Scine::Sparrow::CISData Struct Reference

This class contains the infos needed to perform a CIS calculation. This way excited states properties can be calculated in a LR-TD approach. The data are given by value (i.e. copied) to allow the calculation to work also in an interactive setting. More...

#include <CISData.h>

Inheritance diagram for Scine::Sparrow::CISData:

Collaboration diagram for Scine::Sparrow::CISData:

Public Member Functions
	CISData (const nddo::OneCenterIntegralContainer &oneCenterIntegralContainer, const nddo::TwoCenterIntegralContainer &twoCenterIntegralContainer, const Utils::MolecularOrbitals &MOs, const Utils::SingleParticleEnergies &orbitalEnergies, Utils::AtomsOrbitalsIndexes aoIndex, const Utils::ElementTypeCollection &elements, const Utils::LcaoUtils::ElectronicOccupation &occupation, const Eigen::MatrixXd &overlapMatrix)
	Constructor for an instance of the CISData struct. More...
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 NDDOMethod >
static CISData	constructCISDataFromNDDOMethod (const NDDOMethod &method)

Public Attributes
const nddo::OneCenterIntegralContainer &	oneCenterIntegrals
const nddo::TwoCenterIntegralContainer &	twoCenterIntegrals
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 CIS calculation. This way excited states properties can be calculated in a LR-TD approach. The data are given by value (i.e. copied) to allow the calculation to work also in an interactive setting.

Constructor & Destructor Documentation

Scine::Sparrow::CISData::CISData ( const nddo::OneCenterIntegralContainer &  oneCenterIntegralContainer, const nddo::TwoCenterIntegralContainer &  twoCenterIntegralContainer, const Utils::MolecularOrbitals &  MOs, const Utils::SingleParticleEnergies &  orbitalEnergies, Utils::AtomsOrbitalsIndexes  aoIndex, const Utils::ElementTypeCollection &  elements, const Utils::LcaoUtils::ElectronicOccupation &  occupation, const Eigen::MatrixXd &  overlapMatrix  )

inline

Constructor for an instance of the CISData struct.

Parameters

oneCenterIntegralContainer
twoCenterIntegralContainer
MOs
orbitalEnergies
aoIndex
elements
occupation
overlapMatrix

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

• src/Sparrow/Sparrow/Implementations/Nddo/TimeDependent/LinearResponse/CISData.h