Quickmin.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 "EonLogger.h"
 
#include "Matter.h"
#include "Optimizer.h"
#include "Parameters.h"
 
namespace eonc {
 
// when changing away from final, remember to mark the destructor as virtual
class Quickmin final : public Optimizer {
 
public:
  Quickmin(std::shared_ptr<ObjectiveFunction> a_objf,
           const Parameters &a_params)
      : Optimizer(a_objf, OptType::QM, a_params),
        m_dt{a_params.optimizer_options.time_step},
        m_dt_max{a_params.optimizer_options.max_time_step},
        m_max_move{a_params.optimizer_options.max_move},
        m_vel{Eigen::VectorXd::Zero(a_objf->degreesOfFreedom())},
        m_iteration{0},
        m_max_iter{a_params.optimizer_options.max_iterations} {}
  ~Quickmin() = default;
 
  int step(double a_maxMove) override;
  int run(size_t a_maxIterations, double a_maxMove) override;
 
private:
  double m_dt, m_dt_max, m_max_move;
  Eigen::VectorXd m_vel;
  size_t m_iteration, m_max_iter;
  eonc::log::FileScoped m_log{"quickmin", "_quickmin.log"};
};
 
} // namespace eonc
 
using eonc::Quickmin;