Module pes_scan 

PES scanning functionality PES (Potential Energy Surface) scanning functionality.

This module implements comprehensive PES scanning capabilities following

• 1D and 2D potential energy surface scans
• Automatic scan grid generation
• Constrained MECP optimization at each scan point
• Result analysis and visualization data generation
• Comprehensive reporting and convergence tracking

Structs

ScanPointResult

Represents the result of a single PES scan point.

Functions

analyze_scan_results

Analyzes and collects PES scan results.

generate_convergence_report 🔒

Generates a convergence tracking report.

generate_energy_surface_data 🔒

Generates energy surface data suitable for plotting.

generate_scan_summary 🔒

Generates a comprehensive scan summary report.