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.
This function adds an additive electronic contribution to the Hamiltonian that will be evaluated each SCF iteration.
This function adds an additive electronic contribution to the Hamiltonian that will be evaluated once per single-point calculation.
-
virtual void