Struct ConvergenceStatus 

pub struct ConvergenceStatus {
    pub de_converged: bool,
    pub rms_grad_converged: bool,
    pub max_grad_converged: bool,
    pub rms_disp_converged: bool,
    pub max_disp_converged: bool,
}

Tracks convergence status for each optimization criterion.

OpenMECP uses five independent convergence criteria, all of which must be satisfied for the optimization to converge. This follows the same standard used by Gaussian and other quantum chemistry programs.

Convergence Criteria

1. Energy Difference (ΔE): |E1 - E2| < threshold
2. RMS Gradient: ||g||_rms < threshold
3. Maximum Gradient: max(|g_i|) < threshold
4. RMS Displacement: ||Δx||_rms < threshold
5. Maximum Displacement: max(|Δx_i|) < threshold

Fields

de_converged: bool

Energy difference convergence status

rms_grad_converged: bool

RMS gradient convergence status

max_grad_converged: bool

Maximum gradient convergence status

rms_disp_converged: bool

RMS displacement convergence status

max_disp_converged: bool

Maximum displacement convergence status

Implementations

impl ConvergenceStatus

pub fn is_converged(&self) -> bool

Checks if all convergence criteria are satisfied.

Returns true only when ALL five criteria are met. This is the standard “AND” logic used in quantum chemistry optimizations.

Returns

Returns true if optimization has converged, false otherwise.

Examples

let status = ConvergenceStatus {
    de_converged: true,
    rms_grad_converged: true,
    max_grad_converged: true,
    rms_disp_converged: true,
    max_disp_converged: true,
};

assert!(status.is_converged());

Trait Implementations

impl Clone for ConvergenceStatus

fn clone(&self) -> ConvergenceStatus

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ConvergenceStatus

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

Formats the value using the given formatter.