Class Scine::Sparrow::nddo::AM1Method¶
-
class
AM1Method
: 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 AM1 parameters.
-
const RawParametersContainer &
getRawParameters
() const¶ Get const reference to the class for raw AM1 parameters.
-
void