Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod > Class Template Reference

Class resposible for the calculation of the dipole in the NDDO methods. It must be able to calculate the dipole both with the NDDO approximation and with the use of the dipole matrix. More...

#include <NDDODipoleMomentCalculator.h>

Inheritance diagram for Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >:

Collaboration diagram for Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >:

Public Member Functions
Eigen::RowVector3d	calculate () const final
	Calculates the molecular electrical dipole moment. More...
void	useNDDOApproximation (bool useNDDOApprox)
	Sets wether to use the NDDO dipole approximation or calculate the dipole from the dipole matrix. More...

Static Public Member Functions
static std::unique_ptr < NDDODipoleMomentCalculator < NDDOMethod > >	create (NDDOMethod &method, DipoleMatrixCalculator &dipoleMatrixCalculator)
	Factory method for the NDDODipoleMomentCalculator class. More...

Detailed Description

template<class NDDOMethod>
class Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >

Class resposible for the calculation of the dipole in the NDDO methods. It must be able to calculate the dipole both with the NDDO approximation and with the use of the dipole matrix.

Template Parameters

NDDOMethod

An NDDO method, must derive from Utils::ScfMethod and must have the method getInitializer. getInitializer must return a valid NDDOInitializer instance.

Member Function Documentation

template<class NDDOMethod >

Eigen::RowVector3d Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >::calculate ( ) const

finalvirtual

Calculates the molecular electrical dipole moment.

Returns

An Eigen::Vector3d containing the dipole moment components in atomic units.

Implements Scine::Sparrow::DipoleMomentCalculator.

template<class NDDOMethod>

std::unique_ptr< NDDODipoleMomentCalculator< NDDOMethod > > Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >::create ( NDDOMethod &  method, DipoleMatrixCalculator &  dipoleMatrixCalculator  )

static

Factory method for the NDDODipoleMomentCalculator class.

Parameters

method	An NDDO method, i.e. PM6Method, MNDOMethod, AM1Method,...
dipoleMatrixCalculator	An instance to the class calculating the dipole matrix.

Returns

An unique pointer to an instance of NDDODipoleMomentCalculator<NDDOMethod>

template<class NDDOMethod >

void Scine::Sparrow::NDDODipoleMomentCalculator< NDDOMethod >::useNDDOApproximation

(

bool

useNDDOApprox

)

Sets wether to use the NDDO dipole approximation or calculate the dipole from the dipole matrix.

Parameters

useNDDOApprox

The flag present in the method wrapper settings.

---

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

• src/Sparrow/Sparrow/Implementations/Nddo/Utils/DipoleUtils/NDDODipoleMomentCalculator.h
• src/Sparrow/Sparrow/Implementations/Nddo/Utils/DipoleUtils/NDDODipoleMomentCalculator.cpp