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) More...

#include <NDDOInitializer.h>

Inheritance diagram for Scine::Sparrow::nddo::NDDOInitializer:

Collaboration diagram for Scine::Sparrow::nddo::NDDOInitializer:

Public Member Functions
	NDDOInitializer (BasisFunctions basisFunctions=BasisFunctions::spd, bool hasDiatomicParameters=true)

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. More...

void	readParameters (const std::string &parameterPath)

void	saveParameters (const std::string &fileName)

void	initialize (const Utils::ElementTypeCollection &elements) override

Utils::AtomsOrbitalsIndexes	getAtomsOrbitalsIndexes () const override

unsigned	getNumberElectronsForUnchargedSpecies () const override

std::vector< double >	getCoreCharges () const override

bool	unrestrictedCalculationPossible () const override

Parameters &	getRawParameters ()

const Parameters &	getRawParameters () const

const ElementParameters &	getElementParameters ()

const ElementPairParameters &	getElementPairParameters ()

const OneCenterIntegralContainer &	getOneCenterIntegrals ()

BasisFunctions	getBasisFunctions () const

Detailed Description

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)

Member Function Documentation

void Scine::Sparrow::nddo::NDDOInitializer::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).

Parameters & Scine::Sparrow::nddo::NDDOInitializer::getRawParameters ( )

Get reference to the class for raw NDDO parameters.

const Parameters & Scine::Sparrow::nddo::NDDOInitializer::getRawParameters ( ) const

Get const reference to the class for raw NDDO parameters.

void Scine::Sparrow::nddo::NDDOInitializer::initialize ( const Utils::ElementTypeCollection & elements )

overridevirtual

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

Implements Scine::Utils::StructureDependentInitializer.

void Scine::Sparrow::nddo::NDDOInitializer::readParameters ( const std::string & parameterPath )

Load the parameters from a file.

void Scine::Sparrow::nddo::NDDOInitializer::saveParameters ( const std::string & fileName )

Save the parameters to a file.

The documentation for this class was generated from the following files:

src/Sparrow/Sparrow/Implementations/Nddo/Utils/NDDOInitializer.h
src/Sparrow/Sparrow/Implementations/Nddo/Utils/NDDOInitializer.cpp

Public Member Functions

Detailed Description

Member Function Documentation