ThirdOrderFock.h File Reference

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

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Classes
class	Scine::Sparrow::dftb::ThirdOrderFock
	Implementation of FockMatrixCalculator for DFTB3. 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.