BaseOrbitalOptimizer.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/SpinorBasis/RSpinOrbitalBasis.hpp"
#include "Basis/Transformations/RTransformation.hpp"
#include "Operator/SecondQuantized/SQHamiltonian.hpp"
 
 
namespace GQCP {
 
 
class BaseOrbitalOptimizer {
protected:
    bool is_converged = false;                  // if the algorithm has converged
    double convergence_threshold = 1.0e-08;     // the threshold used to check for convergence
    size_t maximum_number_of_iterations = 128;  // the maximum number of iterations that may be used to achieve convergence
    size_t number_of_iterations = 0;            // the number of performed iterations
 
 
public:
    // CONSTRUCTORS
 
    /*
     *  @param convergence_threshold            the threshold used to check for convergence
     *  @param maximum_number_of_iterations     the maximum number of iterations that may be used to achieve convergence
     */
    BaseOrbitalOptimizer(const double convergence_threshold = 1.0e-08, const size_t maximum_number_of_iterations = 128);
 
 
    // DESTRUCTOR
    virtual ~BaseOrbitalOptimizer() = default;
 
 
    // PUBLIC PURE VIRTUAL METHODS
 
    virtual RTransformation<double> calculateNewRotationMatrix(const RSQHamiltonian<double>& sq_hamiltonian) const = 0;
 
    virtual bool checkForConvergence(const RSQHamiltonian<double>& sq_hamiltonian) const = 0;
 
    virtual void prepareConvergenceChecking(const RSQHamiltonian<double>& sq_hamiltonian) = 0;
 
 
    // PUBLIC METHODS
 
    size_t numberOfIterations() const { return this->number_of_iterations; }
 
    void optimize(RSpinOrbitalBasis<double, GTOShell>& spinor_basis, RSQHamiltonian<double>& sq_hamiltonian);
};
 
 
}  // namespace GQCP