A MethodWrapper running Generic calculations. More...

#include <GenericMethodWrapper.h>

Inheritance diagram for Scine::Sparrow::GenericMethodWrapper:

Collaboration diagram for Scine::Sparrow::GenericMethodWrapper:

Public Member Functions
	GenericMethodWrapper ()
	Default Constructor.

	~GenericMethodWrapper () override
	Default Destructor.

	GenericMethodWrapper (const GenericMethodWrapper &rhs)
	Copy Constructor.

void	setStructure (const Utils::AtomCollection &structure) final
	Sets new structure and initializes the underlying method with the parameter given in the settings. More...

std::unique_ptr < Utils::AtomCollection >	getStructure () const final
	Getter for the underlying element types and positions.

void	modifyPositions (Utils::PositionCollection newPositions) final
	Allows to modify the positions of the underlying Utils::AtomCollection. More...

const Utils::PositionCollection &	getPositions () const final
	Getter for the coordinates of the underlying Utils::AtomCollection.

void	setRequiredProperties (const Utils::PropertyList &requiredProperties) final
	Sets the properties to calculate. More...

Utils::PropertyList	getRequiredProperties () const final
	Gets the properties to calculate. More...

Utils::PropertyList	possibleProperties () const override

const Utils::Results &	calculate (std::string description) final
	The main function running calculations (dummy). More...

virtual Utils::DensityMatrix	getDensityMatrixGuess () const =0
	Getter for the initial density matrix guess. More...

Utils::Settings &	settings () final
	Accessor for the Settings used in this method wrapper. More...

const Utils::Settings &	settings () const final
	Const accessor for the Settings used in this method wrapper. More...

Utils::Results &	results () final
	Accessor for the Results stored in this method wrapper. More...

const Utils::Results &	results () const final
	Const accessor for the Results used in this method wrapper. More...

virtual void	addElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution)=0
	Interface method to add an electronic contribution to the Hamiltonian.

bool	supportsMethodFamily (const std::string &methodFamily) const final
	Whether the calculator supports a method family In this library, every calculator supports just one "method family": itself. More...

virtual Utils::LcaoMethod &	getLcaoMethod ()=0
	Get the underlying LcaoMethod.

virtual const Utils::LcaoMethod &	getLcaoMethod () const =0

std::string	getStoNGExpansionPath () const
	Returns a Sto-6G expansion.

std::unordered_map< int, Utils::AtomicGtos >	getAtomicGtosMap () const
	get map of GTOs of each element in the calculated structure with Z as key

void	generateWavefunctionInformation (const std::string &filename) final

void	generateWavefunctionInformation (std::ostream &out) final

void	loadState (std::shared_ptr< Core::State > state) override

std::shared_ptr< Core::State >	getState () const final

Public Member Functions inherited from Scine::Utils::CloneInterface< Utils::Abstract< GenericMethodWrapper >, Core::Calculator >
std::shared_ptr < Utils::Abstract < GenericMethodWrapper > >	clone () const

Public Member Functions inherited from Scine::Core::StateHandableObject
virtual void	loadState (std::shared_ptr< State > state)=0

Protected Member Functions
virtual void	initialize ()=0
	Initializes a method with the parameter file present in the settings.

Utils::Derivative	highestDerivativeRequired () const
	Determines the highest derivative type needed based on the property needed for calculation.

virtual void	assembleResults (const std::string &description)

virtual bool	successfulCalculation () const =0

virtual bool	canCalculateAnalyticalHessian () const

void	checkBasicSettings ()

virtual void	applySettings ()
	Function to apply the settings to the actual calculation method. This method is needed in every calculator as the modification of the settings object does not cause a direct propagation to the underlying calculation method. It is not part of the public interface as an external user should not have to decide when/where to use this. In the implementation of a calculator care must be taken that at calculation time the settings have correctly been propagated to the underlying calculator method.

virtual bool	getZPVEInclusion () const =0

virtual void	calculateImpl (Utils::Derivative requiredDerivative)=0
	Method-dependent implementation of the calculate member function.

Protected Attributes
std::unique_ptr< Utils::Settings >	settings_

Utils::Results	results_

std::unique_ptr < DipoleMomentCalculator >	dipoleCalculator_

std::unique_ptr < DipoleMatrixCalculator >	dipoleMatrixCalculator_

Utils::PropertyList	requiredProperties_

Detailed Description

A MethodWrapper running Generic calculations.

Member Function Documentation

const Utils::Results & Scine::Sparrow::GenericMethodWrapper::calculate ( std::string description )

final

The main function running calculations (dummy).

Parameters

dummy A dummy parameter.

Returns: double Return the result of the calculation.

virtual Utils::DensityMatrix Scine::Sparrow::GenericMethodWrapper::getDensityMatrixGuess ( ) const

pure virtual

Getter for the initial density matrix guess.

Returns: The initial density matrix guess.

Utils::PropertyList Scine::Sparrow::GenericMethodWrapper::getRequiredProperties ( ) const

final

Gets the properties to calculate.

Returns: requiredProperties a Utils::PropertyList object, contains an enum class that work as a bitset, switching on and off the bits representing a property.

void Scine::Sparrow::GenericMethodWrapper::modifyPositions ( Utils::PositionCollection newPositions )

finalvirtual

Allows to modify the positions of the underlying Utils::AtomCollection.

Parameters

newPositions the new positions to be assigned to the underlying Utils::AtomCollection

Implements Scine::Core::ObjectWithStructure.

Utils::Results & Scine::Sparrow::GenericMethodWrapper::results ( )

final

Accessor for the Results stored in this method wrapper.

Returns: Utils::Results& The results of the previous calculation.

const Utils::Results & Scine::Sparrow::GenericMethodWrapper::results ( ) const

final

Const accessor for the Results used in this method wrapper.

Returns: const Utils::Results& The results of the previous calculation.

void Scine::Sparrow::GenericMethodWrapper::setRequiredProperties ( const Utils::PropertyList & requiredProperties )

final

Sets the properties to calculate.

Parameters

requiredProperties a Utils::PropertyList object, contains an enum class that work as a bitset, switching on and off the bits representing a property.

void Scine::Sparrow::GenericMethodWrapper::setStructure ( const Utils::AtomCollection & structure )

finalvirtual

Sets new structure and initializes the underlying method with the parameter given in the settings.

Parameters

structure The structure to be assigned.

Implements Scine::Core::ObjectWithStructure.

Utils::Settings & Scine::Sparrow::GenericMethodWrapper::settings ( )

finalvirtual

Accessor for the Settings used in this method wrapper.

Returns: Utils::Settings& The Settings.

Implements Scine::Core::WavefunctionOutputGenerator.

const Utils::Settings & Scine::Sparrow::GenericMethodWrapper::settings ( ) const

finalvirtual

Const accessor for the Settings used in this method wrapper.

Returns: const Utils::Settings& The Settings.

Implements Scine::Core::WavefunctionOutputGenerator.

bool Scine::Sparrow::GenericMethodWrapper::supportsMethodFamily ( const std::string & methodFamily ) const

final

Whether the calculator supports a method family In this library, every calculator supports just one "method family": itself.

Parameters

methodFamily identifier for the method family

Returns: whether the calculator supports a method family

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

src/Sparrow/Sparrow/Implementations/GenericMethodWrapper.h
src/Sparrow/Sparrow/Implementations/GenericMethodWrapper.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation