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 vibrations;
11
12pub use hessian::{compute_numerical_hessian, HessianMethod};
13pub use vibrations::{
14    compute_ir_spectrum, compute_vibrational_analysis, IrPeak, IrSpectrum, VibrationalAnalysis,
15    VibrationalMode,
16};
sci_form/ir/mod.rs

sci_form/ir/
mod.rs
