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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.

522{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.

519{5000};

◆ max_move

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

Definition at line 521 of file Parameters.h.

521{0.1};

◆ method

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

Definition at line 517 of file Parameters.h.

517{NEBInit::LINEAR};

◆ nsteps

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

Definition at line 520 of file Parameters.h.

520{250};

◆ opt_method

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

Definition at line 527 of file Parameters.h.

527{OptType::LBFGS};

◆ oversampling

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

Definition at line 528 of file Parameters.h.

528{false};

◆ oversampling_factor

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

Definition at line 529 of file Parameters.h.

529{3};

◆ sidpp_alpha

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

Definition at line 523 of file Parameters.h.

523{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.

524{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.

526{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.

525{true};
The documentation for this struct was generated from the following file: