QCMethodNewtonOrbitalOptimizer.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 "DensityMatrix/Orbital1DM.hpp"
#include "DensityMatrix/Orbital2DM.hpp"
#include "QCMethod/OrbitalOptimization/NewtonOrbitalOptimizer.hpp"
 
 
namespace GQCP {
 
 
class QCMethodNewtonOrbitalOptimizer:
    public NewtonOrbitalOptimizer {
protected:
    Orbital1DM<double> D;  // spin-summed 1-DM
    Orbital2DM<double> d;  // spin-summed 2-DM
 
 
public:
    // CONSTRUCTORS
    using NewtonOrbitalOptimizer::NewtonOrbitalOptimizer;  // inherit base constructors
 
 
    // DESTRUCTOR
 
    virtual ~QCMethodNewtonOrbitalOptimizer() = default;
 
 
    // PUBLIC PURE VIRTUAL METHODS
 
    virtual Orbital1DM<double> calculate1DM() const = 0;
 
    virtual Orbital2DM<double> calculate2DM() const = 0;
 
    virtual void prepareDMCalculation(const RSQHamiltonian<double>& sq_hamiltonian) = 0;
 
 
    // PUBLIC OVERRIDDEN METHODS
 
    SquareMatrix<double> calculateGradientMatrix(const RSQHamiltonian<double>& sq_hamiltonian) const override;
 
    SquareRankFourTensor<double> calculateHessianTensor(const RSQHamiltonian<double>& sq_hamiltonian) const override;
 
    void prepareOrbitalDerivativesCalculation(const RSQHamiltonian<double>& sq_hamiltonian) override;
 
 
    // PUBLIC METHODS
 
    const Orbital1DM<double>& oneDM() const { return this->D; }
 
    const Orbital2DM<double>& twoDM() const { return this->d; }
};
 
 
}  // namespace GQCP