Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::CISSigmaVectorEvaluator< restrictedness > Class Template Referencefinal
Inheritance diagram for Scine::Sparrow::CISSigmaVectorEvaluator< restrictedness >:
Inheritance graph
Collaboration diagram for Scine::Sparrow::CISSigmaVectorEvaluator< restrictedness >:
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Public Member Functions

 CISSigmaVectorEvaluator (CISData cisData, const ExcitedStatesParam &excitedStatesParam, const Utils::SpinAdaptedContainer< restrictedness, Eigen::VectorXd > &energyDifferenceVector, const std::vector< std::multimap< double, int, std::greater< double >>> &integralsThresholds, std::vector< int > orderMap, Utils::SpinTransition spinBlock=Utils::SpinTransition::Singlet)
 Constructor: sets the cisData_ variable and calculates the energy difference-vector generation in the TimeDependentUtils class. More...
 
 ~CISSigmaVectorEvaluator () final
 Destructor.
 
const Eigen::MatrixXd & evaluate (const Eigen::MatrixXd &guessVectors) const final
 Evaluates the sigma vectors in a loop over all new guess vectors and inserts them in the currentSigmaMatrix_ variable (specified for both references). More...
 
template<>
const Eigen::MatrixXd & evaluate (const Eigen::MatrixXd &guessVectors) const
 
template<>
const Eigen::MatrixXd & evaluate (const Eigen::MatrixXd &guessVectors) const
 

Constructor & Destructor Documentation

template<Utils::Reference restrictedness>
Scine::Sparrow::CISSigmaVectorEvaluator< restrictedness >::CISSigmaVectorEvaluator ( CISData  cisData,
const ExcitedStatesParam &  excitedStatesParam,
const Utils::SpinAdaptedContainer< restrictedness, Eigen::VectorXd > &  energyDifferenceVector,
const std::vector< std::multimap< double, int, std::greater< double >>> &  integralsThresholds,
std::vector< int >  orderMap,
Utils::SpinTransition  spinBlock = Utils::SpinTransition::Singlet 
)
explicit

Constructor: sets the cisData_ variable and calculates the energy difference-vector generation in the TimeDependentUtils class.

Parameters
cisData

Member Function Documentation

template<Utils::Reference restrictedness>
const Eigen::MatrixXd& Scine::Sparrow::CISSigmaVectorEvaluator< restrictedness >::evaluate ( const Eigen::MatrixXd &  guessVectors) const
final

Evaluates the sigma vectors in a loop over all new guess vectors and inserts them in the currentSigmaMatrix_ variable (specified for both references).

Parameters
guessVectors
Returns
The documentation for this class was generated from the following files: