Module config 

Configuration structures and parsing for OpenMECP input files.

This module defines all configuration structures used to specify MECP calculations, including:

• Config: Main configuration structure with all parameters
• QMProgram: Supported quantum chemistry programs
• RunMode: Different execution modes for various scenarios
• Thresholds: Convergence criteria for optimization
• ScanSpec: Potential energy surface scan specifications
• ScanType: Types of scans (bond, angle)

Configuration can be parsed from input files or created programmatically. See the module-level documentation in parser for input file format details.

Structs

Config

Complete configuration for an OpenMECP calculation.

ScanSpec

Specifies a potential energy surface scan over a geometric coordinate.

Thresholds

Convergence thresholds for MECP optimization.

Enums

HessianMethod

Hessian update method for geometry optimization.

QMProgram

Supported quantum chemistry programs.

RunMode

Execution mode for MECP calculations.

ScanType

Specifies the type of coordinate for PES scanning.

Constants

ANGSTROM_TO_BOHR

Unit conversion constant: Angstrom to Bohr

BOHR_TO_ANGSTROM

Unit conversion constant: Bohr to Angstrom