Module ir 

IR Spectroscopy module: numerical Hessian, vibrational frequencies, and IR intensities.

Implements Phase D2 of the spectroscopy roadmap:

• Numerical Hessian via central finite differences (6N energy evaluations)
• Mass-weighted Hessian diagonalization for normal modes and frequencies
• IR intensities from numerical dipole derivatives along normal modes
• Lorentzian-broadened IR spectrum generation

Re-exports

pub use hessian::compute_numerical_hessian;

pub use hessian::compute_uff_analytical_hessian;

pub use hessian::HessianMethod;

pub use peak_assignment::assign_peaks;

pub use peak_assignment::AssignmentResult;

pub use peak_assignment::PeakAssignment;

pub use vibrations::compute_ir_spectrum;

pub use vibrations::compute_ir_spectrum_with_broadening;

pub use vibrations::compute_vibrational_analysis;

pub use vibrations::compute_vibrational_analysis_uff;

pub use vibrations::BroadeningType;

pub use vibrations::IrPeak;

pub use vibrations::IrSpectrum;

pub use vibrations::Thermochemistry;

pub use vibrations::VibrationalAnalysis;

pub use vibrations::VibrationalMode;

Modules

hessian

Numerical Hessian computation via central finite differences.

peak_assignment

Automatic IR peak assignment using group frequency tables.

vibrations

Vibrational analysis: normal modes, frequencies, IR intensities, and spectrum.