FunctionalOneElectronPrimitiveIntegralEngine.hpp

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// 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/Primitive/BaseScalarPrimitiveIntegralEngine.hpp"
#include "Basis/ScalarBasis/GTOShell.hpp"
#include "Mathematical/Functions/CartesianGTO.hpp"
 
#include <functional>
 
 
namespace GQCP {
 
 
template <typename _IntegralScalar>
class FunctionalOneElectronPrimitiveIntegralEngine:
    public BaseScalarPrimitiveIntegralEngine {
public:
    // The type of shell that this integral engine is related to.
    using Shell = GTOShell;
 
    // The type of primitive that underlies the type of shell.
    using Primitive = typename Shell::Primitive;
 
    // The scalar representation of one of the primitive integrals.
    using IntegralScalar = _IntegralScalar;
 
 
private:
    // A user-supplied custom function that can calculate primitive integrals over two Cartesian GTOs.
    std::function<IntegralScalar(const CartesianGTO&, const CartesianGTO&)> function;
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    FunctionalOneElectronPrimitiveIntegralEngine(const std::function<IntegralScalar(const CartesianGTO&, const CartesianGTO&)>& function) :
        function {function} {}
 
 
    /*
     *  MARK: Integral calculation
     */
 
    IntegralScalar calculate(const CartesianGTO& left, const CartesianGTO& right) const { return this->function(left, right); }
};
 
 
}  // namespace GQCP