Function generate_scan_summary 

fn generate_scan_summary(
    scan_results: &[ScanPointResult],
    output_file: &str,
) -> Result<(), Box<dyn Error>>

Generates a comprehensive scan summary report.

This function creates a detailed summary of the PES scan results, including statistics, energy ranges, and convergence information.

Arguments

• scan_results - Collection of scan point results
• output_file - Path for the summary report

Returns

Returns Ok(()) on successful report generation.