Scine::Sparrow::nddo::GTOOverlapMatrixBlock< O > Class Template Reference

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. More...

#include <GTOOverlapMatrixBlock.h>

Inheritance diagram for Scine::Sparrow::nddo::GTOOverlapMatrixBlock< O >:

Collaboration diagram for Scine::Sparrow::nddo::GTOOverlapMatrixBlock< O >:

Public Types
using	Value3D = Utils::AutomaticDifferentiation::Value3DType< O >
using	Value1D = Utils::AutomaticDifferentiation::Value1DType< O >

Public Member 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.

Detailed Description

template<Utils::DerivativeOrder O>
class Scine::Sparrow::nddo::GTOOverlapMatrixBlock< O >

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.

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

• src/Sparrow/Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/GTOOverlapMatrixBlock.h
• src/Sparrow/Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/GTOOverlapMatrixBlock.cpp