This class contains smart pointers to two-center two-electron matrices for different atoms. More...

Collaboration diagram for Scine::Sparrow::nddo::TwoCenterIntegralContainer:

Public Types
using	integralMatrix_t = std::shared_ptr< multipole::Global2c2eMatrix >

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

Public Member Functions
	TwoCenterIntegralContainer (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const ElementParameters &ep)
	constructor, give a reference to the positions, to the elements and to the element paramters, where the atomic orbital composition is. More...

void	initialize ()
	Initializes the Global2c2eMatrix for each atom pair. Their size depend on the element pair in question.

void	update (Utils::DerivativeOrder order)
	Updated the Global2c2eMatrix for each atom pair. More...

void	set (unsigned int a, unsigned int b, integralMatrix_t mat)
	sets a Global2c2eMatrix to correspond to a certain atom pair. More...

integralMatrix_t	get (unsigned int a, unsigned int b) const
	Getter for the ERIs corresponding to an atom pair. More...

Detailed Description

This class contains smart pointers to two-center two-electron matrices for different atoms.

This class stores for each atom pair a shared pointer to a Global2c2eMatrix, containing the ERIs between the two centers.

Constructor & Destructor Documentation

Scine::Sparrow::nddo::TwoCenterIntegralContainer::TwoCenterIntegralContainer	(	const Utils::ElementTypeCollection &	elements,
		const Utils::PositionCollection &	positions,
		const ElementParameters &	ep
	)

constructor, give a reference to the positions, to the elements and to the element paramters, where the atomic orbital composition is.

Parameters

elements	vector specifying the elements of the molecule.
positions	vector of the position in cartesian coordinates of the nuclei.
ep	parameters of the elements. Contain, for istance, the AO composition of each element.

integralMatrix_t Scine::Sparrow::nddo::TwoCenterIntegralContainer::get	(	unsigned int	a,
		unsigned int	b
	)		const

inline

Getter for the ERIs corresponding to an atom pair.

Parameters

a	index of the first atom. Must be smaller than b.
b	index of the second atom. Must be bigger than a.

Returns: a std::shared_ptr<Global2c2eMatrix> containing the ERIs corresponding to the atom pair.

void Scine::Sparrow::nddo::TwoCenterIntegralContainer::set	(	unsigned int	a,
		unsigned int	b,
		integralMatrix_t	mat
	)

inline

sets a Global2c2eMatrix to correspond to a certain atom pair.

Parameters

a	index of the first atom.
b	index of the second atom.
mat	std::shared_ptr<multipole::Global2c2eMatrix> containing the ERIs corresponding to the atom pair.

void Scine::Sparrow::nddo::TwoCenterIntegralContainer::update ( Utils::DerivativeOrder order )

Updated the Global2c2eMatrix for each atom pair.

Parameters

order specify up to which derivative the integral has to be calculated.

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

src/Sparrow/Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/TwoCenterIntegralContainer.h
src/Sparrow/Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/TwoCenterIntegralContainer.cpp