TransitionChargesCalculator.h File Reference

#include <Sparrow/Implementations/TimeDependent/TimeDependentUtils.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/SpinAdaptedMatrix.h>
#include <Utils/Typenames.h>
#include <Eigen/Core>
#include <map>
#include <vector>

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Classes
class	Scine::Sparrow::InvalidOccupationException
class	Scine::Sparrow::SpinPolarizedTransitionChargesNotImplementedException
class	Scine::Sparrow::SpinPolarizedOrbitalsNotAvailableException
class	Scine::Sparrow::TransitionChargesCalculator

Typedefs
using	Scine::Sparrow::AtomAndOrbitalShellIndex = std::pair< int, AngularMomentum >
	Index composed by a <AtomIndex, AngularMomentum> pair.
template<Utils::Reference restrictedness>
using	Scine::Sparrow::TransitionChargesContainer = Utils::SpinAdaptedContainer< restrictedness, std::map< AtomAndOrbitalShellIndex, Eigen::VectorXd >>

Enumerations
enum	AngularMomentum { None, S, P, D }
	Enum Class to store the transition charge matrices.

Functions
template<>
Eigen::MatrixXd	Scine::Sparrow::TransitionChargesCalculator::calculateAtomicTransitionChargeMatrices< Utils::Reference::Restricted > (const Utils::LcaoUtils::ElectronicOccupation &occupation) const
template<>
Eigen::MatrixXd	Scine::Sparrow::TransitionChargesCalculator::calculateAtomicTransitionChargeMatrices< Utils::Reference::Unrestricted > (const Utils::LcaoUtils::ElectronicOccupation &occupation) 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.