Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::AM1PairwiseRepulsion Member List

This is the complete list of members for Scine::Sparrow::nddo::AM1PairwiseRepulsion, including all inherited members.

AM1PairwiseRepulsion(const AtomicParameters &A, const AtomicParameters &B) (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
baseTerm(double R) const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
calculate(const Eigen::Ref< Eigen::Vector3d > &R, Utils::DerivativeOrder order) (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
calculateRepulsion(double R) const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
gaussianRepulsion(const AtomicParameters &P, double R) const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
gaussianRepulsionTerm(double R) const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
getDerivative() const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
getRepulsionEnergy() const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsioninline
getRepulsionGradient() const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsioninline
getRepulsionHessian() const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsioninline
parenthesisValue(double R) const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion
standardParenthesis(double R) const (defined in Scine::Sparrow::nddo::AM1PairwiseRepulsion)Scine::Sparrow::nddo::AM1PairwiseRepulsion