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robust_gdiis_step

omecp::optimizer

Function robust_gdiis_step 

Source 
pub fn robust_gdiis_step(
    opt_state: &mut OptimizationState,
    config: &Config,
    cosine_mode: Option<CosineCheckMode>,
    coeff_mode: Option<CoeffCheckMode>,
) -> DVector<f64>
Expand description

Performs a robust GDIIS step using the new GdiisOptimizer.

This function uses the enhanced GDIIS implementation ported from Fortran, which includes:

  • SR1 inverse matrix updates
  • Cosine validation
  • Coefficient validation
  • Redundancy detection

§Arguments

  • opt_state - Optimization state with history
  • config - Configuration with step size limits
  • cosine_mode - Cosine check mode (default: Standard)
  • coeff_mode - Coefficient check mode (default: Regular)

§Returns

New geometry coordinates, or falls back to standard GDIIS on error.