NEBForceProjection.cpp File Reference

#include "eon/NEBForceProjection.h"
#include "eon/HelperFunctions.h"
#include <algorithm>
#include <cmath>

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Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.
namespace	eonc::neb

Functions
AtomMatrix	eonc::neb::computeTangent (const AtomMatrix &posDiffNext, const AtomMatrix &posDiffPrev, double energy, double energyPrev, double energyNext, bool use_old_tangent)
	Compute the tangent vector at image i using the improved tangent scheme.
AtomMatrix	eonc::neb::forcePerp (const AtomMatrix &force, const AtomMatrix &tangent)
	Compute the perpendicular component of force relative to the tangent.
AtomMatrix	eonc::neb::climbingImageForce (const AtomMatrix &force, const AtomMatrix &tangent, const AtomMatrix &forceDNEB)
	Compute the climbing image projected force.
AtomMatrix	eonc::neb::computeDNEB (const AtomMatrix &forceSpring, const AtomMatrix &tangent, const AtomMatrix &forcePerp)
	Compute the doubly-nudged elastic band perpendicular spring force.
void	eonc::neb::zeroTranslation (AtomMatrix &projectedForce, int nFreeAtoms, int nAtoms)
	Zero net translational force for fully free systems.