LinearResponseData.h File Reference

#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/MolecularOrbitals.h>
#include <Utils/DataStructures/SingleParticleEnergies.h>
#include <Utils/Scf/LcaoUtils/ElectronicOccupation.h>
#include <Utils/Typenames.h>
#include <map>
#include <memory>
#include <vector>

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Classes
struct	Scine::Sparrow::LinearResponseData
	This class contains the infos needed to perform a linear response calculation. This way excited states properties can be calculated in a LR-TD approach. It serves as a common base class for TD-DFTB and CIS data. The data are given by reference to prevent useless copies. 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.