Scine::Sparrow::DFTBDipoleMomentCalculator< DFTBMethod > Class Template Reference

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. More...

#include <DFTBDipoleMomentCalculator.h>

Inheritance diagram for Scine::Sparrow::DFTBDipoleMomentCalculator< DFTBMethod >:

Collaboration diagram for Scine::Sparrow::DFTBDipoleMomentCalculator< DFTBMethod >:

Public Member Functions
	DFTBDipoleMomentCalculator (const DFTBMethod &method)
Eigen::RowVector3d	calculate () const final
	Calculates the dipole with a Mulliken population analysis.

Detailed Description

template<class DFTBMethod>
class Scine::Sparrow::DFTBDipoleMomentCalculator< DFTBMethod >

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.

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The documentation for this class was generated from the following files:

• src/Sparrow/Sparrow/Implementations/Dftb/Utils/DipoleUtils/DFTBDipoleMomentCalculator.h
• src/Sparrow/Sparrow/Implementations/Dftb/Utils/DipoleUtils/DFTBDipoleMomentCalculator.cpp