Class Scine::Sparrow::dftb::ZeroOrderMatricesCalculator¶
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class
ZeroOrderMatricesCalculator
¶ This class calculates the matrices resulting from the zeroth order expansion of the DFT energy for the DFTB methods.
Public Functions
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void
initializeH0S
()¶ Initializes the zeroth order corrected Hamiltonian and the overlap matrices.
Furthermore, the one-center blocks are already pre-calculated, as they remain constant.
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void
constructH0S
(Utils::derivOrder order)¶ Calculate the remaining parts of the Hamiltonian and overlap matrices.
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void
initializeFockCalculator
()¶ Correspond to functions from ElectronicContributionCalculator Some of these functions do nothing to avoid double initialization (also called for the overlap)
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void