Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Public Member Functions | List of all members
Scine::Sparrow::nddo::PM6Method Class Reference
Inheritance diagram for Scine::Sparrow::nddo::PM6Method:
Inheritance graph
Collaboration diagram for Scine::Sparrow::nddo::PM6Method:
Collaboration graph

Public Member Functions

void setStructure (const Utils::AtomCollection &atoms, std::string parameterPath="")
 
void readParameters (const std::string &parameterPath)
 
void saveParameters (const std::string &fileName)
 
const nddo::OneElectronMatrix & getOneElectronMatrix () const
 
const nddo::TwoElectronMatrix & getTwoElectronMatrix () const
 
NDDOInitializer & getInitializer ()
 
const NDDOInitializer & getInitializer () const
 
Parameters & getRawParameters ()
 
const Parameters & getRawParameters () const
 
- Public Member Functions inherited from Scine::Utils::ScfMethod
void initialize () override
 
void calculate (Utils::Derivative d, Core::Log &log) override
 
void addModifier (std::shared_ptr< ScfModifier > modifier, int priority=5)
 
void removeModifier (const std::shared_ptr< ScfModifier > &modifier)
 
void convergedCalculation (Core::Log &log, Utils::Derivative d=Utils::Derivative::First)
 
int getNumberIterations () const
 
void setConvergenceCriteria (ConvergenceChecker::Thresholds c)
 
auto getConvergenceThreshold () const -> ConvergenceChecker::Thresholds
 
void resetConvergenceCheck ()
 
void reinitializeDensityMatrixGuess ()
 
DensityMatrix getDensityMatrixGuess () const
 
void evaluateDensity (Utils::Derivative derivativeOrder)
 
- Public Member Functions inherited from Scine::Utils::LcaoMethod
bool basisSetIsOrthogonal () const
 
bool solvesOnlyOccupiedManifold () const
 
double getHomoLumoGap () const
 
const AtomsOrbitalsIndexes & getAtomsOrbitalsIndexesHolder () const
 
const SingleParticleEnergies & getSingleParticleEnergies () const
 
const
LcaoUtils::ElectronicOccupation & 		getElectronicOccupation () const
 
void setElectronicOccupationGenerator (std::unique_ptr< LcaoUtils::ElectronicOccupationGenerator > &&electronicOccupationSetter)
 
void addElectronicContribution (std::shared_ptr< AdditiveElectronicContribution > contribution)
 
void initializeStructure (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions)
 
void initializeStructure (const Utils::ElementTypeCollection &elements)
 
void setPositions (Utils::PositionCollection positions)
 
const Utils::PositionCollection & getPositions () const
 
const Utils::GradientCollection & getGradients () const
 
const
Utils::AtomicSecondDerivativeCollection & 		getAtomicSecondDerivatives () const
 
const
Utils::FullSecondDerivativeCollection & 		getFullSecondDerivatives () const
 
const
Utils::ElementTypeCollection & 		getElementTypes () const
 
bool canCalculateSecondDerivatives () const
 
const Utils::BondOrderCollection & getBondOrderCollection () const
 
double getEnergy () const
 
void setEnergy (double energy)
 

Additional Inherited Members

- Protected Member Functions inherited from Scine::Utils::LcaoMethod
void resizeLcaoMethodMatrices ()
 
void resizeRealTimeMethodMembers ()
 

Member Function Documentation

Parameters & Scine::Sparrow::nddo::PM6Method::getRawParameters ( )

Get reference to the class for raw PM6 parameters.

const Parameters & Scine::Sparrow::nddo::PM6Method::getRawParameters ( ) const

Get const reference to the class for raw PM6 parameters.

void Scine::Sparrow::nddo::PM6Method::readParameters ( const std::string &  parameterPath)

Load the parameters from a file.

void Scine::Sparrow::nddo::PM6Method::saveParameters ( const std::string &  fileName)

Save the parameters to a file.

void Scine::Sparrow::nddo::PM6Method::setStructure ( const Utils::AtomCollection &  atoms,
std::string  parameterPath = "" 
)

Deprecated! Initialize the method from a structure and a parameter file.

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