Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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DFTBDipoleMomentCalculator.h
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1 
7 #ifndef SPARROW_DFTBDIPOLEMOMENTCALCULATOR_H
8 #define SPARROW_DFTBDIPOLEMOMENTCALCULATOR_H
9 
10 #include <Sparrow/Implementations/DipoleMomentCalculator.h>
11 #include <Utils/Typenames.h>
12 
13 namespace Scine {
14 namespace Sparrow {
15 
24 template<class DFTBMethod>
25 class DFTBDipoleMomentCalculator final : public DipoleMomentCalculator {
26  public:
27  explicit DFTBDipoleMomentCalculator(const DFTBMethod& method);
28  ~DFTBDipoleMomentCalculator() final;
32  Eigen::RowVector3d calculate() const final;
33 
34  private:
35  const DFTBMethod& method_;
36 };
37 
38 } // namespace Sparrow
39 } // namespace Scine
40 
41 #endif // SPARROW_DFTBDIPOLEMOMENTCALCULATOR_H
Scine::Sparrow::DFTBDipoleMomentCalculator
This class calculates the electrical dipole moment for the DFTB methods. Right now it calculates the ...
Definition: DFTBDipoleMomentCalculator.h:25
Scine::Sparrow::DipoleMomentCalculator
Interface for the calculation of the electrical dipole moment in a semiempirical method.
Definition: DipoleMomentCalculator.h:20
Scine::Sparrow::DFTBDipoleMomentCalculator::calculate
Eigen::RowVector3d calculate() const final
Calculates the dipole with a Mulliken population analysis.
Definition: DFTBDipoleMomentCalculator.cpp:23