struct RgpotEngineNeighborOptions

Overview

Neighbor-list declaration. More…

#include <engine_c_abi.h>
 
struct RgpotEngineNeighborOptions {
    // fields
 
    double cutoff;
    int full_list;
    int strict;
};

Detailed Documentation

Neighbor-list declaration. An engine exporting this symbol expects the host to provision every declared list before evaluation; an engine omitting it self-provisions (the UMA molecular-box engine builds its own complete graph). strict zero permits over-inclusion.

Fields

double cutoff

Angstrom

int full_list

1 full, 0 half

int strict

0: over-inclusion tolerated