SurrogatePotential.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 "Potential.h"
 
namespace eonc {
 
class SurrogatePotential : public Potential {
 
public:
  SurrogatePotential(PotType a_ptype, const Parameters &a_params)
      : Potential(a_ptype, a_params) {}
  virtual ~SurrogatePotential() = default;
  [[nodiscard]] bool isSurrogate() const noexcept override { return true; }
  std::tuple<double, AtomMatrix, double> // energy, forces, energy variance
  get_ef_var(const AtomMatrix pos, const VectorXi atmnrs, const Matrix3d box);
  virtual void train_optimize(const MatrixXd &a_features,
                              const MatrixXd &a_targets) = 0;
};
 
} // namespace eonc
 
using eonc::SurrogatePotential;