occ::driver::VibrationalAnalysisConfig Struct Reference

Configuration options for vibrational frequency analysis. More...

#include <vibrational_analysis.h>

Public Attributes
bool	compute_frequencies = true
	Compute vibrational frequencies.
bool	project_tr_rot = false
	Project out translation/rotation modes.
double	step_size = 0.005
	Step size for finite differences (Bohr)
bool	use_acoustic_sum_rule = true
	Use acoustic sum rule optimization.
bool	save_hessian = false
	Save Hessian matrix to file.
std::string	hessian_filename = "hessian.json"
	Filename for saved Hessian.
bool	save_results = false
	Save vibrational analysis results.
std::string	results_filename = "frequencies.json"
	Filename for saved results.

Detailed Description

Configuration options for vibrational frequency analysis.

Member Data Documentation

compute_frequencies

bool occ::driver::VibrationalAnalysisConfig::compute_frequencies = true

Compute vibrational frequencies.

hessian_filename

std::string occ::driver::VibrationalAnalysisConfig::hessian_filename = "hessian.json"

Filename for saved Hessian.

project_tr_rot

bool occ::driver::VibrationalAnalysisConfig::project_tr_rot = false

Project out translation/rotation modes.

results_filename

std::string occ::driver::VibrationalAnalysisConfig::results_filename = "frequencies.json"

Filename for saved results.

save_hessian

bool occ::driver::VibrationalAnalysisConfig::save_hessian = false

Save Hessian matrix to file.

save_results

bool occ::driver::VibrationalAnalysisConfig::save_results = false

Save vibrational analysis results.

step_size

double occ::driver::VibrationalAnalysisConfig::step_size = 0.005

Step size for finite differences (Bohr)

use_acoustic_sum_rule

bool occ::driver::VibrationalAnalysisConfig::use_acoustic_sum_rule = true

Use acoustic sum rule optimization.

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

• /home/runner/work/occ/occ/include/occ/driver/vibrational_analysis.h