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eonc::neb_options_t::path_initialization_t Struct Reference

#include <ParametersOptions.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 593 of file ParametersOptions.h.

Member Data Documentation

◆ force_tolerance

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

Definition at line 599 of file ParametersOptions.h.

599{0.001};

◆ input_path

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

Definition at line 595 of file ParametersOptions.h.

◆ max_iterations

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

Definition at line 596 of file ParametersOptions.h.

596{5000};

◆ max_move

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

Definition at line 598 of file ParametersOptions.h.

598{0.1};

◆ method

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

Definition at line 594 of file ParametersOptions.h.

594{NEBInit::LINEAR};

◆ nsteps

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

Definition at line 597 of file ParametersOptions.h.

597{250};

◆ opt_method

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

Definition at line 604 of file ParametersOptions.h.

604{OptType::LBFGS};

◆ oversampling

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

Definition at line 605 of file ParametersOptions.h.

605{false};

◆ oversampling_factor

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

Definition at line 606 of file ParametersOptions.h.

606{3};

◆ sidpp_alpha

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

Definition at line 600 of file ParametersOptions.h.

600{0.33};

◆ sidpp_frontier_tol

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

Convergence tol before adding images.

Definition at line 601 of file ParametersOptions.h.

601{0.01};

◆ sidpp_ideal_ksp

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

Scale spring constant during growth.

Definition at line 603 of file ParametersOptions.h.

603{false};

◆ sidpp_reparam

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

Reparameterize after growth complete.

Definition at line 602 of file ParametersOptions.h.

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