Class Scine::Utils::RepulsionCalculator¶
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class
RepulsionCalculator
¶ Class representing a repulsion calculator between (classical) nuclei.
Unnamed Group
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virtual void
addRepulsionDerivatives
(AutomaticDifferentiation::DerivativeContainerType<derivativeType::first> &derivatives) const¶ Method to collect the energy derivatives contributions stored in the PairwiseCoreRepulsion classes.
Public Functions
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virtual void
initialize
()¶ Initializes a vector containing the classes computing the pairwise interactions between cores.
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virtual void
calculateRepulsion
(derivOrder order)¶ Method to calculate the pairwise core-core repulsion.
This functions dispatches the call to the right PairwiseCoreRepulsion class computing the interaction between two cores up to the derivative order specified.
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virtual double
getRepulsionEnergy
() const¶ Method to collect the energy contributions stored in the PairwiseCoreRepulsion classes.
Protected Functions
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template<derivOrder
order
>
AutomaticDifferentiation::Value1DType<order>calculatePairwiseCoreRepulsion
(double distance, double repulsionConstant)¶ Use AutomaticDifferentiation to get the right values for the energy derivatives.
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virtual void