Struct QeqConfig 

pub struct QeqConfig {
    pub total_charge: f64,
    pub solver_options: SolverOptions,
}

Configuration for QEq charge equilibration.

Controls the behavior of the charge equilibration solver, including the target total charge and numerical solver options.

Examples

use dreid_forge::QeqConfig;

// Neutral molecule (default)
let neutral = QeqConfig::default();
assert_eq!(neutral.total_charge, 0.0);

// Negatively charged system
let anion = QeqConfig {
    total_charge: -1.0,
    ..Default::default()
};

Fields

total_charge: f64

Target total charge of the system in elementary charge units.

The QEq solver will constrain the sum of all partial charges to equal this value. Default is 0.0 (neutral).

solver_options: SolverOptions

QEq solver options.

Controls convergence tolerance, iteration limits, and hydrogen SCF treatment.

Trait Implementations

impl Clone for QeqConfig

fn clone(&self) -> QeqConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for QeqConfig

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

Formats the value using the given formatter.

impl Default for QeqConfig

fn default() -> Self

Returns the “default value” for a type.