Class Scine::Sparrow::nddo::NDDOInitializer

class NDDOInitializer : public StructureDependentInitializer

Settings for generic NDDO methods.

Reads the parameters and applies them to the system of interest. Depending on the method, the basis functions used can either be BasisFunction::sp (MNDO, AM1) of BasisFunction::spd (i.e. PM6, AM1*, MNDO/d) and it can have just atomic parameters (i.e. AM1, MNDO) or also diatomic parameters (i.e. PM6)

Public Functions

void applyRawParameters(const Utils::ElementTypeCollection &elements)

(Re)generate values and run-time parameters from the current raw parameters.

    Only needed if the parameters are modified manually.

Parameters

• elements: a vector containing the elements constituting the molecule.

• basisFunctions: Whether the method just accomodate s and p basis functions (i.e. AM1, MNDO), or if it can also activate d basis functions.

• hasDiatomicParameters: Whether the method also has diatomic parameters (i.e. PM6).

void readParameters(const std::string &parameterPath)

Load the parameters from a file.

void saveParameters(const std::string &fileName)

Save the parameters to a file.

void initialize(const Utils::ElementTypeCollection &elements)

Initialize the method after the parameters have been set or loaded.

RawParametersContainer &getRawParameters()

Get reference to the class for raw NDDO parameters.

const RawParametersContainer &getRawParameters() const

Get const reference to the class for raw NDDO parameters.