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

Class responsible for the calculation of the dipole matrix. More...

#include <NDDODipoleMatrixCalculator.h>

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

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

Public Member Functions
const Utils::DipoleMatrix &	getAODipoleMatrix () const final
	Getter for the dipole matrix in AO.
Utils::DipoleMatrix	getMODipoleMatrix () const final
	Getter for the dipole matrix in MO. The dipole matrix in MO basis is transformed from the one in AO basis with every call to this function. More...
void	setAODipoleMatrix (Utils::DipoleMatrix dipoleMatrix) final
	Setter for the dipole matrix in AO basis.
void	fillDipoleMatrix (const Eigen::RowVector3d &dipoleEvaluationCoordinate) final
	Calculates the dipole matrix in AO basis. More...
void	initialize () final
	Initializes the matrices and invalidates the current dipole matrix.
void	setIntegralMethod (const IntegralMethod &IntegralMethod) final
	Sets the dipole integral calculation method. More...
bool	isValid () const final
	Return the validity status of the dipole matrix.
void	invalidate () final
	Invalidates the underlying dipole matrices and forces a new calculation.

Static Public Member Functions
static std::unique_ptr < NDDODipoleMatrixCalculator < NDDOMethod > >	create (NDDOMethod &method)

Detailed Description

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

Class responsible for the calculation 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. This class is responsible for the calculation of the dipole matrix in both atomic and molecular orbital basis. The dipole matrix in atomic orbital basis is calculated by explicitly integrating in closed form or using the highly efficient Obara-Saika scheme the dipole integral <|r|>. The dipole matrix in atomic orbital basis is then transformed in molecular orbital basis by D_{MO} = C^T * D_{AO} * C in restricted formalism, D_{MO} = C_^T * D_{AO} * C_ + C_^T * D_{AO} * C_ in unrestricted formalism.

Member Function Documentation

template<class NDDOMethod >

void Scine::Sparrow::NDDODipoleMatrixCalculator< NDDOMethod >::fillDipoleMatrix ( const Eigen::RowVector3d &  dipoleEvaluationCoordinate )

finalvirtual

Calculates the dipole matrix in AO basis.

Parameters

dipoleEvaluationCoordinate

The coordinates to consider as the origin for the dipole calculation.

Implements Scine::Sparrow::DipoleMatrixCalculator.

template<class NDDOMethod >

Utils::DipoleMatrix Scine::Sparrow::NDDODipoleMatrixCalculator< NDDOMethod >::getMODipoleMatrix ( ) const

finalvirtual

Getter for the dipole matrix in MO. The dipole matrix in MO basis is transformed from the one in AO basis with every call to this function.

Returns

The dipole matrix in MO basis.

Implements Scine::Sparrow::DipoleMatrixCalculator.

template<class NDDOMethod >

void Scine::Sparrow::NDDODipoleMatrixCalculator< NDDOMethod >::setIntegralMethod ( const IntegralMethod &  IntegralMethod )

finalvirtual

Sets the dipole integral calculation method.

Parameters

IntegralMethod

Either calculates is from the evaluation of a closed form formula, or with the Obara-Saika recursive algorithm.

Implements Scine::Sparrow::DipoleMatrixCalculator.

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

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