumericalOrbital.

Parameters:
  • angular_momentum (int) – The Azimuthal Quantum Number (l) of the orbital.
  • radial_grid (list of PhysicalQuantity type length.) – The radial values of the function
  • function_values (list of floats) – The function values of the basis function
  • 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
functionValues()
Returns:The radial values of the function
Return type:list of floats
radialGrid()
Returns:The radial grid values.
Return type:list of PhysicalQuantity type length.
radialStepSize()
Returns:The radial step size determining the distance between grid points on the linear radial grid.
Return type:PhysicalQuantity of type length.