GTOOverlapMatrixBlock.h File Reference

#include <Utils/Math/AutomaticDifferentiation/AutomaticDifferentiationHelpers.h>
#include <Eigen/Core>

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Classes
struct	Scine::Sparrow::nddo::AngularMomentum
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. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.
See LICENSE.txt for details.