Class Scine::Sparrow::dftb::ZeroOrderMatricesCalculator

class ZeroOrderMatricesCalculator

This class calculates the matrices resulting from the zeroth order expansion of the DFT energy for the DFTB methods.

Public Functions

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.

void constructH0S(Utils::derivOrder order)

Calculate the remaining parts of the Hamiltonian and overlap matrices.

void initializeFockCalculator()

Correspond to functions from ElectronicContributionCalculator Some of these functions do nothing to avoid double initialization (also called for the overlap)