XtsciOptimizer.h

Go to the documentation of this file.

/*
** 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 "eon/Optimizer.h"
#include "eon/XtsciEindir.h"
 
struct xts_solver_t;
 
namespace eonc {

class XtsciOptimizer final : public Optimizer {
public:
  XtsciOptimizer(std::shared_ptr<ObjectiveFunction> a_objf,
                 const Parameters &a_params)
      : Optimizer(a_objf, OptType::XTSCI,
                  OptimizerConfig::fromParams(a_params)) {}
  ~XtsciOptimizer() override;
 
  XtsciOptimizer(const XtsciOptimizer &) = delete;
  XtsciOptimizer &operator=(const XtsciOptimizer &) = delete;
 
  int step(double a_maxMove) override;
  int run(size_t a_maxIterations, double a_maxMove) override;
 
private:
  // Opaque xtsci session. L-BFGS pairs / NLCG directions live here.
  xts_solver_t *m_solver{nullptr};
  // Borrowed eindir objective. Null unless eindir-core is linked.
  xtsci_eindir::State *m_eindir{nullptr};
  // Last x passed to setPositions. Persists across step() so eval
  // at the accepted point does not dirty Matter.
  Eigen::VectorXd m_cached_x;
  // Solver state. write_report updates this in place. Do not refresh
  // from Matter::getPositions: PBC wrap would break last-x reuse.
  Eigen::VectorXd m_x;
 
  void ensureSolver(double a_maxMove);
};
 
} // namespace eonc
 
using eonc::XtsciOptimizer;