VASP.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/Potential.h"
 
class VASP : public eonc::Potential {
 
public:
  VASP(const eonc::Parameters &p) : eonc::Potential(p) { vaspRunCount++; }
  ~VASP() { cleanMemory(); }
  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; }
  [[nodiscard]] bool needsPerImageInstance() const noexcept override {
    return false;
  }
  static void removeStaleFiles();
 
private:
  void writePOSCAR(long N, const double *R, const int *atomicNrs,
                   const double *box);
  void readFU(long N, double *F, double *U);
  void spawnVASP();
  bool vaspRunning();
  static void clearHandshakeFiles();
  static bool firstRun;
  static long vaspRunCount;
  static pid_t vaspPID;
};