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.
-
virtual void