Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::NDDOInitializer Class Reference

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:
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Collaboration diagram for Scine::Sparrow::nddo::NDDOInitializer:
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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
elementsa vector containing the elements constituting the molecule.
basisFunctionsWhether the method just accomodate s and p basis functions (i.e. AM1, MNDO), or if it can also activate d basis functions.
hasDiatomicParametersWhether 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: