Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::TDDFTBSigmaVectorEvaluator< restrictedness > Class Template Referencefinal
Inheritance diagram for Scine::Sparrow::TDDFTBSigmaVectorEvaluator< restrictedness >:
Inheritance graph
Collaboration diagram for Scine::Sparrow::TDDFTBSigmaVectorEvaluator< restrictedness >:
Collaboration graph

Public Member Functions

 TDDFTBSigmaVectorEvaluator (std::shared_ptr< Eigen::MatrixXd > gammaMatrix, std::shared_ptr< Eigen::VectorXd > spinConstants, const OrderedInput< restrictedness > &orderedInput, Utils::SpinTransition spinBlock=Utils::SpinTransition::Singlet, TDDFTBType type=TDDFTBType::TDDFTB)
 Constructor taking a OrderedInput<restrictedness> object. More...
 
auto evaluate (const Eigen::MatrixXd &guessVectors) const -> const Eigen::MatrixXd &final
 Calculates one sigma vector per input guess vector. More...
 

Constructor & Destructor Documentation

template<Utils::Reference restrictedness>
Scine::Sparrow::TDDFTBSigmaVectorEvaluator< restrictedness >::TDDFTBSigmaVectorEvaluator ( std::shared_ptr< Eigen::MatrixXd >  gammaMatrix,
std::shared_ptr< Eigen::VectorXd >  spinConstants,
const OrderedInput< restrictedness > &  orderedInput,
Utils::SpinTransition  spinBlock = Utils::SpinTransition::Singlet,
TDDFTBType  type = TDDFTBType::TDDFTB 
)

Constructor taking a OrderedInput<restrictedness> object.

This object contains all the relevant matrices defined by the basis in the increasing energy order.

Member Function Documentation

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

Calculates one sigma vector per input guess vector.

Parameters
guessVectorsThe guess vectors in the iterative calculation.
Precondition
TDDFTBData are not empty.
Gamma matrix and Spin Constants dimensions match number of atoms.
The documentation for this class was generated from the following files: