NEBForceProjection.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 "Matter.h"
 
namespace eonc::neb {

AtomMatrix computeTangent(const AtomMatrix &posDiffNext,
                          const AtomMatrix &posDiffPrev, double energy,
                          double energyPrev, double energyNext,
                          bool use_old_tangent);

AtomMatrix forcePerp(const AtomMatrix &force, const AtomMatrix &tangent);

AtomMatrix climbingImageForce(const AtomMatrix &force,
                              const AtomMatrix &tangent,
                              const AtomMatrix &forceDNEB);

AtomMatrix computeDNEB(const AtomMatrix &forceSpring, const AtomMatrix &tangent,
                       const AtomMatrix &forcePerp);

void zeroTranslation(AtomMatrix &projectedForce, int nFreeAtoms, int nAtoms);
 
} // namespace eonc::neb