MPIPot.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 "eon/Parameters.h"
#include "eon/Potential.h"
 
class MPIPot : public eonc::Potential {
 
public:
  MPIPot(const eonc::Parameters &p);
  ~MPIPot();
  void initialize() {};
  void cleanMemory();
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box) override;
  [[nodiscard]] bool isThreadSafe() const noexcept override { return false; }
 
private:
  int potentialRank{0};
  double poll_period{0.0};
};