File DipoleMomentCalculator.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

class DipoleMomentCalculator

#include <DipoleMomentCalculator.h>

Interface for the calculation of the electrical dipole moment in a semiempirical method.

Subclassed by Scine::Sparrow::DFTBDipoleMomentCalculator< DFTBMethod >, Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >

Public Functions

virtual Eigen::RowVector3d calculate() const = 0

virtual ~DipoleMomentCalculator()