occ::io::OptimizationInput Struct Reference

#include <occ_input.h>

Public Types
using	Defaults = occ::opt::ConvergenceCriteria

Public Attributes
double	gradient_max {Defaults{}.gradient_max}
double	gradient_rms {Defaults{}.gradient_rms}
double	step_max {Defaults{}.step_max}
double	step_rms {Defaults{}.step_rms}
double	energy_change {Defaults{}.energy_change}
bool	use_energy_criterion {Defaults{}.use_energy_criterion}
int	max_iterations {Defaults{}.max_iterations}
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	write_step_log {false}
bool	compute_frequencies {false}
std::string	hessian_method {"auto"}
bool	project_tr_rot {false}

Member Typedef Documentation

Defaults

using occ::io::OptimizationInput::Defaults = occ::opt::ConvergenceCriteria

Member Data Documentation

compute_frequencies

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

early_gradient_integral_precision

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

energy_change

double occ::io::OptimizationInput::energy_change {Defaults{}.energy_change}

gradient_integral_precision

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

gradient_max

double occ::io::OptimizationInput::gradient_max {Defaults{}.gradient_max}

gradient_rms

double occ::io::OptimizationInput::gradient_rms {Defaults{}.gradient_rms}

hessian_method

std::string occ::io::OptimizationInput::hessian_method {"auto"}

max_iterations

int occ::io::OptimizationInput::max_iterations {Defaults{}.max_iterations}

project_tr_rot

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

step_max

double occ::io::OptimizationInput::step_max {Defaults{}.step_max}

step_rms

double occ::io::OptimizationInput::step_rms {Defaults{}.step_rms}

tight_gradient_threshold

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

use_energy_criterion

bool occ::io::OptimizationInput::use_energy_criterion {Defaults{}.use_energy_criterion}

write_step_log

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

write_wavefunction_steps

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

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

• /home/runner/work/occ/occ/include/occ/io/occ_input.h