GPRPotential.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
 
#include "eon/Potential.h"
#include "subprojects/gpr_optim/gpr/ml/GaussianProcessRegression.h"

class GPRPotential : public eonc::Potential {
 
private:
  gpr::GaussianProcessRegression *gpr_model{nullptr};
 
public:
  // Functions
  // constructor and destructor
  GPRPotential(const eonc::Parameters &p);
 
  void registerGPRObject(gpr::GaussianProcessRegression *_gpr_model);
 
  // To satisfy interface
  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; }
};