SDFTB.cpp File Reference

#include "SDFTB.h"
#include "DFTBCommon.h"
#include "SKAtom.h"
#include <Utils/DataStructures/MatrixWithDerivatives.h>
#include <Utils/DataStructures/SpinAdaptedMatrix.h>
#include <Utils/Geometry/ElementInfo.h>
#include <Utils/Math/AutomaticDifferentiation/MethodsHelpers.h>
#include <Utils/Math/AutomaticDifferentiation/TypeDefinitions.h>
#include <utility>

Include dependency graph for SDFTB.cpp:

Functions
template void	Scine::Sparrow::dftb::SDFTB::addDerivatives< Utils::Derivative::First > (DerivativeContainerType< Utils::Derivative::First > &, const Utils::MatrixWithDerivatives &, const Eigen::MatrixXd &, const Eigen::MatrixXd &) const
template void	Scine::Sparrow::dftb::SDFTB::addDerivatives< Utils::Derivative::SecondAtomic > (DerivativeContainerType< Utils::Derivative::SecondAtomic > &, const Utils::MatrixWithDerivatives &, const Eigen::MatrixXd &, const Eigen::MatrixXd &) const
template void	Scine::Sparrow::dftb::SDFTB::addDerivatives< Utils::Derivative::SecondFull > (DerivativeContainerType< Utils::Derivative::SecondFull > &, const Utils::MatrixWithDerivatives &, const Eigen::MatrixXd &, const Eigen::MatrixXd &) const

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.