File NDDOInitializer.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

class NDDOInitializer : public StructureDependentInitializer

#include <NDDOInitializer.h>

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

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.

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.

Utils::AtomsOrbitalsIndexes getAtomsOrbitalsIndexes() const

unsigned getNumberElectronsForUnchargedSpecies() const

std::vector<double> getCoreCharges() const

bool unrestrictedCalculationPossible() const

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.

const ElementParameters &getElementParameters()

const ElementPairParameters &getElementPairParameters()

const OneCenterIntegralContainer &getOneCenterIntegrals()

BasisFunctions getBasisFunctions() const

Private Members

ElementParameters elementParameters_

ElementPairParameters elementPairParameters_

OneCenterIntegralContainer oneCenterIntegrals_

RawParametersContainer rawParameters_

unsigned int nElectronsForUnchargedSpecies_ = 0

std::vector<double> coreCharges_

Utils::AtomsOrbitalsIndexes aoIndexes_

BasisFunctions basisFunctions_

bool hasDiatomicParameters_