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Parameters::saddle_search_options_t Struct Reference

#include <Parameters.h>

Classes

struct  dynamics_t
struct  confine_positive_t

Public Attributes

long max_jump_attempts {0}
long max_iterations {1000}
std::string method {"min_mode"}
std::string minmode_method {"dimer"}
std::string displace_type {"load"}
std::vector< long > displace_atom_list
double max_energy {20.0}
double displace_magnitude {0.1}
double max_single_displace {10.0}
double displace_radius {4.0}
double converged_force {0.0}
double perp_force_ratio {0.0}
bool nonnegative_displacement_abort {false}
long nonlocal_count_abort {0}
double nonlocal_distance_abort {0.0}
bool remove_rotation {false}
double zero_mode_abort_curvature {0.0}
struct eonc::Parameters::saddle_search_options_t::dynamics_t dynamics
struct eonc::Parameters::saddle_search_options_t::confine_positive_t confine_positive

Detailed Description

Definition at line 180 of file Parameters.h.

Member Data Documentation

◆ confine_positive

struct eonc::Parameters::saddle_search_options_t::confine_positive_t eonc::Parameters::saddle_search_options_t::confine_positive

◆ converged_force

double eonc::Parameters::saddle_search_options_t::converged_force {0.0}

Definition at line 191 of file Parameters.h.

191{0.0};

◆ displace_atom_list

std::vector<long> eonc::Parameters::saddle_search_options_t::displace_atom_list

Definition at line 186 of file Parameters.h.

◆ displace_magnitude

double eonc::Parameters::saddle_search_options_t::displace_magnitude {0.1}

Definition at line 188 of file Parameters.h.

188{0.1};

◆ displace_radius

double eonc::Parameters::saddle_search_options_t::displace_radius {4.0}

Definition at line 190 of file Parameters.h.

190{4.0};

◆ displace_type

std::string eonc::Parameters::saddle_search_options_t::displace_type {"load"}

Definition at line 185 of file Parameters.h.

185{"load"};

◆ dynamics

struct eonc::Parameters::saddle_search_options_t::dynamics_t eonc::Parameters::saddle_search_options_t::dynamics

◆ max_energy

double eonc::Parameters::saddle_search_options_t::max_energy {20.0}

Definition at line 187 of file Parameters.h.

187{20.0};

◆ max_iterations

long eonc::Parameters::saddle_search_options_t::max_iterations {1000}

Definition at line 182 of file Parameters.h.

182{1000};

◆ max_jump_attempts

long eonc::Parameters::saddle_search_options_t::max_jump_attempts {0}

Definition at line 181 of file Parameters.h.

181{0};

◆ max_single_displace

double eonc::Parameters::saddle_search_options_t::max_single_displace {10.0}

Definition at line 189 of file Parameters.h.

189{10.0};

◆ method

std::string eonc::Parameters::saddle_search_options_t::method {"min_mode"}

Definition at line 183 of file Parameters.h.

183{"min_mode"};

◆ minmode_method

std::string eonc::Parameters::saddle_search_options_t::minmode_method {"dimer"}

Definition at line 184 of file Parameters.h.

184{"dimer"};

◆ nonlocal_count_abort

long eonc::Parameters::saddle_search_options_t::nonlocal_count_abort {0}

Definition at line 194 of file Parameters.h.

194{0};

◆ nonlocal_distance_abort

double eonc::Parameters::saddle_search_options_t::nonlocal_distance_abort {0.0}

Definition at line 195 of file Parameters.h.

195{0.0};

◆ nonnegative_displacement_abort

bool eonc::Parameters::saddle_search_options_t::nonnegative_displacement_abort {false}

Definition at line 193 of file Parameters.h.

193{false};

◆ perp_force_ratio

double eonc::Parameters::saddle_search_options_t::perp_force_ratio {0.0}

Definition at line 192 of file Parameters.h.

192{0.0};

◆ remove_rotation

bool eonc::Parameters::saddle_search_options_t::remove_rotation {false}

Definition at line 196 of file Parameters.h.

196{false};

◆ zero_mode_abort_curvature

double eonc::Parameters::saddle_search_options_t::zero_mode_abort_curvature {0.0}

Definition at line 197 of file Parameters.h.

197{0.0};
The documentation for this struct was generated from the following file: