Inheritance diagram for Scine::Sparrow::dftb::Repulsion:

Collaboration diagram for Scine::Sparrow::dftb::Repulsion:

Public Types
using	PairRepulsion = std::unique_ptr< dftb::PairwiseRepulsion >

using	Container = std::vector< std::vector< PairRepulsion >>

Public Member Functions
	Repulsion (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const DFTBCommon::DiatomicParameterContainer &diatomicParameters)

void	initialize () override

void	calculateRepulsion (Utils::DerivativeOrder order) override

double	getRepulsionEnergy () const override

void	addRepulsionDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override

void	addRepulsionDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override

void	addRepulsionDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override

Public Member Functions inherited from Scine::Utils::RepulsionCalculator
virtual void	calculateRepulsion (DerivativeOrder order)

virtual void	addRepulsionDerivatives (AutomaticDifferentiation::DerivativeContainerType< Derivative::First > &derivatives) const

virtual void	addRepulsionDerivatives (AutomaticDifferentiation::DerivativeContainerType< Derivative::SecondAtomic > &derivatives) const

virtual void	addRepulsionDerivatives (AutomaticDifferentiation::DerivativeContainerType< Derivative::SecondFull > &derivatives) const

Additional Inherited Members
Protected Member Functions inherited from Scine::Utils::RepulsionCalculator
AutomaticDifferentiation::Value1DType < order >	calculatePairwiseCoreRepulsion (double distance, double repulsionConstant)

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

Public Types

Public Member Functions