Struct wafer::grid::Observables

pub struct Observables {
    pub energy: R64,
    pub norm2: R64,
    pub v_infinity: R64,
    pub r2: R64,
}

Holds all computed observables for the current wavefunction.

Fields

energy: R64

Normalised total energy.

norm2: R64

A squared normalisation. Square root occurs later when needed to apply a complete normalisation condition. This needs to be separate as we include other adjustments from time to time.

v_infinity: R64

The value of the potential at infinity. This is used to calculate the binding energy.

r2: R64

Coefficient of determination

Trait Implementations

impl Debug for Observables

fn fmt(&self, f: &mut Formatter) -> Result

Formats the value using the given formatter.