Class Scine::Sparrow::AtomPairDipole¶
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class
AtomPairDipole
¶ Class responsible for calculating a block of the dipole matrix.
Public Static Functions
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static void
fillAtomPairDipoleBlock
(Utils::DipoleMatrix &dipoleMatrix, int startOfAtomA, int startOfAtomB, const IntegralMethod &method, const Utils::AtomicGTOs >osA, const Utils::AtomicGTOs >osB, 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.
- 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.
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static void