Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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TimeDependentUtils.h File Reference
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Classes

struct  Scine::Sparrow::ExcitedStatesParam
 
class  Scine::Sparrow::TimeDependentUtils
 Class containing utility functions for excites-states calculations such as (NDDO-)CIS or TD-DFT(B).This class contains static functions to calculate occupied-virtual energy difference vectors, generate excitation labels (occ -> vir) for restricted and unrestricted reference calculations. More...
 
struct  Scine::Sparrow::detail::BetaExcitation
 

Functions

template<>
void Scine::Sparrow::TimeDependentUtils::generateEnergyDifferenceVector< Utils::Reference::Unrestricted > (const Utils::SingleParticleEnergies &energies, const Utils::LcaoUtils::ElectronicOccupation &occupation, Utils::SpinAdaptedContainer< Utils::Reference::Unrestricted, Eigen::VectorXd > &energyDifferenceVector)
 
template<>
void Scine::Sparrow::TimeDependentUtils::generateEnergyDifferenceVector< Utils::Reference::Restricted > (const Utils::SingleParticleEnergies &energies, const Utils::LcaoUtils::ElectronicOccupation &occupation, Utils::SpinAdaptedContainer< Utils::Reference::Restricted, Eigen::VectorXd > &energyDifferenceVector)
 
template<>
Utils::SpinAdaptedContainer
< Utils::Reference::Restricted,
std::vector< Utils::Excitation > > 
Scine::Sparrow::TimeDependentUtils::generateExcitations< Utils::Reference::Restricted > (const Utils::MolecularOrbitals &mos, const Utils::LcaoUtils::ElectronicOccupation &occupation)
 
template<>
Utils::SpinAdaptedContainer
< Utils::Reference::Unrestricted,
std::vector< Utils::Excitation > > 
Scine::Sparrow::TimeDependentUtils::generateExcitations< Utils::Reference::Unrestricted > (const Utils::MolecularOrbitals &mos, const Utils::LcaoUtils::ElectronicOccupation &occupation)
 
auto Scine::Sparrow::detail::occToVirLabel (int occupiedIndex, int virtualIndex) -> std::string
 
auto Scine::Sparrow::detail::occToVirLabel (int occupiedIndex, int virtualIndex, BetaExcitation isBeta) -> std::string
 
template<>
std::vector< std::string > Scine::Sparrow::TimeDependentUtils::generateExcitationsLabels< Utils::Reference::Restricted > (const Utils::SpinAdaptedContainer< Utils::Reference::Restricted, std::vector< Utils::Excitation >> &excitations)
 
template<>
std::vector< std::string > Scine::Sparrow::TimeDependentUtils::generateExcitationsLabels< Utils::Reference::Unrestricted > (const Utils::SpinAdaptedContainer< Utils::Reference::Unrestricted, std::vector< Utils::Excitation >> &excitations)
 
template<>
std::vector< int > Scine::Sparrow::TimeDependentUtils::generateEnergyOrderMap< Utils::Reference::Restricted > (const Utils::SpinAdaptedContainer< Utils::Reference::Restricted, Eigen::VectorXd > &energyDifferenceVector)
 
template<>
std::vector< int > Scine::Sparrow::TimeDependentUtils::generateEnergyOrderMap< Utils::Reference::Unrestricted > (const Utils::SpinAdaptedContainer< Utils::Reference::Unrestricted, Eigen::VectorXd > &energyDifferenceVector)
 

Detailed Description