#include <occ_input.h>

Public Attributes
double	gradient_max {0.15e-3}

double	gradient_rms {0.05e-3}

double	step_max {1.8e-3}

double	step_rms {1.2e-3}

double	energy_change {1e-6}

bool	use_energy_criterion {false}

int	max_iterations {100}

double	gradient_integral_precision {1e-10}

double	early_gradient_integral_precision {1e-8}

double	tight_gradient_threshold {1e-3}

bool	write_wavefunction_steps {false}

bool	compute_frequencies {false}

Member Data Documentation

◆ compute_frequencies

bool occ::io::OptimizationInput::compute_frequencies {false}

double occ::io::OptimizationInput::early_gradient_integral_precision {1e-8}

double occ::io::OptimizationInput::energy_change {1e-6}

double occ::io::OptimizationInput::gradient_integral_precision {1e-10}

double occ::io::OptimizationInput::gradient_max {0.15e-3}

double occ::io::OptimizationInput::gradient_rms {0.05e-3}

int occ::io::OptimizationInput::max_iterations {100}

double occ::io::OptimizationInput::step_max {1.8e-3}

double occ::io::OptimizationInput::step_rms {1.2e-3}

double occ::io::OptimizationInput::tight_gradient_threshold {1e-3}

bool occ::io::OptimizationInput::use_energy_criterion {false}

bool occ::io::OptimizationInput::write_wavefunction_steps {false}

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