ElementaryStepOptimizer.h File Reference

#include "CostCalculators/ReaductDefault.h"
#include "ElementaryStepOptimizerSettings.h"
#include "EnergiesAndGradientsAlongSpline.h"
#include "ReactionProfile.h"
#include "RecurringProfileCalculator.h"
#include "TypeConverter.h"
#include "Utils/Geometry/AtomCollection.h"
#include "Utils/Optimizer/GradientBased/SteepestDescent.h"
#include "Utils/Settings.h"
#include "Utils/UniversalSettings/SettingsNames.h"
#include <Core/Interfaces/Calculator.h>
#include <Eigen/Core>
#include <utility>

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Classes
class	Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizerBase
	The base class for all reaction path optimizers. The only purpose of this base class is to hide the template parameters. More...
class	Scine::Readuct::ElementaryStepOptimization::ElementaryStepOptimizer< OptimizerType >
	A class to optimize reaction paths based on the B-Splines approach described in Alain Vaucher's Ph. D. thesis. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.