vibration.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/core/molecule.h>
#include <vector>
#include <string>

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Classes
struct	occ::core::VibrationalModes
	Results from vibrational frequency analysis. More...

Namespaces
namespace	occ
namespace	occ::core
	fundamental functionality for linear algebra, utilities, molecules and more

Functions
VibrationalModes	occ::core::compute_vibrational_modes (const Mat &hessian, const Vec &masses, const Mat3N &positions=Mat3N(), bool project_tr_rot=false)
	Perform vibrational frequency analysis on a Hessian matrix.
VibrationalModes	occ::core::compute_vibrational_modes (const Mat &hessian, const Molecule &molecule, bool project_tr_rot=false)
	Convenience function for molecular vibrational analysis.
Mat	occ::core::mass_weighted_hessian (const Mat &hessian, const Vec &masses)
	Construct mass-weighted Hessian matrix.
Mat	occ::core::mass_weighted_hessian (const Mat &hessian, const Molecule &molecule)
	Convenience function for molecular mass-weighted Hessian.
Vec	occ::core::eigenvalues_to_frequencies_cm (const Vec &eigenvalues)
	Convert frequency eigenvalues to cm⁻¹
Vec	occ::core::frequencies_cm_to_hartree (const Vec &frequencies_cm)
	Convert frequencies from cm⁻¹ to Hartree.
Mat	occ::core::construct_translation_vectors (const Vec &masses)
	Construct translational projection vectors.
Mat	occ::core::construct_rotation_vectors (const Vec &masses, const Mat3N &positions)
	Construct rotational projection vectors.
Mat	occ::core::project_tr_rot_modes (const Mat &mass_weighted_hessian, const Vec &masses, const Mat3N &positions)
	Project out translational and rotational modes from mass-weighted Hessian.
Mat	occ::core::construct_translation_vectors (const Molecule &molecule)
	Convenience functions for molecular systems.
Mat	occ::core::construct_rotation_vectors (const Molecule &molecule)
Mat	occ::core::project_tr_rot_modes (const Mat &mass_weighted_hessian, const Molecule &molecule)