SecondOrderFock.h File Reference

#include "DFTBCommon.h"
#include "ScfFock.h"
#include <Utils/DataStructures/MatrixWithDerivatives.h>
#include <Utils/Typenames.h>
#include <Eigen/Core>

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Classes
class	Scine::Sparrow::dftb::SecondOrderFock
	Implementation of FockMatrixCalculator for DFTB2, the SCC-DFTB. It calculates the electronic contributions to the energy and their derivatives with respect to the nuclear cartesian coordinates. 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.