Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::PairwiseRepulsion Class Reference
Collaboration diagram for Scine::Sparrow::dftb::PairwiseRepulsion:
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Public Member Functions

 PairwiseRepulsion (const RepulsionParameters &repulsionPars)
 
void calculate (const Eigen::Ref< Eigen::Vector3d > &R, Utils::DerivativeOrder order)
 
double getRepulsionEnergy () const
 
template<Utils::Derivative O>
Utils::AutomaticDifferentiation::DerivativeType
< O > 		getDerivative () const
 
template<Utils::DerivativeOrder O>
Value1DType< O > calculateRepulsion (double r) const
 
The documentation for this class was generated from the following files: