BaseOneElectronIntegralEngine.hpp

Go to the documentation of this file.

// This file is part of GQCG-GQCP.
//
// Copyright (C) 2017-2020  the GQCG developers
//
// GQCG-GQCP is free software: you can redistribute it and/or modify
// it under the terms of the GNU Lesser General Public License as published by
// the Free Software Foundation, either version 3 of the License, or
// (at your option) any later version.
//
// GQCG-GQCP is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with GQCG-GQCP.  If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
 
#include "Basis/Integrals/BaseOneElectronIntegralBuffer.hpp"
 
#include <memory>
 
 
namespace GQCP {
 
 
template <typename _Shell, size_t _N, typename _IntegralScalar>
class BaseOneElectronIntegralEngine {
public:
    // The type of shell the integral engine is able to handle. This enables compile-time checking of correct arguments.
    using Shell = _Shell;
 
    // The scalar representation of an integral.
    using IntegralScalar = _IntegralScalar;
 
    // The number of components the operator has.
    static constexpr auto N = _N;
 
 
public:
    /*
     *  A default destructor.
     */
    virtual ~BaseOneElectronIntegralEngine() = default;
 
 
    /*
     *  MARK: Integral calculations
     */
 
    virtual std::shared_ptr<BaseOneElectronIntegralBuffer<IntegralScalar, N>> calculate(const Shell& shell1, const Shell& shell2) = 0;
};
 
 
}  // namespace GQCP