Function analyze_scan_results 

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

Analyzes and collects PES scan results.

This function implements scan result analysis capabilities including:

• Energy surface data collection
• Convergence tracking for each scan point
• Summary report generation
• Data formatting for plotting

Arguments

• scan_results - Collection of scan point results
• output_file - Path for the analysis output file

Returns

Returns Ok(()) on successful analysis completion.