Struct CalculationResult 

pub struct CalculationResult {
    pub charges: Vec<f64>,
    pub equilibrated_potential: f64,
    pub iterations: u32,
}

The result of a charge equilibration calculation.

This struct encapsulates the output of a successful charge equilibration run, including the computed partial atomic charges, the equilibrated chemical potential, and diagnostic information about the iterative solution process.

Fields

charges: Vec<f64>

The computed partial atomic charges for each atom in the system.

Charges are stored in the same order as the input atoms. The sum of all charges equals the total system charge specified in the calculation.

equilibrated_potential: f64

The equilibrated chemical potential achieved at convergence.

This value represents the uniform chemical potential across all atoms when the system has reached charge equilibration.

iterations: u32

The number of iterations performed to reach convergence.

This provides insight into the computational effort required and can help diagnose convergence issues in difficult systems.

Trait Implementations

impl Clone for CalculationResult

fn clone(&self) -> CalculationResult

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for CalculationResult

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

Formats the value using the given formatter.

impl PartialEq for CalculationResult

fn eq(&self, other: &CalculationResult) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for CalculationResult