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

Public Member Functions

 TDDFTBEigenvalueSolver (const Utils::Settings &settings, std::shared_ptr< Eigen::MatrixXd > gammaMatrix, std::shared_ptr< Eigen::VectorXd > spinConstants, const OrderedInput< restrictedness > &orderedInput, std::shared_ptr< Utils::DipoleMatrix > dipoleMatrixMO, Core::Log &log)
 
auto solve (int numberOfEnergyLevels, int initialSubspaceDimension, Utils::SpinTransition spinBlock=Utils::SpinTransition::Singlet) -> Utils::ElectronicTransitionResult
 Solves the first roots of the TDDFTB Matrix without any pruning. More...
 
auto solveDftb0 (int numberOfRoots) const -> Utils::ElectronicTransitionResult
 
void setGuess (std::shared_ptr< LinearResponseCalculator::GuessSpecifier > guess)
 

Member Function Documentation

template<Utils::Reference restrictedness>
Utils::ElectronicTransitionResult Scine::Sparrow::TDDFTBEigenvalueSolver< restrictedness >::solve ( int  numberOfEnergyLevels,
int  initialSubspaceDimension,
Utils::SpinTransition  spinBlock = Utils::SpinTransition::Singlet 
) -> Utils::ElectronicTransitionResult

Solves the first roots of the TDDFTB Matrix without any pruning.

Parameters
numberOfEnergyLevelsThe desired amount of energy levels to compute. If equal to 0 then all the energy levels are calculated.
Returns
A pair of a Eigen::VectorXd containing the eigenvalues and a correspondingly sorted Eigen::MatrixXd containing the eigenvectors. This function calculates the first roots of the TDDFTB matrix
The documentation for this class was generated from the following files: