eonc::neb::ImprovedTangent Struct Reference

Henkelman & Jonsson, JCP 113:9978, 2000. More...

#include <NEBTangent.h>

Public Member Functions
AtomMatrix	compute (const AtomMatrix &posDiffNext, const AtomMatrix &posDiffPrev, double energy, double energyPrev, double energyNext) const

Detailed Description

Henkelman & Jonsson, JCP 113:9978, 2000.

Improved tangent that selects uphill direction at monotonic points and uses energy-weighted interpolation at extrema.

Definition at line 32 of file NEBTangent.h.

Member Function Documentation

compute()

AtomMatrix eonc::neb::ImprovedTangent::compute	(	const AtomMatrix &	posDiffNext,
		const AtomMatrix &	posDiffPrev,
		double	energy,
		double	energyPrev,
		double	energyNext ) const

Definition at line 43 of file NEBTangent.cpp.

                                                             {
  AtomMatrix tang;
 
  if (energyNext > energy && energy > energyPrev) {
    tang = posDiffNext;
  } else if (energy > energyNext && energyPrev > energy) {
    tang = posDiffPrev;
  } else {
    // Extremum: energy-weighted combination
    double energyDiffPrev = energyPrev - energy;
    double energyDiffNext = energyNext - energy;
    double minDiffEnergy =
        std::min(std::abs(energyDiffPrev), std::abs(energyDiffNext));
    double maxDiffEnergy =
        std::max(std::abs(energyDiffPrev), std::abs(energyDiffNext));
 
    if (energyDiffPrev > energyDiffNext) {
      tang = posDiffNext * minDiffEnergy + posDiffPrev * maxDiffEnergy;
    } else {
      tang = posDiffNext * maxDiffEnergy + posDiffPrev * minDiffEnergy;
    }
  }
 
  return normalizeTangent(tang, posDiffNext);
}

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The documentation for this struct was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/NEBTangent.h
• /home/runner/work/eOn/eOn/client/NEBTangent.cpp