XtsciBand.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 "Parameters.h"
 
#include <cstdint>
#include <vector>
 
struct RgsaddleBand;
 
namespace eonc {
 
class NudgedElasticBand;

class XtsciBand {
public:
  XtsciBand(NudgedElasticBand &neb, const Parameters &params);
  ~XtsciBand();
 
  XtsciBand(const XtsciBand &) = delete;
  XtsciBand &operator=(const XtsciBand &) = delete;

  void syncFromPath();
  void reset();
  void step(double maxMove);
 
private:
  friend int xtsciBandSurface(void *user, void *request);
  friend int xtsciSolidBandSurface(void *user, void *request);
  // Solid-state step (rgsaddle ABI minor 17): positions and cells move.
  void stepSolid();
  // True when the session's band is the host path, bit for bit.
  bool sessionMatchesPath() const;
  // work(0) .. work(n - 1), on the image pool with [Main] parallel.
  template <typename Work> void forImages(int64_t n, Work &&work);
 
  NudgedElasticBand *m_neb;
  RgsaddleBand *m_band{nullptr};
  std::vector<double> m_springKs;
  std::vector<double> m_cell;
  std::vector<AtomMatrix> m_fixed;
  double m_maxMove{0.2};
  // The band carries one cell per image (NEB solid_state).
  bool m_solid{false};
  // [Main] parallel: the surface evaluates its images on the image pool.
  bool m_threads{false};
};
 
} // namespace eonc