Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod > Class Template Reference

Class responsible for the calculation of the dipole matrix in MO basis for DFTB methods. This class calculates the dipole matrix in MO basis according to R. Rüger, E. van Lenthe, T. Heine and L. Visscher, Tight-Binding Approximations to Time-Dependent Density Functional Theory. More...

#include <DFTBDipoleMatrixCalculator.h>

Inheritance diagram for Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >:

Collaboration diagram for Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >:

Public Member Functions
	~DFTBDipoleMatrixCalculator () final
	Virtual destructor.
	DFTBDipoleMatrixCalculator (DFTBDipoleMatrixCalculator &&)=default
const Utils::DipoleMatrix &	getAODipoleMatrix () const final
	Getter for the AO dipole matrix. Throws an exception. More...
Utils::DipoleMatrix	getMODipoleMatrix () const final
	Getter for the MO dipole matrix. Returns an rvalue.
void	setAODipoleMatrix (Utils::DipoleMatrix dipoleMatrix) final
	Setter for the AO dipole matrix. Here it throws an exception. More...
void	fillDipoleMatrix (const Eigen::RowVector3d &dipoleEvaluationCoordinate) final
	Calculates the MO dipole matrix for the DFTB methods.
void	initialize () final
	Initialize the underlying dipole matrix.
void	setIntegralMethod (const IntegralMethod &IntegralMethod) final
	This does nothing in DFTB as there is just one method currently to calculate Dipole Matrix.
void	invalidate () final
	Invalidates the underlying dipole matrices and forces a new calculation.
bool	isValid () const final
	Checks the validity of the underlying dipole matrix.

Static Public Member Functions
static std::unique_ptr < DFTBDipoleMatrixCalculator < DFTBMethod > >	create (DFTBMethod &method)
	Factory method for the DFTBDipoleMatrixCalculator. This returns a unique pointer to a DFTBDipoleMatrixCalculator class.

Detailed Description

template<class DFTBMethod>
class Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >

Class responsible for the calculation of the dipole matrix in MO basis for DFTB methods. This class calculates the dipole matrix in MO basis according to R. Rüger, E. van Lenthe, T. Heine and L. Visscher, Tight-Binding Approximations to Time-Dependent Density Functional Theory.

• a fast approach for the calculation of electronically excited states, J. Chem. Phys. 144, 184103, 2016, https://doi.org/10.1063/1.4948647

It works with the DFTBO0, DFTB2 and DFTB3 methods in restricted and unrestricted formalism.

Member Function Documentation

template<class DFTBMethod >

const Utils::DipoleMatrix & Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >::getAODipoleMatrix ( ) const

finalvirtual

Getter for the AO dipole matrix. Throws an exception.

Exceptions

DipoleMatrixTypeNotAvailableException

No AO dipole matrix is currently implemented. TODO: it is just D_{AO} = C * D_{MO} * C^T

Implements Scine::Sparrow::DipoleMatrixCalculator.

template<class DFTBMethod >

void Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >::setAODipoleMatrix ( Utils::DipoleMatrix  dipoleMatrix )

finalvirtual

Setter for the AO dipole matrix. Here it throws an exception.

Exceptions

DipoleMatrixTypeNotAvailableException

No AO dipole matrix is currently implemented. TODO: it is just D_{AO} = C * D_{MO} * C^T

Implements Scine::Sparrow::DipoleMatrixCalculator.

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

• src/Sparrow/Sparrow/Implementations/Dftb/Utils/DipoleUtils/DFTBDipoleMatrixCalculator.h
• src/Sparrow/Sparrow/Implementations/Dftb/Utils/DipoleUtils/DFTBDipoleMatrixCalculator.cpp