Struct ThermalVibration 

pub struct ThermalVibration { /* private fields */ }

Debye-model vibration of one atomic species at one temperature.

Implementations

impl ThermalVibration

pub fn new( theta_d_k: f64, mass_amu: f64, temperature_k: f64, ) -> Result<Self, DebyeError>

Build the model for Debye temperature theta_d_k (K), atomic mass mass_amu (g/mol, numerically the mass in unified atomic mass units) and target temperature temperature_k (K, may be 0).

pub fn debye_temperature(&self) -> f64

Debye temperature in kelvin.

pub fn temperature(&self) -> f64

Target temperature in kelvin.

pub fn mass_amu(&self) -> f64

Atomic mass in u.

pub fn mean_square_1d(&self) -> f64

Mean-square displacement along one Cartesian axis, u1^2, in m^2.

pub fn rms_1d(&self) -> f64

One-dimensional RMS displacement u1, in metres.

pub fn rms_3d(&self) -> f64

Three-dimensional RMS displacement u = sqrt(3) u1, in metres.

pub fn zero_point_mean_square_1d(&self) -> f64

Zero-point mean-square displacement 3 hbar^2 / (4 m k_B Theta_D) (the T -> 0 limit of Self::mean_square_1d), in m^2.

pub fn classical_mean_square_1d(&self) -> f64

Classical (equipartition) mean-square displacement 3 hbar^2 T / (m k_B Theta_D^2) (the T >> Theta_D limit), in m^2.

pub fn sample_displacement(&self, rng: &mut ParticleRng) -> [f64; 3]

Draw an independent displacement of one atom from its lattice site: three Cartesian components, each Gaussian with standard deviation Self::rms_1d, in metres. Consumes exactly six u64 words from rng.

pub fn thermal_only_mean_square_1d(&self) -> f64

Thermal part of Self::mean_square_1d alone, without the zero-point term: u1^2 - 3 hbar^2 / (4 m k_B Theta_D), in m^2 (0 at T = 0). Not a physical amplitude (zero-point motion is always present); it exists so that a test can switch the zero-point term off.

Trait Implementations

impl Clone for ThermalVibration

fn clone(&self) -> ThermalVibration

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for ThermalVibration

impl Debug for ThermalVibration

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

Formats the value using the given formatter.

impl PartialEq for ThermalVibration

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

Equality operator ==.

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

Inequality operator !=.

impl StructuralPartialEq for ThermalVibration