eonc::gpr_dimer_options_t Struct Reference

#include <ParametersOptions.h>

Classes
struct	gpr_params_t
struct	opt_params_t
struct	prune_params_t
struct	debug_params_t

Public Attributes
double	rotation_angle {0.005}
double	converged_angle {0.08}
double	relax_conv_angle {0.001}
long	init_rotations_max {6}
long	relax_rotations_max {10}
long	divisor_t_dimer_gp {10}
long	max_outer_iterations {300}
long	max_inner_iterations {1000}
double	midpoint_max_disp {0.5}
std::string	rot_opt_method {"lbfgs"}
std::string	trans_opt_method {"lbfgs"}
double	active_radius {5.0}
double	dimer_sep {0.01}
double	conv_step {0.1}
double	max_step {0.1}
double	ratio_at_limit {0.66667}
bool	init_rot_gp {false}
bool	init_trans_gp {false}
bool	many_iterations {true}
struct eonc::gpr_dimer_options_t::gpr_params_t	gpr_params
struct eonc::gpr_dimer_options_t::opt_params_t	opt_params
struct eonc::gpr_dimer_options_t::prune_params_t	prune_params
struct eonc::gpr_dimer_options_t::debug_params_t	debug_params

Detailed Description

Definition at line 320 of file ParametersOptions.h.

Member Data Documentation

active_radius

double eonc::gpr_dimer_options_t::active_radius {5.0}

Definition at line 332 of file ParametersOptions.h.

{5.0};

conv_step

double eonc::gpr_dimer_options_t::conv_step {0.1}

Definition at line 334 of file ParametersOptions.h.

{0.1};

converged_angle

double eonc::gpr_dimer_options_t::converged_angle {0.08}

Definition at line 322 of file ParametersOptions.h.

{0.08};

debug_params

struct eonc::gpr_dimer_options_t::debug_params_t eonc::gpr_dimer_options_t::debug_params

dimer_sep

double eonc::gpr_dimer_options_t::dimer_sep {0.01}

Definition at line 333 of file ParametersOptions.h.

{0.01};

divisor_t_dimer_gp

long eonc::gpr_dimer_options_t::divisor_t_dimer_gp {10}

Definition at line 326 of file ParametersOptions.h.

{10};

gpr_params

struct eonc::gpr_dimer_options_t::gpr_params_t eonc::gpr_dimer_options_t::gpr_params

init_rot_gp

bool eonc::gpr_dimer_options_t::init_rot_gp {false}

Definition at line 337 of file ParametersOptions.h.

{false};

init_rotations_max

long eonc::gpr_dimer_options_t::init_rotations_max {6}

Definition at line 324 of file ParametersOptions.h.

{6};

init_trans_gp

bool eonc::gpr_dimer_options_t::init_trans_gp {false}

Definition at line 338 of file ParametersOptions.h.

{false};

many_iterations

bool eonc::gpr_dimer_options_t::many_iterations {true}

Definition at line 339 of file ParametersOptions.h.

{true};

max_inner_iterations

long eonc::gpr_dimer_options_t::max_inner_iterations {1000}

Definition at line 328 of file ParametersOptions.h.

{1000};

max_outer_iterations

long eonc::gpr_dimer_options_t::max_outer_iterations {300}

Definition at line 327 of file ParametersOptions.h.

{300};

max_step

double eonc::gpr_dimer_options_t::max_step {0.1}

Definition at line 335 of file ParametersOptions.h.

{0.1};

midpoint_max_disp

double eonc::gpr_dimer_options_t::midpoint_max_disp {0.5}

Definition at line 329 of file ParametersOptions.h.

{0.5};

opt_params

struct eonc::gpr_dimer_options_t::opt_params_t eonc::gpr_dimer_options_t::opt_params

prune_params

struct eonc::gpr_dimer_options_t::prune_params_t eonc::gpr_dimer_options_t::prune_params

ratio_at_limit

double eonc::gpr_dimer_options_t::ratio_at_limit {0.66667}

Definition at line 336 of file ParametersOptions.h.

{0.66667};

relax_conv_angle

double eonc::gpr_dimer_options_t::relax_conv_angle {0.001}

Definition at line 323 of file ParametersOptions.h.

{0.001};

relax_rotations_max

long eonc::gpr_dimer_options_t::relax_rotations_max {10}

Definition at line 325 of file ParametersOptions.h.

{10};

rot_opt_method

std::string eonc::gpr_dimer_options_t::rot_opt_method {"lbfgs"}

Definition at line 330 of file ParametersOptions.h.

{"lbfgs"};

rotation_angle

double eonc::gpr_dimer_options_t::rotation_angle {0.005}

Definition at line 321 of file ParametersOptions.h.

{0.005};

trans_opt_method

std::string eonc::gpr_dimer_options_t::trans_opt_method {"lbfgs"}

Definition at line 331 of file ParametersOptions.h.

{"lbfgs"};

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

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