File DFTBDipoleMomentCalculator.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
-
namespace
Scine -
namespace
Sparrow -
template<class
DFTBMethod>
classDFTBDipoleMomentCalculator: public Scine::Sparrow::DipoleMomentCalculator - #include <DFTBDipoleMomentCalculator.h>
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
-
DFTBDipoleMomentCalculator(const DFTBMethod &method)¶
-
~DFTBDipoleMomentCalculator()¶
-
Eigen::RowVector3d
calculate() const Calculates the dipole with a Mulliken population analysis.
Private Members
-
const DFTBMethod &
method_¶
-
template<class
-
namespace