Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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A method wrapper handling DFTB2 calculations, also known as SCC-DFTB, self-consistent charge DFTB. More...
#include <DFTB2MethodWrapper.h>
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... | |
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std::shared_ptr < DFTB2MethodWrapper > | clone () const |
Static Public Attributes | |
static constexpr const char * | model = "DFTB2" |
A method wrapper handling DFTB2 calculations, also known as SCC-DFTB, self-consistent charge DFTB.
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final |
Function to add a contribution to the electronic DFTB2 Hamiltonian.
contribution | An Utils::AdditiveElectronicContribution polymorphic class. |
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final |
Getter for the name of the underlying method.