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::pair<double, AtomMatrix> operator()(const AtomMatrix& positions, const std::vector<int>& atmtypes, const std::array<std::array<double, 3>, 3>& box) = 0;
    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::pair<double, AtomMatrix> operator()(const 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.

PotType get_type() const

Fetches the potential type.

Returns:

The potential type.