CCSDSolver.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/Algorithm/CompoundConvergenceCriterion.hpp"
#include "Mathematical/Algorithm/IterativeAlgorithm.hpp"
#include "Mathematical/Algorithm/StepCollection.hpp"
#include "Mathematical/Optimization/ConsecutiveIteratesNormConvergence.hpp"
#include "QCMethod/CC/CCSDAmplitudesUpdate.hpp"
#include "QCMethod/CC/CCSDEnergyCalculation.hpp"
#include "QCMethod/CC/CCSDEnvironment.hpp"
#include "QCMethod/CC/CCSDIntermediatesUpdate.hpp"
 
 
namespace GQCP {
 
 
template <typename _Scalar>
class CCSDSolver {
public:
    using Scalar = _Scalar;
 
 
public:
    /*
     *  PUBLIC STATIC METHODS
     */
 
    static IterativeAlgorithm<CCSDEnvironment<Scalar>> Plain(const double threshold = 1.0e-08, const size_t maximum_number_of_iterations = 128) {
 
        // Create the iteration cycle that effectively 'defines' a plain CCSD solver.
        StepCollection<CCSDEnvironment<Scalar>> plain_ccsd_cycle {};
        plain_ccsd_cycle
            .add(CCSDIntermediatesUpdate<Scalar>())
            .add(CCSDAmplitudesUpdate<Scalar>())
            .add(CCSDEnergyCalculation<Scalar>());
 
 
        // Create a compound convergence criterion on the norm of subsequent T1- and T2-amplitudes, which is facilitated by the .norm() API of the T1- and T2-amplitudes.
        using T1ConvergenceType = ConsecutiveIteratesNormConvergence<T1Amplitudes<Scalar>, CCSDEnvironment<Scalar>>;
        const auto t1_extractor = [](const CCSDEnvironment<Scalar>& environment) { return environment.t1_amplitudes; };
        const T1ConvergenceType t1_convergence_criterion {threshold, t1_extractor, "the T1 amplitudes"};
 
        using T2ConvergenceType = ConsecutiveIteratesNormConvergence<T2Amplitudes<Scalar>, CCSDEnvironment<Scalar>>;
        const auto t2_extractor = [](const CCSDEnvironment<Scalar>& environment) { return environment.t2_amplitudes; };
        const T2ConvergenceType t2_convergence_criterion {threshold, t2_extractor, "the T2 amplitudes"};
 
        const CompoundConvergenceCriterion<CCSDEnvironment<Scalar>> convergence_criterion {t1_convergence_criterion, t2_convergence_criterion};
 
 
        // Put together the pieces of the algorithm.
        return IterativeAlgorithm<CCSDEnvironment<Scalar>>(plain_ccsd_cycle, convergence_criterion, maximum_number_of_iterations);
    }
};
 
 
}  // namespace GQCP