struct gpr_dimer_config_t

Overview

Dimer search configuration. More…

#include <gpr_optim_c.h>
 
struct gpr_dimer_config_t {
    // fields
 
    double dimer_sep;
    double T_dimer;
    gpr_conv_norm_t conv_norm;
    double T_anglerot_init;
    int num_iter_initrot;
    double T_anglerot_gp;
    int num_iter_rot_gp;
    int initrot_nogp;
    double step_length;
    double max_step_length;
    double disp_max;
    double ratio_at_limit;
    int num_bigiter;
    int num_iter;
    int num_bigiter_initloc;
    int num_bigiter_initparam;
    int islarge_num_iter;
    int eval_image1;
    int divisor_T_dimer_gp;
    int use_prune;
    int start_prune_at;
    int nprune_vals;
    double prune_threshold;
    double cell[9];
    double gp_sigma2;
    double gp_jitter;
    int gp_max_iter;
    int uncertainty_mode;
    double variance_accept_tau;
    double variance_accept_tau_relative;
    int use_psis_laplace;
    int use_psis_deterministic;
    int use_delta_method;
    int report_level;
};

Detailed Documentation

Dimer search configuration.

Fields

double dimer_sep

Dimer half-length. Default: 0.01

double T_dimer

Force convergence threshold. Default: 0.01

gpr_conv_norm_t conv_norm

Force norm type. Default: L2

double T_anglerot_init

Initial rotation angle threshold. Default: 5.0

int num_iter_initrot

Max initial rotations (0=skip). Default: 0

double T_anglerot_gp

GP rotation angle threshold. Default: 0.2

int num_iter_rot_gp

Max rotations per translation. Default: 10

int initrot_nogp

1: initial rotations without GP. Default: 0

double step_length

Translation step size. Default: 0.1

double max_step_length

Max translation step. Default: 0.2

double disp_max

Max displacement from nearest obs. Default: 0.5

double ratio_at_limit

Inter-atomic distance ratio limit. Default: 0.4

int num_bigiter

Max outer iterations. Default: 100

int num_iter

Max inner iterations per outer. Default: 500

int num_bigiter_initloc

Outer iters from initial location. Default: 1

int num_bigiter_initparam

Outer iters with data-init params. Default: 2

int islarge_num_iter

1 if num_iter >> needed. Default: 1

int eval_image1

Evaluate image 1 after relaxation. Default: 0

int divisor_T_dimer_gp

Adaptive GP threshold divisor (0=off). Default: 0

int use_prune

0=off, 1=on. Default: 0

int start_prune_at

Begin pruning after N obs. Default: 10

int nprune_vals

Number to prune per round. Default: 3

double prune_threshold

Prune if weight below this. Default: 0.5

double gp_sigma2

GP noise. Default: 1e-8

double gp_jitter

GP jitter. Default: 1e-5

int gp_max_iter

GP SCG iterations. Default: 400

int uncertainty_mode

Default: 0 (GPR_UQ_MAP)

double variance_accept_tau

Default: 0.0 (gate off)

double variance_accept_tau_relative

Default: 0.0 (auto)

int use_psis_laplace

Default: 0 (false)

int use_psis_deterministic

Default: 1 (true; only fires when use_psis_laplace)

int use_delta_method

Default: 0 (false)

int report_level

0=silent, 1=summary. Default: 0