Struct BoltzmannDistribution 

pub struct BoltzmannDistribution {
    pub energies: Vec<f64>,
    pub degeneracies: Vec<f64>,
    pub temperature: f64,
}

Boltzmann probability distribution over a discrete energy spectrum.

Computes Boltzmann weights, occupation probabilities, entropy, and free energy.

Fields

energies: Vec<f64>

Energy levels.

degeneracies: Vec<f64>

Degeneracies per level.

temperature: f64

Temperature (k_B = 1).

Implementations

impl BoltzmannDistribution

pub fn new(energies: Vec<f64>, degeneracies: Vec<f64>, temperature: f64) -> Self

Creates a new Boltzmann distribution.

pub fn uniform(energies: Vec<f64>, temperature: f64) -> Self

Creates a uniform degeneracy distribution (all degeneracies = 1).

pub fn weight(&self, i: usize) -> f64

Returns the un-normalised Boltzmann weight for level i.

pub fn partition_function(&self) -> f64

Returns the partition function Z = Σ_i weight(i).

pub fn probability(&self, i: usize) -> f64

Returns the normalised probability P_i = weight(i) / Z.

pub fn probabilities(&self) -> Vec<f64>

Returns all occupation probabilities as a vector.

pub fn entropy(&self) -> f64

Returns the Gibbs entropy S = -Σ_i P_i ln P_i (natural units).

pub fn free_energy(&self) -> f64

Returns the Helmholtz free energy F = -T ln Z.

pub fn mean_energy(&self) -> f64

Returns the mean energy ⟨E⟩ = Σ_i P_i E_i.

Trait Implementations

impl Clone for BoltzmannDistribution

fn clone(&self) -> BoltzmannDistribution

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BoltzmannDistribution

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

Formats the value using the given formatter.