struct gpr_atoms_config_t

Overview

Atoms configuration descriptor. More…

#include <gpr_optim_c.h>
 
struct gpr_atoms_config_t {
    // fields
 
    int n_atoms_total;
    const int* is_frozen;
    const int* atom_types;
    const int* atomic_nrs;
    const double* positions;
    double actdist_fro;
};

Detailed Documentation

Atoms configuration descriptor. Describes the atomic system for the GP kernel (pair types, frozen atoms).

Fields

int n_atoms_total

Total atoms in the system

const int* is_frozen

Per-atom: 0=moving, 1=frozen. NULL => all moving

const int* atom_types

Per-atom type index (0,1,…). NULL => all type 0

const int* atomic_nrs

Per-atom atomic number. NULL => all 1

const double* positions

Reference positions, 3*n_atoms_total. NULL OK

double actdist_fro

Frozen atom activation distance. 0 => all active