API Reference

The full Rust API documentation for the omecp crate is generated from source code comments and is available at:

Module Overview

Module	Purpose
`config`	Configuration structures: `Config`, `QMProgram`, `RunMode`, `Thresholds`
`parser`	Input file parser — section-based format with key-value parameters
`optimizer`	BFGS, GDIIS, GEDIIS, hybrid optimization algorithms
`geometry`	Core types: `Geometry`, `State`, unit conversion utilities
`gdiis`	GDIIS algorithm with SR1 updates and step validation
`gediis`	GEDIIS algorithm — RFO, energy, and simultaneous variants
`constraints`	Geometric constraint system with Lagrange multipliers
`hessian_update`	BFGS, Bofill, Powell, PSB, and adaptive Hessian updates
`qm_interface`	Unified `QMInterface` trait and program adapters
`io`	File I/O: XYZ, Gaussian formats, checkpoint files
`lst`	LST/QST interpolation with Kabsch alignment
`pes_scan`	1D and 2D PES scan implementation
`reaction_path`	Coordinate driving and NEB optimization
`checkpoint`	JSON checkpoint system for restart capability
`cleanup`	Automated temporary file management
`settings`	Hierarchical INI configuration system
`naming`	Dynamic file naming based on input basename
`template_generator`	Input template generation from geometry files
`validation`	Run mode and program combination validation
`help`	Built-in help system text

cargo doc --no-deps --all-features --open

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