Class Scine::Utils::ElectronicContributionCalculator

class ElectronicContributionCalculator

Interface for the computation of the Fock matrix. TODO: Separate for non-SCF and SCF specializations?

Public Functions

virtual void initialize() = 0

Reinitialize after a change in the elements.

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

This function will be called only once per single-point calculation.

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

This function will be called once per SCF iteration.

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

This function will be called after the last iteration has run.