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