Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::RealTimeSpectroscopy::GuessPropagator Class Reference
Collaboration diagram for Scine::Sparrow::RealTimeSpectroscopy::GuessPropagator:
Collaboration graph

Public Member Functions

auto calculateGuessAtNewPosition (const Utils::PositionCollection &newPositions) -> std::shared_ptr< LinearResponseCalculator::GuessSpecifier >
 Calculates the new guess for the excited states calculation. If no previous structures are recorded, an empty vector is returned. More...
 
void record (const LinearResponseCalculator::GuessSpecifier &excitedState)
 Saves the excited states of the previous step to be used in the extrapolation.
 
void record (const Utils::PositionCollection &positions)
 Saves the positions of the previous step to be used in the extrapolation.
 
void setDimension (int diisDimension)
 
void reset ()
 Empties the memory and resets the extrapolation.
 

Member Function Documentation

auto Scine::Sparrow::RealTimeSpectroscopy::GuessPropagator::calculateGuessAtNewPosition ( const Utils::PositionCollection &  newPositions) -> std::shared_ptr<LinearResponseCalculator::GuessSpecifier>

Calculates the new guess for the excited states calculation. If no previous structures are recorded, an empty vector is returned.

Returns
An Eigen::VectorXd containing the expansion coefficients of the previous positions. It is empty if no structures were previously recorded.
The documentation for this class was generated from the following files: