This class contains the infos needed to perform a TD-DFTB calculation. This way excited states properties can be calculated in a LR-TD approach. The data are given by reference to prevent useless copies. Right now the data needed to perform TD-SCC-DFTB are present. In order to implement TD-DFTB3 other data might be needed. More...

#include <TDDFTBData.h>

Inheritance diagram for Scine::Sparrow::TDDFTBData:

Collaboration diagram for Scine::Sparrow::TDDFTBData:

Public Member Functions
	TDDFTBData (const Utils::MolecularOrbitals &MOs, const Utils::SingleParticleEnergies &orbitalEnergies, Utils::AtomsOrbitalsIndexes aoIndex, const Utils::ElementTypeCollection &elements, const Utils::LcaoUtils::ElectronicOccupation &occupation, const Eigen::MatrixXd &overlapMatrix, const Eigen::MatrixXd &gMatrix, std::shared_ptr< Eigen::VectorXd > spinConstantVector)

Public Member Functions inherited from Scine::Sparrow::LinearResponseData
	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)

Static Public Member Functions
template<class DFTBMethod >
static TDDFTBData	constructTDDFTBDataFromDFTBMethod (const DFTBMethod &method)

Public Attributes
std::shared_ptr< Eigen::MatrixXd >	gammaMatrix
	Gamma parameters size: nAtoms x nAtoms.

std::shared_ptr< Eigen::VectorXd >	spinConstants
	Magnetic Hubbard parameters (spin constants) size: nAtoms.

Public Attributes inherited from Scine::Sparrow::LinearResponseData
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 TD-DFTB calculation. This way excited states properties can be calculated in a LR-TD approach. The data are given by reference to prevent useless copies. Right now the data needed to perform TD-SCC-DFTB are present. In order to implement TD-DFTB3 other data might be needed.

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

src/Sparrow/Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/TDDFTBData.h

Public Member Functions

Static Public Member Functions

Public Attributes

Detailed Description