Class Scine::Utils::ElectronicContributionCalculator¶
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class
ElectronicContributionCalculator
¶ Interface for the computation of the Fock matrix. TODO: Separate for non-SCF and SCF specializations?
Public Functions
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virtual void
initialize
() = 0¶ Reinitialize after a change in the elements.
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virtual void
calculateDensityIndependentPart
(Utils::derivOrder order) = 0¶ This function will be called only once per single-point calculation.
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virtual void
calculateDensityDependentPart
(Utils::derivOrder order) = 0¶ This function will be called once per SCF iteration.
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virtual void
finalize
(Utils::derivOrder order) = 0¶ This function will be called after the last iteration has run.
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virtual void