class rgpot::CuH2Pot

Overview

Implementation of the CuH2 EAM potential. More…

#include 

class CuH2Pot: public rgpot::Potential< CuH2Pot > {
public:
    // construction

    CuH2Pot();

    // methods

    void forceImpl(const ForceInput& in, ForceOut* out) const;
};

Detailed Documentation

Implementation of the CuH2 EAM potential.

Construction

CuH2Pot()

Constructor for CuH2Pot.

Methods

void forceImpl(const ForceInput& in, ForceOut* out) const

Computes forces and energy using the Fortran backend.

This method validates that the input system contains only Copper (29) and Hydrogen (1) atoms. It uses a std::multiset to count occurrences of each species.

  • The box vectors are simplified to a diagonal representation (cubic) before being passed to the c_force_eam Fortran bridge.

  • Warning

    Throws std::runtime_error if species other than Cu or H are present, or if either species is entirely missing.

Parameters:

in

Structure containing coordinates and cell info.

out

Pointer to the results structure.

Returns:

Void.