sci_form/ir/
mod.rs

1//! IR Spectroscopy module: numerical Hessian, vibrational frequencies, and IR intensities.
2//!
3//! Implements Phase D2 of the spectroscopy roadmap:
4//! - Numerical Hessian via central finite differences (6N energy evaluations)
5//! - Mass-weighted Hessian diagonalization for normal modes and frequencies
6//! - IR intensities from numerical dipole derivatives along normal modes
7//! - Lorentzian-broadened IR spectrum generation
8
9pub mod hessian;
10pub mod peak_assignment;
11pub mod vibrations;
12
13pub use hessian::{compute_numerical_hessian, compute_uff_analytical_hessian, HessianMethod};
14pub use peak_assignment::{assign_peaks, AssignmentResult, PeakAssignment};
15pub use vibrations::{
16    compute_ir_spectrum, compute_ir_spectrum_with_broadening, compute_vibrational_analysis,
17    compute_vibrational_analysis_uff, BroadeningType, IrPeak, IrSpectrum, Thermochemistry,
18    VibrationalAnalysis, VibrationalMode,
19};
sci_form/ir/mod.rs

sci_form/ir/
mod.rs
