Results from vibrational frequency analysis. More...

#include <vibration.h>

Public Member Functions
size_t	n_modes () const

size_t	n_atoms () const

std::string	summary_string () const
	Format a summary of vibrational analysis results.

std::string	frequencies_string () const
	Format detailed vibrational frequencies.

std::string	normal_modes_string (double threshold=0.1) const
	Format normal mode vectors.

void	log_summary () const
	Log vibrational analysis summary using occ::log.

Vec	get_all_frequencies () const
	Get all frequencies as a sorted vector.

Public Attributes
Vec	frequencies_cm

Vec	frequencies_hartree

Mat	normal_modes

Mat	mass_weighted_hessian

Mat	hessian

Detailed Description

Results from vibrational frequency analysis.

Member Function Documentation

◆ frequencies_string()

std::string occ::core::VibrationalModes::frequencies_string ( ) const

Format detailed vibrational frequencies.

Returns: Formatted string with frequency table

◆ get_all_frequencies()

Vec occ::core::VibrationalModes::get_all_frequencies ( ) const

Get all frequencies as a sorted vector.

Returns: Vector of all frequencies in cm⁻¹ (sorted)

◆ log_summary()

void occ::core::VibrationalModes::log_summary ( ) const

Log vibrational analysis summary using occ::log.

◆ n_atoms()

size_t occ::core::VibrationalModes::n_atoms ( ) const

inline

◆ n_modes()

size_t occ::core::VibrationalModes::n_modes ( ) const

inline

◆ normal_modes_string()

std::string occ::core::VibrationalModes::normal_modes_string ( double threshold = 0.1 ) const

Format normal mode vectors.

Parameters

threshold Only include components larger than this threshold

Returns: Formatted string with normal mode displacements

◆ summary_string()

std::string occ::core::VibrationalModes::summary_string ( ) const

Format a summary of vibrational analysis results.

Returns: Formatted string with analysis summary

Member Data Documentation

◆ frequencies_cm

Vec occ::core::VibrationalModes::frequencies_cm

◆ frequencies_hartree

Vec occ::core::VibrationalModes::frequencies_hartree

◆ hessian

Mat occ::core::VibrationalModes::hessian

◆ mass_weighted_hessian

Mat occ::core::VibrationalModes::mass_weighted_hessian

◆ normal_modes

Mat occ::core::VibrationalModes::normal_modes

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/core/vibration.h

Public Member Functions

Public Attributes