ZeroOrderMatricesCalculator.h File Reference

#include "DFTBCommon.h"
#include <Utils/DataStructures/MatrixWithDerivatives.h>
#include <Utils/Math/AutomaticDifferentiation/MethodsTypesHelper.h>
#include <Eigen/Core>

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Classes
class	Scine::Sparrow::dftb::ZeroOrderMatricesCalculator
	This class calculates the matrices resulting from the zeroth order expansion of the DFT energy for the DFTB methods. 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.