Class Scine::Utils::RepulsionCalculator

class RepulsionCalculator

Interface for the calculation of the repulsion energy of LCAO methods.

Public Functions

virtual void initialize() = 0

Reinitialize after a change in the elements.

virtual void calculateRepulsion(Utils::derivOrder order) = 0

Calculate the repulsion.

virtual double getRepulsionEnergy() const = 0

Get the energy and derivatives.