#include <RecurringProfileCalculator.h>

Collaboration diagram for Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator:

Public Member Functions
	RecurringProfileCalculator (Core::Calculator &calculator, int numberEquidistantPoints)

int	pointCount () const

const double &	deltaU () const

const std::vector< double > &	getCoordinates () const

const std::vector< double > &	getEnergies () const

const PointSequence &	pointSequence () const

const EnergiesAndGradientsAlongSpline &	valuesAlongSpline () const

ProfileEnergies	getProfileEnergies () const

void	calculateEnergies (const Utils::BSplines::BSpline &spline)

void	calculateEnergies (const Utils::BSplines::BSpline &spline, std::vector< double > &energies)

void	calculateEnergiesAndGradients (const Utils::BSplines::BSpline &spline)

void	calculateEnergiesAndGradients (const Utils::BSplines::BSpline &spline, std::vector< double > &energies, std::vector< Utils::GradientCollection > &gradients)

void	calculateUpToSecondDerivative (const Utils::BSplines::BSpline &spline, std::vector< double > &energies, std::vector< Utils::GradientCollection > &gradients, std::vector< Eigen::MatrixXd > &hessians)

void	calculateEnergyAndGradients (const Utils::BSplines::BSpline &spline, double u, double &energy, Utils::GradientCollection &gradients)

Detailed Description

This class extends BSplineProfileCalculator for the case that the same single point calculations are performed along an evolving BSpline, which permits optimization by saving the electronic densities along the path. TODO: Allow for non-equidistant u values -> remove deltaU etc.

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

src/Readuct/Readuct/ElementaryStepOptimization/RecurringProfileCalculator.h
src/Readuct/Readuct/ElementaryStepOptimization/RecurringProfileCalculator.cpp

Public Member Functions

Detailed Description