CatLearnPot.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
 
#define PYBIND11_DETAILED_ERROR_MESSAGES
 
#include "eon/SurrogatePotential.h"
 
#include <pybind11/eigen.h>
#include <pybind11/embed.h>
#include <pybind11/pybind11.h>
 
namespace py = pybind11;
using namespace pybind11::literals; // to bring in the `_a` literal
 
class CatLearnPot : public SurrogatePotential {
 
public:
  CatLearnPot(const Parameters &a_params);
 
  // Functions
  void train_optimize(const MatrixXd &features,
                      const MatrixXd &targets) override;
  void force(long nAtoms, const double *positions, const int *atomicNrs,
             double *forces, double *energy, double *variance,
             const double *box) override;
  [[nodiscard]] bool isThreadSafe() const noexcept override { return false; }
  // Variables [public]
  py::object m_gpmod;
  MatrixXd
      variance; // XXX: This is a hacky way to populate and use this variable
};