XtsciMinMode.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 "LowestEigenmode.h"
 
struct RgsaddleMinMode;
 
namespace eonc {

class XtsciMinMode : public LowestEigenmode {
public:
  XtsciMinMode(std::shared_ptr<Matter> matter, const Parameters &params,
               std::shared_ptr<Potential> pot);
  ~XtsciMinMode() override;
  XtsciMinMode(const XtsciMinMode &) = delete;
  XtsciMinMode &operator=(const XtsciMinMode &) = delete;
 
  void compute(std::shared_ptr<Matter> matter,
               AtomMatrix initialDirection) override;
  double getEigenvalue() override;
  AtomMatrix getEigenvector() override;
 
private:
  double m_eigenvalue{0.0};
  AtomMatrix m_eigenvector;
  AtomMatrix m_fixed;
  // The rgsaddle session kept across compute() calls (ABI minor 5 and up).
  RgsaddleMinMode *m_session{nullptr};
  long m_sessionAtoms{0};
};
 
} // namespace eonc