Class Scine::Sparrow::dftb::DFTBTypeInitializer

class DFTBTypeInitializer : public MethodInitializer

Common interface for the initializer of DFTB type methods.

Subclassed by Scine::Sparrow::dftb::DFTB0Initializer, Scine::Sparrow::dftb::DFTB2Initializer, Scine::Sparrow::dftb::DFTB3Initializer

Public Functions

std::string getParameterFolder() const

Set the folder containing the DFTB parameter sets.

Get the folder name for the DFTB parameter sets.

void setParameterSet(std::string set)

Set the name of the parameter set to use.

std::string getParameterSet() const

Set the name of the parameter set to use.