eonc::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.

{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.

{0.1};

displace_radius

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

Definition at line 190 of file Parameters.h.

{4.0};

displace_type

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

Definition at line 185 of file Parameters.h.

{"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.

{20.0};

max_iterations

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

Definition at line 182 of file Parameters.h.

{1000};

max_jump_attempts

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

Definition at line 181 of file Parameters.h.

{0};

max_single_displace

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

Definition at line 189 of file Parameters.h.

{10.0};

method

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

Definition at line 183 of file Parameters.h.

{"min_mode"};

minmode_method

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

Definition at line 184 of file Parameters.h.

{"dimer"};

nonlocal_count_abort

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

Definition at line 194 of file Parameters.h.

{0};

nonlocal_distance_abort

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

Definition at line 195 of file Parameters.h.

{0.0};

nonnegative_displacement_abort

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

Definition at line 193 of file Parameters.h.

{false};

perp_force_ratio

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

Definition at line 192 of file Parameters.h.

{0.0};

remove_rotation

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

Definition at line 196 of file Parameters.h.

{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.

{0.0};

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

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