EffectiveMediumTheory.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
 
// serves as an interface between emt potentials provided by CamposASE and
// dynamics provided by eOn
 
#include "eon/potentials/EMT/Asap/Atoms.h"
#include "eon/potentials/EMT/Asap/EMT.h"
#include "eon/potentials/EMT/Asap/EMTDefaultParameterProvider.h"
#include "eon/potentials/EMT/Asap/EMTRasmussenParameterProvider.h"
#include "eon/potentials/EMT/Asap/SuperCell.h"
#include "eon/potentials/EMT/Asap/Vec.h"
 
#include "eon/Parameters.h"
#include "eon/Potential.h"

class EffectiveMediumTheory : public eonc::Potential {
 
private:
  bool emtRasmussen{false};
  long numberOfAtoms{0};
  bool periodicity[3]{true, true, true};
  Atoms *AtomsObj{nullptr};
  EMTDefaultParameterProvider *EMTParameterObj{nullptr};
  EMT *EMTObj{nullptr};
  SuperCell *SuperCellObj{nullptr};
 
public:
  EffectiveMediumTheory(const eonc::Parameters &p)
      : eonc::Potential(p), emtRasmussen{p.potential_options().EMTRasmussen} {}
  ~EffectiveMediumTheory() { cleanMemory(); }
  void cleanMemory();
 
  // To satify interface
  void force(long N, const double *R, const int *atomicNrs, double *F,
             double *U, double *variance, const double *box);

  [[nodiscard]] bool isSharedInstanceThreadSafe() const noexcept override {
    return false;
  }
};