Class Scine::Sparrow::nddo::MNDOMethod¶
-
class
MNDOMethod: public ScfMethod¶ Public Functions
-
void
setStructure(const Utils::AtomCollection &atoms, std::string parameterPath)¶ Deprecated! Initialize the method from a structure and a parameter file.
-
void
readParameters(const std::string ¶meterPath)¶ Load the parameters from a file.
-
void
saveParameters(const std::string &fileName)¶ Save the parameters to a file.
-
RawParametersContainer &
getRawParameters()¶ Get reference to the class for raw MNDO parameters.
-
const RawParametersContainer &
getRawParameters() const¶ Get const reference to the class for raw MNDO parameters.
-
void