Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::DipoleMatrixCalculator Class Referenceabstract

Interface for the calculation of the dipole matrix in semiempirical methods. More...

#include <DipoleMatrixCalculator.h>

Inheritance diagram for Scine::Sparrow::DipoleMatrixCalculator:
Inheritance graph
Collaboration diagram for Scine::Sparrow::DipoleMatrixCalculator:
Collaboration graph

Public Member Functions

virtual const Utils::DipoleMatrix & getAODipoleMatrix () const =0
 Getter for the dipole matrix in atomic orbitals (AO) basis. More...
 
virtual Utils::DipoleMatrix getMODipoleMatrix () const =0
 Getter for the dipole matrix in moleculat orbital (MO) basis. More...
 
virtual void setAODipoleMatrix (Utils::DipoleMatrix dipoleMatrix)=0
 Setter for the dipole matrix in AO basis.
 
virtual void fillDipoleMatrix (const Eigen::RowVector3d &dipoleEvaluationCoordinate)=0
 Calculates the dipole matrix in AO or MO basis. The method implementation decides if the dipole matrix is calculated in AO or MO basis: while the dipole integral over atomic orbitals is available for NDDO methods, the same does not hold for DFTB methods. For the latter the dipole matrix is calculated directly in MO basis.
 
virtual void initialize ()=0
 Initialized the dipole matrix calculator and invalidates the current dipole matrix.
 
virtual void setIntegralMethod (const IntegralMethod &IntegralMethod)=0
 Setter for the desired dipole matrix integrals calculation method. This is right now only used by the NDDO method.
 
virtual bool isValid () const =0
 Getter for the validity status of the dipole matrix.
 
virtual void invalidate ()=0
 Invalidates the underlying dipole matrices and forces a new calculation.
 

Detailed Description

Interface for the calculation of the dipole matrix in semiempirical methods.

Member Function Documentation

virtual const Utils::DipoleMatrix& Scine::Sparrow::DipoleMatrixCalculator::getAODipoleMatrix ( ) const
pure virtual

Getter for the dipole matrix in atomic orbitals (AO) basis.

Returns
The dipole matrix in AO basis.

Implemented in Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >, Scine::Sparrow::NDDODipoleMatrixCalculator< NDDOMethod >, and Scine::Sparrow::NDDODipoleMatrixCalculator< nddo::Scine::Sparrow::nddo::PM6Method >.

virtual Utils::DipoleMatrix Scine::Sparrow::DipoleMatrixCalculator::getMODipoleMatrix ( ) const
pure virtual

Getter for the dipole matrix in moleculat orbital (MO) basis.

Returns
The dipole matrix in MO basis.

Implemented in Scine::Sparrow::NDDODipoleMatrixCalculator< NDDOMethod >, Scine::Sparrow::NDDODipoleMatrixCalculator< nddo::Scine::Sparrow::nddo::PM6Method >, and Scine::Sparrow::DFTBDipoleMatrixCalculator< DFTBMethod >.

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