ConjugateGradients.h

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#pragma once
#include "Eigen.h"
#include "EonLogger.h"
#include "HelperFunctions.h"
#include "Matter.h"
#include "Optimizer.h"
#include "Parameters.h"
 
namespace eonc {


 
class ConjugateGradients : public Optimizer {
public:

  ConjugateGradients(std::shared_ptr<ObjectiveFunction> a_objf,
                     const Parameters &a_params)
      : Optimizer(a_objf, OptType::CG, a_params),
        m_directionOld{(a_objf->getPositions()).setZero()},
        m_forceOld{(a_objf->getPositions()).setZero()}, // use setZero instead
        m_cg_i{0} {}

  ~ConjugateGradients() = default;


  int step(double a_maxMove) override;

  int run(size_t a_maxIterations, double a_maxMove) override;
  Eigen::VectorXd getStep();
 
private:
  Eigen::VectorXd m_direction;
  Eigen::VectorXd m_directionOld;
  Eigen::VectorXd m_directionNorm;
  Eigen::VectorXd m_force;
  Eigen::VectorXd m_forceOld;
  eonc::log::FileScoped m_log{"cg", "_cg.log"};

  size_t m_cg_i;


  int single_step(double a_maxMove);

  int line_search(double a_maxMove);
};
 
} // namespace eonc
 
using eonc::ConjugateGradients;