Class Scine::Sparrow::dftb::ScfFock¶
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class
ScfFock
: public ElectronicContributionCalculator¶ Implementation of FockMatrixCalculator for SCF-type DFTB methods.
Subclassed by Scine::Sparrow::dftb::SecondOrderFock, Scine::Sparrow::dftb::ThirdOrderFock
Public Functions
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.
Protected Functions
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void
addDerivatives
(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const¶ adds the derivatives for the first, second atomic and second full types.