OverlapMatrix.h File Reference

#include "AtomPairOverlap.h"
#include <Utils/DataStructures/MatrixWithDerivatives.h>
#include <Utils/Scf/MethodInterfaces/OverlapCalculator.h>
#include <Utils/Typenames.h>

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Classes
class	Scine::Sparrow::nddo::OverlapMatrix
	This class computes the whole overlap matrix and returns it in lower diagonal form. The basis function overlap, as well as its first and second order derivatives with respect to the nuclear cartesian coordinates is calculated. It inherits from OverlapCalculator in order to make this class compatible with its polymorphic useage. More...

Detailed Description

Copyright

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