/*
 * @BEGIN LICENSE
 *
 * Psi4: an open-source quantum chemistry software package
 *
 * Copyright (c) 2007-2018 The Psi4 Developers.
 *
 * The copyrights for code used from other parties are included in
 * the corresponding files.
 *
 * This file is part of Psi4.
 *
 * Psi4 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, version 3.
 *
 * Psi4 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 Psi4; if not, write to the Free Software Foundation, Inc.,
 * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
 *
 * @END LICENSE
 */

#ifndef _psi_src_lib_libmints_multipoles_h_
#define _psi_src_lib_libmints_multipoles_h_

#include <vector>
#include "typedefs.h"
#include "psi4/libmints/onebody.h"
#include "psi4/libmints/osrecur.h"
#include "psi4/libmints/integral.h"

namespace psi {
class Molecule;

/*! \ingroup MINTS
 *  \class MultipoleInt
 *  \brief Computes arbitrary-order multipole integrals.
 *
 * Use an IntegralFactory to create this object. */
class MultipoleInt : public OneBodyAOInt
{
    //! Obara and Saika recursion object to be used.
    ObaraSaikaTwoCenterMIRecursion mi_recur_;

    //! Computes the multipole integrals between two gaussian shells.
    void compute_pair(const GaussianShell&, const GaussianShell&);

    //! Computes the multipole derivative between two gaussian shells.
    void compute_pair_deriv1(const GaussianShell&, const GaussianShell&){ throw PSIEXCEPTION("NYI"); }

    //! The order of multipole moment to compute
    int order_;
public:
    //! Constructor. Do not call directly. Use an IntegralFactory.
    MultipoleInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>,
                 std::shared_ptr<BasisSet>, int order, int deriv=0);
    //! Virtual destructor
    virtual ~MultipoleInt();

    //! Does the method provide first derivatives?
    bool has_deriv1() { return false; }

    /// Returns the nuclear contribution to the multipole moments, with angular momentum up to order
    static SharedVector nuclear_contribution(std::shared_ptr<Molecule> mol, int order, const Vector3 &origin);
};

}
#endif
