Struct Thermal 

pub struct Thermal {
    pub temperature_k: f64,
    pub debye_temperature_k: f64,
    pub include_zero_point: bool,
}

Thermal vibration of the lattice atoms of a CrystalTarget (step 21b; module docs, “Thermal vibration”).

Fields

temperature_k: f64

Target temperature, K (finite, >= 0). This sets the vibration amplitude only: the lattice constant stays the cited value at its own temperature (Lattice::temperature_k); no thermal expansion is applied.

debye_temperature_k: f64

Debye temperature, K, used for every species of the crystal with that species’ own mass (crate::ion::crystal::debye module docs; the THETA_D_* constants there are cited defaults).

include_zero_point: bool

Include the zero-point term of the Debye amplitude (true for any physical run). false keeps only the thermal part, so that T = 0 gives zero amplitude: a test switch (the static-lattice identity test uses it), not a physical model.

Implementations

impl Thermal

pub fn new(temperature_k: f64, debye_temperature_k: f64) -> Self

Vibration at temperature_k with Debye temperature debye_temperature_k, zero-point term included.

Trait Implementations

impl Clone for Thermal

fn clone(&self) -> Thermal

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for Thermal

impl Debug for Thermal

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Thermal

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for Thermal

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

Equality operator ==.

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

Inequality operator !=.

impl Serialize for Thermal

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for Thermal