Class Scine::Sparrow::DFTBDipoleMomentCalculator¶

template<class DFTBMethod> class DFTBDipoleMomentCalculator : public Scine::Sparrow::DipoleMomentCalculator ¶

This class calculates the electrical dipole moment for the DFTB methods.

Right now it calculates the dipole through a Mulliken population analysis. New methods can then be implemented if deemed necessary. In particular, with this approximation transition dipoles from orbitals on the same atom can be vastly underestimated, which is of importance for TD-DFTB.

Template Parameters

DFTBMethod: One of the DFTB methods type, i.e. DFTB0, DFTB2, DFTB3.

Public Functions

Eigen::RowVector3d calculate() const¶: Calculates the dipole with a Mulliken population analysis.