Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::PM6PairwiseRepulsion Class Reference

#include <PM6PairwiseRepulsion.h>

Collaboration diagram for Scine::Sparrow::nddo::PM6PairwiseRepulsion:
Collaboration graph

Public Member Functions

 PM6PairwiseRepulsion (const AtomicParameters &A, const AtomicParameters &B, const PM6DiatomicParameters &AB)
 
void calculate (const Eigen::Vector3d &R, Utils::DerivativeOrder order)
 
double getRepulsionEnergy () const
 
Eigen::RowVector3d getRepulsionGradient () const
 
Utils::AutomaticDifferentiation::Second3D getRepulsionHessian () const
 
template<Utils::Derivative O>
Utils::AutomaticDifferentiation::DerivativeType
< O > 		getDerivative () const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		calculateRepulsion (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		baseTerm (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		additionalTerm (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		gaussianRepulsionTerm (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		gaussianRepulsion (const AtomicParameters &P, double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		parenthesisValue (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		standardParenthesis (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		NHOHParenthesis (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		CCParenthesis (double R) const
 
template<Utils::DerivativeOrder O>
Utils::AutomaticDifferentiation::Value1DType
< O > 		SiOParenthesis (double R) const
 

Detailed Description

This class calculates the core-core repulsion between two atoms.

The documentation for this class was generated from the following files: