struct gpr_neb_config_t

Overview

NEB search configuration. More…

#include <gpr_optim_c.h>
 
struct gpr_neb_config_t {
    // fields
 
    gpr_neb_mode_t mode;
    double conv_tol;
    int max_outer_iter;
    int max_inner_iter;
    double inner_step_size;
    double spring_constant;
    int climbing_image;
    double ci_activation_tol;
    int n_atoms;
    int use_idpp;
    gpr_acquisition_t acquisition;
    double ucb_kappa;
    int evals_per_iter;
    int use_triplet;
    unsigned int seed;
    int verbose;
};

Detailed Documentation

NEB search configuration.

Fields

Evaluation mode. Default: AIE

double conv_tol

Max force convergence. Default: 0.01

int max_outer_iter

Default: 50

int max_inner_iter

GP inner relaxation iters. Default: 100

double inner_step_size

Steepest descent step. Default: 0.01

double spring_constant

NEB spring constant. Default: 0.1

int climbing_image

0=off, 1=on. Default: 1

double ci_activation_tol

CI activation threshold. Default: 0.5

int n_atoms

For IDPP init. Default: 0

int use_idpp

0=off, 1=on. Default: 1

gpr_acquisition_t acquisition

OIE acquisition. Default: Thompson

double ucb_kappa

UCB exploration param. Default: 1.0

int evals_per_iter

OIE images per outer iter. Default: 1

int use_triplet

OIE: eval i-1,i,i+1. Default: 0

unsigned int seed

RNG seed. Default: 42

int verbose

Default: 1