Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::DFTB2MethodWrapper Class Referencefinal

A method wrapper handling DFTB2 calculations, also known as SCC-DFTB, self-consistent charge DFTB. More...

#include <DFTB2MethodWrapper.h>

Inheritance diagram for Scine::Sparrow::DFTB2MethodWrapper:
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Collaboration diagram for Scine::Sparrow::DFTB2MethodWrapper:
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Public Member Functions

 DFTB2MethodWrapper ()
 Default Constructor.
 
 DFTB2MethodWrapper (const DFTB2MethodWrapper &rhs)
 
DFTB2MethodWrapper & operator= (const DFTB2MethodWrapper &rhs)
 
 DFTB2MethodWrapper (DFTB2MethodWrapper &&rhs)=delete
 
DFTB2MethodWrapper & operator= (DFTB2MethodWrapper &&rhs)=delete
 
 ~DFTB2MethodWrapper () final
 Default Destructor.
 
std::string name () const final
 Getter for the name of the underlying method. More...
 
void applySettings () final
 Function to apply the settings to the underlying method.
 
void addElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final
 Function to add a contribution to the electronic DFTB2 Hamiltonian. More...
 
- Public Member Functions inherited from Scine::Utils::CloneInterface< DFTB2MethodWrapper, DFTBMethodWrapper, Core::Calculator >
std::shared_ptr
< DFTB2MethodWrapper > 		clone () const
 

Static Public Attributes

static constexpr const char * model = "DFTB2"
 

Detailed Description

A method wrapper handling DFTB2 calculations, also known as SCC-DFTB, self-consistent charge DFTB.

Member Function Documentation

void Scine::Sparrow::DFTB2MethodWrapper::addElectronicContribution ( std::shared_ptr< Utils::AdditiveElectronicContribution >  contribution)
final

Function to add a contribution to the electronic DFTB2 Hamiltonian.

Parameters
contributionAn Utils::AdditiveElectronicContribution polymorphic class.
std::string Scine::Sparrow::DFTB2MethodWrapper::name ( ) const
final

Getter for the name of the underlying method.

Returns
Returns the name of the underlying method.
The documentation for this class was generated from the following files: