Scine::Readuct  4.0.0
This is the SCINE module Readuct.
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Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator Member List

This is the complete list of members for Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator, including all inherited members.

calculateEnergies(const Utils::BSplines::BSpline &spline) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
calculateEnergies(const Utils::BSplines::BSpline &spline, std::vector< double > &energies) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
calculateEnergiesAndGradients(const Utils::BSplines::BSpline &spline) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
calculateEnergiesAndGradients(const Utils::BSplines::BSpline &spline, std::vector< double > &energies, std::vector< Utils::GradientCollection > &gradients) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
calculateEnergyAndGradients(const Utils::BSplines::BSpline &spline, double u, double &energy, Utils::GradientCollection &gradients) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
calculateUpToSecondDerivative(const Utils::BSplines::BSpline &spline, std::vector< double > &energies, std::vector< Utils::GradientCollection > &gradients, std::vector< Eigen::MatrixXd > &hessians) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
deltaU() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
getCoordinates() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
getEnergies() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
getProfileEnergies() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator
pointCount() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculatorinline
pointSequence() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculatorinline
RecurringProfileCalculator(Core::Calculator &calculator, int numberEquidistantPoints) (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculatorexplicit
valuesAlongSpline() const (defined in Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculator)Scine::Readuct::ElementaryStepOptimization::RecurringProfileCalculatorinline