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...

#include <LinearResponseData.h>

Inheritance diagram for Scine::Sparrow::LinearResponseData:

Collaboration diagram for Scine::Sparrow::LinearResponseData:

Public Member Functions
	LinearResponseData (const Utils::MolecularOrbitals &MOs, const Utils::SingleParticleEnergies &orbitalEnergies, Utils::AtomsOrbitalsIndexes aoIndex, const Utils::ElementTypeCollection &elements, const Utils::LcaoUtils::ElectronicOccupation &occupation, const Eigen::MatrixXd &overlapMatrix)

Public Attributes
const Utils::MolecularOrbitals &	molecularOrbitals

const Utils::SingleParticleEnergies &	MOEnergies

const Utils::AtomsOrbitalsIndexes	AOInfo

const Utils::ElementTypeCollection &	elements

const Eigen::MatrixXd &	overlapMatrix

const Utils::LcaoUtils::ElectronicOccupation &	occupation

Detailed Description

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.

The documentation for this struct was generated from the following file:

src/Sparrow/Sparrow/Implementations/TimeDependent/LinearResponseData.h

Public Member Functions

Public Attributes

Detailed Description