Struct EhtOptResult 

pub struct EhtOptResult {
    pub positions: Vec<[f64; 3]>,
    pub energy: f64,
    pub n_steps: usize,
    pub converged: bool,
    pub rms_gradient: f64,
    pub energies: Vec<f64>,
}

Result of EHT geometry optimization.

Fields

positions: Vec<[f64; 3]>

Optimized atomic positions (Å).

energy: f64

Final total energy (eV).

n_steps: usize

Number of optimization steps taken.

converged: bool

Whether the optimization converged.

rms_gradient: f64

Final RMS gradient (eV/Å).

energies: Vec<f64>

Energy trajectory.

Trait Implementations

impl Clone for EhtOptResult

fn clone(&self) -> EhtOptResult

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for EhtOptResult

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for EhtOptResult

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for EhtOptResult

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

where __S: Serializer,

Serialize this value into the given Serde serializer.