Struct EhtOptConfig 

pub struct EhtOptConfig {
    pub max_steps: usize,
    pub grad_threshold: f64,
    pub energy_threshold: f64,
    pub step_size: f64,
}

Configuration for EHT geometry optimization.

Fields

max_steps: usize

Maximum number of optimization steps.

grad_threshold: f64

RMS gradient convergence threshold (eV/Å).

energy_threshold: f64

Energy convergence threshold (eV).

step_size: f64

Initial step size for steepest descent (Å).

Trait Implementations

impl Clone for EhtOptConfig

fn clone(&self) -> EhtOptConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for EhtOptConfig

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

Formats the value using the given formatter.

impl Default for EhtOptConfig

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for EhtOptConfig

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for EhtOptConfig

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

where __S: Serializer,

Serialize this value into the given Serde serializer.