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eonc::neb_options_t Struct Reference

#include <ParametersOptions.h>

Classes

struct  mmf_peak_options_t
struct  spring_options_t
struct  climbing_image_options_t
struct  zoom_options_t
 Zoom-NEB packs every image onto a window around the climbing image once that image is stable and the band force is below activation_threshold. More...
struct  path_initialization_t
struct  endpoint_options_t
struct  solid_state_options_t
 Interior images relax a lower-triangular cell with the atoms. More...

Public Attributes

long image_count {5}
long max_iterations {1000}
OptType opt_method {OptType::LBFGS}
double force_tolerance {0.01}
struct eonc::neb_options_t::mmf_peak_options_t mmf_peaks
bool match_endpoints {false}
 Permute+rotate the reactant onto the product before interpolation.
std::string match_method {"ira"}
 "ira" uses IRACompare. "hungarian" is accepted and falls back to ira.
struct eonc::neb_options_t::spring_options_t spring
struct eonc::neb_options_t::climbing_image_options_t climbing_image
struct eonc::neb_options_t::zoom_options_t zoom
struct eonc::neb_options_t::path_initialization_t initialization
struct eonc::neb_options_t::endpoint_options_t endpoints
struct eonc::neb_options_t::solid_state_options_t solid_state

Detailed Description

Definition at line 517 of file ParametersOptions.h.

Member Data Documentation

◆ climbing_image

struct eonc::neb_options_t::climbing_image_options_t eonc::neb_options_t::climbing_image

◆ endpoints

struct eonc::neb_options_t::endpoint_options_t eonc::neb_options_t::endpoints

◆ force_tolerance

double eonc::neb_options_t::force_tolerance {0.01}

Definition at line 521 of file ParametersOptions.h.

521{0.01}; // resolved to optimizer_options.converged_force

◆ image_count

long eonc::neb_options_t::image_count {5}

Definition at line 518 of file ParametersOptions.h.

518{5};

◆ initialization

struct eonc::neb_options_t::path_initialization_t eonc::neb_options_t::initialization

◆ match_endpoints

bool eonc::neb_options_t::match_endpoints {false}

Permute+rotate the reactant onto the product before interpolation.

Definition at line 527 of file ParametersOptions.h.

527{false};

◆ match_method

std::string eonc::neb_options_t::match_method {"ira"}

"ira" uses IRACompare. "hungarian" is accepted and falls back to ira.

Definition at line 529 of file ParametersOptions.h.

529{"ira"};

◆ max_iterations

long eonc::neb_options_t::max_iterations {1000}

Definition at line 519 of file ParametersOptions.h.

519{1000};

◆ mmf_peaks

struct eonc::neb_options_t::mmf_peak_options_t eonc::neb_options_t::mmf_peaks

◆ opt_method

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

Definition at line 520 of file ParametersOptions.h.

520{OptType::LBFGS};

◆ solid_state

struct eonc::neb_options_t::solid_state_options_t eonc::neb_options_t::solid_state

◆ spring

struct eonc::neb_options_t::spring_options_t eonc::neb_options_t::spring

◆ zoom

struct eonc::neb_options_t::zoom_options_t eonc::neb_options_t::zoom
The documentation for this struct was generated from the following file: