Class Scine::Sparrow::nddo::PM6RepulsionEnergy¶
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class
PM6RepulsionEnergy
: public RepulsionCalculator¶ This class sums up the core-core repulsion energies and the corresponding derivatives with respect to the nuclear cartesian coordinate between all pairs of cores.
It inherits from Utils::RepulsionCalculator in order for it to work with the LCAO/SCFMethod polymorphic system.
Public Functions
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PM6RepulsionEnergy
(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const ElementParameters &elementParameters, const ElementPairParameters &pairParameters)¶ Constructor.
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~PM6RepulsionEnergy
()¶ Overrides virtual base class desctructor with default implementation.
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void
initialize
()¶ Initializes the core-core repulsion pairs.
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void
calculateRepulsion
(Utils::derivOrder order)¶ Starts the calculation of the core-core repulsion up to the.
- Parameters
order
: derivative order.
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double
getRepulsionEnergy
() const¶ Sums up all the single core-core contributions to return the overall core-core repulsion energy.
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void
addRepulsionDerivatives
(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const¶ Functions calculating the core-core derivative contributions up to the corresponding derivative order.
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