Enum DampingStrategy 

pub enum DampingStrategy {
    None,
    Fixed(f64),
    Auto {
        initial: f64,
    },
}

Strategy for damping charge updates during SCF iterations.

Variants

None

No damping is applied (equivalent to damping = 1.0).

Fastest convergence for simple, well-behaved systems, but prone to oscillation or divergence in complex cases (e.g., LiH, large systems).

Fixed(f64)

A fixed damping factor (0.0 < d <= 1.0).

A constant mixing rate. Lower values (e.g., 0.1) are more stable but slower. Higher values (e.g., 0.8) are faster but risk instability.

Auto

Automatically adjusts damping based on convergence behavior.

Starts with an initial value. If the error increases (divergence), it reduces damping (brakes). If the error decreases significantly (convergence), it increases damping (accelerates). This is the recommended strategy for general use.

Fields

initial: f64

Trait Implementations

impl Clone for DampingStrategy

fn clone(&self) -> DampingStrategy

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for DampingStrategy

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

Formats the value using the given formatter.

impl PartialEq for DampingStrategy

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

Tests for self and other values to be equal, and is used by ==.

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

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Copy for DampingStrategy

impl StructuralPartialEq for DampingStrategy