Class Scine::Sparrow::nddo::GTOOverlapMatrixBlock¶
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template<Utils::derivOrder
O
>
classGTOOverlapMatrixBlock
¶ This class calculates the overlap matrix block and its derivatives for two groups of orbitals on different atoms, each group of which shares the same angular momentum.
F.i. s-s, s-p, p-d, d-d, … according to the Obara-Saika method.
Public Functions
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GTOOverlapMatrixBlock
()¶ Constructor initializing the angular momenta and indices of the orbitals used for the calculation.
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Eigen::Matrix<Value3D, Eigen::Dynamic, Eigen::Dynamic>
getMatrixBlock
(const Utils::GtoExpansion &gA, const Utils::GtoExpansion &gB, const Eigen::Vector3d &Rab)¶ Getter for the matrix block calculated.
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