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robust_gediis_step

omecp::optimizer

Function robust_gediis_step 

Source 
pub fn robust_gediis_step(
    opt_state: &mut OptimizationState,
    config: &Config,
    gediis_config: Option<GediisConfig>,
) -> DVector<f64>
Expand description

Performs a robust GEDIIS step using the new GediisOptimizer.

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

  • Multiple DIIS matrix variants (RFO, Energy, Simultaneous)
  • Adaptive variant selection
  • Energy rise tracking

§Arguments

  • opt_state - Optimization state with history
  • config - Configuration with step size limits
  • gediis_config - Optional GEDIIS-specific configuration

§Returns

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