Class Scine::Sparrow::GTODipoleMatrixBlock¶
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class
GTODipoleMatrixBlock
¶ Class responsible for calculating a block of the dipole matrix in GTO ao basis.
The basis must be one of the STO-nG type.
Public Functions
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GTODipoleMatrixBlock
()¶ Constructor.
It initializes the angular momenta and the orbital AO indices.
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void
setIntegralMethod
(IntegralMethod method)¶ Sets the integral method to either Obara-Saika or analytical.
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void
initialize
(const Eigen::RowVector3d &Ra, const Eigen::RowVector3d &Rb, const Eigen::RowVector3d &dipoleEvaluationCoordinate, double expA, double expB, const Utils::GTOExpansion >oA, const Utils::GTOExpansion >oB)¶ Initializes the data structures used throughout the calculation.
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std::array<Eigen::MatrixXd, 3>
createSTOBlock
(const Utils::GTOExpansion >oA, const Utils::GTOExpansion >oB, const Eigen::RowVector3d &Ra, const Eigen::RowVector3d &Rb, const Eigen::Vector3d &Rab, const Eigen::Vector3d &dipoleEvaluationCoordinate)¶ Calculates a block of the dipole matrix.
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