Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::SDFTB Class Reference
Collaboration diagram for Scine::Sparrow::dftb::SDFTB:
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Public Member Functions

 SDFTB (const Utils::ElementTypeCollection &elements, const std::vector< std::unique_ptr< SKAtom >> &atomicParameters)
 
void spinPopulationAnalysis (const Eigen::MatrixXd &densityMatrixUp, const Eigen::MatrixXd &densityMatrixDn, const Eigen::MatrixXd &overlapMatrix)
 
void initialize (int nAtoms, int nAOs, Utils::AtomsOrbitalsIndexes indexes)
 
void calculateSpinContribution ()
 
void constructSpinHamiltonians (Utils::SpinAdaptedMatrix &H, const Eigen::MatrixXd &overlap) const
 
double spinEnergyContribution () const
 
template<Utils::Derivative O>
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< O > &derivativesContainer, const Utils::MatrixWithDerivatives &overlapDeriv, const Eigen::MatrixXd &pUp, const Eigen::MatrixXd &pDn) const
 
template<Utils::Derivative O>
void addDerivatives (DerivativeContainerType< O > &derivativesContainer, const Utils::MatrixWithDerivatives &overlapDeriv, const Eigen::MatrixXd &pUp, const Eigen::MatrixXd &pDn) const
 
The documentation for this class was generated from the following files: