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

This is the complete list of members for Scine::Sparrow::nddo::PM6PairwiseRepulsion, including all inherited members.

additionalTerm(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
baseTerm(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
calculate(const Eigen::Vector3d &R, Utils::DerivativeOrder order) (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
calculateRepulsion(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
CCParenthesis(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
gaussianRepulsion(const AtomicParameters &P, double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
gaussianRepulsionTerm(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
getDerivative() const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
getRepulsionEnergy() const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsioninline
getRepulsionGradient() const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsioninline
getRepulsionHessian() const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsioninline
NHOHParenthesis(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
parenthesisValue(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
PM6PairwiseRepulsion(const AtomicParameters &A, const AtomicParameters &B, const PM6DiatomicParameters &AB) (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
SiOParenthesis(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion
standardParenthesis(double R) const (defined in Scine::Sparrow::nddo::PM6PairwiseRepulsion)Scine::Sparrow::nddo::PM6PairwiseRepulsion