This class sums up the core-core repulsion energies and the corresponding derivatives with respect to the nuclear cartesian coordinate between all pairs of cores. It inherits from Utils::RepulsionCalculator in order for it to work with the LCAO/ScfMethod polymorphic system. More...

#include <PM6RepulsionEnergy.h>

Inheritance diagram for Scine::Sparrow::nddo::PM6RepulsionEnergy:

Collaboration diagram for Scine::Sparrow::nddo::PM6RepulsionEnergy:

Public Types
using	pairRepulsion_t = std::unique_ptr< PM6PairwiseRepulsion >

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

Public Member Functions
	PM6RepulsionEnergy (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const ElementParameters &elementParameters, const ElementPairParameters &pairParameters)
	Constructor.

	~PM6RepulsionEnergy () override
	Overrides virtual base class desctructor with default implementation.

void	initialize () override
	Initializes the core-core repulsion pairs.

void	calculateRepulsion (Utils::DerivativeOrder order) override
	Starts the calculation of the core-core repulsion up to the. More...

double	getRepulsionEnergy () const override
	Sums up all the single core-core contributions to return the overall core-core repulsion energy.

void	addRepulsionDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override
	Functions calculating the core-core derivative contributions up to the corresponding derivative order.

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

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

template<Utils::Derivative O>
void	addRepulsionDerivativesImpl (DerivativeContainerType< O > &derivatives) const

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)

Detailed Description

This class sums up the core-core repulsion energies and the corresponding derivatives with respect to the nuclear cartesian coordinate between all pairs of cores. It inherits from Utils::RepulsionCalculator in order for it to work with the LCAO/ScfMethod polymorphic system.

Member Function Documentation

void Scine::Sparrow::nddo::PM6RepulsionEnergy::calculateRepulsion ( Utils::DerivativeOrder order )

override

Starts the calculation of the core-core repulsion up to the.

Parameters

order derivative order.

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

src/Sparrow/Sparrow/Implementations/Nddo/Pm6/PM6RepulsionEnergy.h
src/Sparrow/Sparrow/Implementations/Nddo/Pm6/PM6RepulsionEnergy.cpp

Public Types

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation