Class responsible for calculating a block of the dipole matrix. More...

Collaboration diagram for Scine::Sparrow::AtomPairDipole:

Static Public Member Functions
static void	fillAtomPairDipoleBlock (Utils::DipoleMatrix &dipoleMatrix, int startOfAtomA, int startOfAtomB, const IntegralMethod &method, const Utils::AtomicGtos &gtosA, const Utils::AtomicGtos &gtosB, const Eigen::RowVector3d &Ra, const Eigen::RowVector3d &Rb, const Eigen::RowVector3d &Rab, const Eigen::RowVector3d &dipoleEvaluationCoordinate)
	Calculates a block of the dipole matrix between two atoms. More...

Detailed Description

Class responsible for calculating a block of the dipole matrix.

Member Function Documentation

void Scine::Sparrow::AtomPairDipole::fillAtomPairDipoleBlock	(	Utils::DipoleMatrix &	dipoleMatrix,
		int	startOfAtomA,
		int	startOfAtomB,
		const IntegralMethod &	method,
		const Utils::AtomicGtos &	gtosA,
		const Utils::AtomicGtos &	gtosB,
		const Eigen::RowVector3d &	Ra,
		const Eigen::RowVector3d &	Rb,
		const Eigen::RowVector3d &	Rab,
		const Eigen::RowVector3d &	dipoleEvaluationCoordinate
	)

static

Calculates a block of the dipole matrix between two atoms.

Parameters

dipoleMatrix	The dipole matrix given as reference.
startOfAtomA	The index corresponding to the first atomic orbital of the atom A.
startOfAtomB	The index corresponding to the first atomic orbital of the atom B.
method	Decides which method to use for the calculation of the integrals.
gtosA	The GTO expansion on the atom A.
gtosB	The GTO expansion on the atom B.
Ra	Positions of the nucleus A.
Rb	Positions of the nucleus B.
Rab	Vectorial separation between A and B.
dipoleEvaluationCoordinate	Decides where the dipole has to be calculated from.

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