NEBTangent.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 "Eigen.h"
#include "Parameters.h"
#include <variant>
 
namespace eonc::neb {

struct SimpleTangent {
  AtomMatrix compute(const AtomMatrix &posDiffNext,
                     const AtomMatrix &posDiffPrev, double energy,
                     double energyPrev, double energyNext) const;
};

struct ImprovedTangent {
  AtomMatrix compute(const AtomMatrix &posDiffNext,
                     const AtomMatrix &posDiffPrev, double energy,
                     double energyPrev, double energyNext) const;
};
 
using TangentStrategy = std::variant<SimpleTangent, ImprovedTangent>;

TangentStrategy buildTangentStrategy(const Parameters &params);
 
} // namespace eonc::neb