struct rgpot::PotCaps

Overview

Capability set a potential advertises to its callers. More…

#include <pot_caps.hpp>
 
struct PotCaps {
    // fields
 
    Reentrancy reentrancy = Reentrancy::SharedInstance;
    bool perImageInstances = false;
    bool batched = false;
    bool periodic = true;
    bool groupCollective = false;
    bool stress = false;
};

Detailed Documentation

Capability set a potential advertises to its callers.

Fields

bool perImageInstances = false

Callers running multi-image methods (NEB) should clone one instance per image even when reentrancy alone would allow sharing.

bool batched = false

Native multi-system batch evaluation exists (forceBatch-style hook).

bool periodic = true

Kernel supports periodic boundary conditions.

bool groupCollective = false

Every rank of a calculator group enters each force call together (an MPI engine whose call runs collectives on the group’s communicator). The result cache then takes its hit-or-miss decision jointly over the group: a hit on one rank and a miss on another would leave the missing rank alone in a collective. Other groups take no part, so a host may hand groups uneven batches.

bool stress = false

forceImpl writes Cauchy stress for a positive cell volume: sigma = (1/V) dE/dstrain in energy/length^3, row-major in ForceOut.