class rgpot::PotentialBase

Overview

Abstract base class for all potential energy surfaces. More…

#include <Potential.hpp>
 
class PotentialBase {
public:
    // construction
 
    PotentialBase(PotType inp_type);
    virtual ~PotentialBase();
 
    // methods
 
    virtual std::tuple<double, types::AtomMatrix, double> operator()(const types::AtomMatrix& positions, const std::vector<int>& atmtypes, const std::array<std::array<double, 3>, 3>& box) = 0;
    virtual PotCaps caps() const;
    virtual uint64_t paramsKey() const;
    PotType get_type() const;
};

Detailed Documentation

Abstract base class for all potential energy surfaces.

Construction

PotentialBase(PotType inp_type)

Constructor for PotentialBase.

Parameters:

inp_type

The type of the potential.

virtual ~PotentialBase()

Virtual destructor.

Methods

virtual std::tuple<double, types::AtomMatrix, double> operator()(const types::AtomMatrix& positions, const std::vector<int>& atmtypes, const std::array<std::array<double, 3>, 3>& box) = 0

Main interface for potential and force calculation.

Parameters:

positions	The atomic coordinates.
atmtypes	The atomic numbers.
box	The simulation cell vectors.

Returns:

A pair containing the energy and the force matrix. Energy, forces, and optional uncertainty scale (eV). See derived Potential::operator() for variance semantics.

virtual PotCaps caps() const

Concurrency and evaluation capabilities of this potential.

Multi-threaded callers (NEB images, dimer endpoints) derive their sharing and cloning policy from this instead of hard-coded lists.

virtual uint64_t paramsKey() const

Fingerprint of the potential’s parameter set.

Mixed into the result-cache key so results never cross parameter sets. Implementations hash their config field by field (see ParamHash.hpp) plus a kernel-version salt that changes whenever the numerics change. The default (0) suits parameter-free potentials whose numerics never changed.

PotType get_type() const

Fetches the potential type.

Returns:

The potential type.