Function wafer::grid::compute_observables

fn compute_observables(
    config: &Config, 
    potentials: &Potentials, 
    phi: &Array3<R64>
) -> Observables

Computes observable values of the system, for example the energy

Arguments

• config - Reference to the configuration struct.
• potentials - Reference to the Potentials struct.
• phi - Current, active wavefunction array.

Returns

A struct containing the energy and normalisation condition of the system, as well as the potential energy value at infinity (used for the binding energy calulation) and the r² expectation value.

Remarks

Previously each of the variables were calculated in their own function. The current implementation seems to be much faster though...