Class Scine::Sparrow::DFTB2MethodWrapper¶
-
class
DFTB2MethodWrapper
: public Utils::CloneInterface<DFTB2MethodWrapper, DFTBMethodWrapper>¶ A method wrapper handling DFTB2 calculations, also known as SCC-DFTB, self-consistent charge DFTB.
Public Functions
-
DFTB2MethodWrapper
()¶ Default Constructor.
-
~DFTB2MethodWrapper
()¶ Default Destructor.
-
std::string
name
() const¶ Getter for the name of the underlying method.
- Return
Returns the name of the underlying method.
-
void
applySettings
()¶ Function to apply the settings to the underlying method.
-