Scine::Sparrow  3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::SKPair Class Reference
Collaboration diagram for Scine::Sparrow::dftb::SKPair:
Collaboration graph

Classes

struct  GammaDerivativeTerms
 
struct  GammaTerms
 

Public Member Functions

 SKPair (SKAtom *atomicParameters1, SKAtom *atomicParameters2, SkfData data)
 
void complete (SKPair *p)
 
template<Utils::DerivativeOrder O>
int getHS (double dist, InterpolationValues< O > &val) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		getRepulsion (double const &r) const
 
const GammaTerms & getGammaTerms () const
 
const GammaDerivativeTerms & getGammaDerTerms () const
 
void precalculateGammaTerms ()
 
int getNIntegrals () const
 
const dftb::RepulsionParameters & getRepulsionParameters () const
 
template<Utils::DerivativeOrder O>
Value1DType< O > getRepulsion (double const &r) const
 
The documentation for this class was generated from the following files: