HermiteCoulombIntegral.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 "Mathematical/Representation/Matrix.hpp"
 
 
namespace GQCP {
 
 
class HermiteCoulombIntegral {
private:
    // The exponent of the Hermite Gaussian.
    double p;
 
    // The center of the Hermite Gaussian.
    Vector<double, 3> P;
 
    // The nuclear center.
    Vector<double, 3> C;
 
 
public:
    /*
     *  MARK: Constructors
     */
 
    HermiteCoulombIntegral(const double p, const Vector<double, 3>& P, const Vector<double, 3>& C);
 
 
    /*
     *  MARK: Hermite Coulomb integral implementation
     */
 
    double operator()(const size_t n, const int t, const int u, const int v) const;
};
 
 
}  // namespace GQCP