Class Scine::Sparrow::nddo::GTOOverlapMatrixBlock

template<Utils::derivOrder O>
class GTOOverlapMatrixBlock

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

GTOOverlapMatrixBlock()

Constructor initializing the angular momenta and indices of the orbitals used for the calculation.

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.