eonc::Parameters::neb_options_t::path_initialization_t Struct Reference

#include <Parameters.h>

Public Attributes
NEBInit	method {NEBInit::LINEAR}
std::string	input_path
int	max_iterations {5000}
int	nsteps {250}
double	max_move {0.1}
double	force_tolerance {0.001}
double	sidpp_alpha {0.33}
double	sidpp_frontier_tol {0.01}
	Convergence tol before adding images.
bool	sidpp_reparam {true}
	Reparameterize after growth complete.
bool	sidpp_ideal_ksp {false}
	Scale spring constant during growth.
OptType	opt_method {OptType::LBFGS}
bool	oversampling {false}
int	oversampling_factor {3}

Detailed Description

Definition at line 516 of file Parameters.h.

Member Data Documentation

force_tolerance

double eonc::Parameters::neb_options_t::path_initialization_t::force_tolerance {0.001}

Definition at line 522 of file Parameters.h.

{0.001};

input_path

std::string eonc::Parameters::neb_options_t::path_initialization_t::input_path

Definition at line 518 of file Parameters.h.

max_iterations

int eonc::Parameters::neb_options_t::path_initialization_t::max_iterations {5000}

Definition at line 519 of file Parameters.h.

{5000};

max_move

double eonc::Parameters::neb_options_t::path_initialization_t::max_move {0.1}

Definition at line 521 of file Parameters.h.

{0.1};

method

NEBInit eonc::Parameters::neb_options_t::path_initialization_t::method {NEBInit::LINEAR}

Definition at line 517 of file Parameters.h.

{NEBInit::LINEAR};

nsteps

int eonc::Parameters::neb_options_t::path_initialization_t::nsteps {250}

Definition at line 520 of file Parameters.h.

{250};

opt_method

OptType eonc::Parameters::neb_options_t::path_initialization_t::opt_method {OptType::LBFGS}

Definition at line 527 of file Parameters.h.

{OptType::LBFGS};

oversampling

bool eonc::Parameters::neb_options_t::path_initialization_t::oversampling {false}

Definition at line 528 of file Parameters.h.

{false};

oversampling_factor

int eonc::Parameters::neb_options_t::path_initialization_t::oversampling_factor {3}

Definition at line 529 of file Parameters.h.

{3};

sidpp_alpha

double eonc::Parameters::neb_options_t::path_initialization_t::sidpp_alpha {0.33}

Definition at line 523 of file Parameters.h.

{0.33};

sidpp_frontier_tol

double eonc::Parameters::neb_options_t::path_initialization_t::sidpp_frontier_tol {0.01}

Convergence tol before adding images.

Definition at line 524 of file Parameters.h.

{0.01}; 

sidpp_ideal_ksp

bool eonc::Parameters::neb_options_t::path_initialization_t::sidpp_ideal_ksp {false}

Scale spring constant during growth.

Definition at line 526 of file Parameters.h.

{false};     

sidpp_reparam

bool eonc::Parameters::neb_options_t::path_initialization_t::sidpp_reparam {true}

Reparameterize after growth complete.

Definition at line 525 of file Parameters.h.

{true};        

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

• /home/runner/work/eOn/eOn/include/eon/Parameters.h