This tasks writes integrals, such as the one-electron integrals, to file. More...

Inheritance diagram for Scine::Readuct::IntegralTask:

Collaboration diagram for Scine::Readuct::IntegralTask:

Public Member Functions
	IntegralTask (std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr)
	Construct a new IntegralTask. More...

std::string	name () const override
	Getter for the task's name. More...

bool	run (SystemsMap &systems, Utils::UniversalSettings::ValueCollection taskSettings, bool testRunOnly=false, std::vector< std::function< void(const int &, const Utils::AtomCollection &, const Utils::Results &, const std::string &)>> observers={}) const final
	Run the task. More...

Public Member Functions inherited from Scine::Readuct::Task
	Task (std::vector< std::string > input, std::vector< std::string > output, std::shared_ptr< Core::Log > logger=nullptr)
	Construct a new Task. More...

const std::vector< std::string > &	input () const
	Getter for the expected names of the input systems. More...

const std::vector< std::string > &	output () const
	Getter for the names of the output systems generated by this task. More...

void	warningIfMultipleInputsGiven () const
	Warn if more than one input system was specified.

void	warningIfMultipleOutputsGiven () const
	Warn if more than one output system was specified.

bool	stopOnErrorExtraction (Utils::UniversalSettings::ValueCollection &taskSettings) const

Additional Inherited Members
Public Types inherited from Scine::Readuct::Task
using	SystemsMap = std::map< std::string, std::shared_ptr< Core::Calculator >>

Static Public Member Functions inherited from Scine::Readuct::Task
static std::shared_ptr < Core::Calculator >	copyCalculator (SystemsMap &systems, const std::string &name, const std::string &taskName)

static std::string	falseTaskSettingsErrorMessage (const std::string &name)

Protected Attributes inherited from Scine::Readuct::Task
const std::vector< std::string >	_input

const std::vector< std::string >	_output

std::shared_ptr< Core::Log >	_logger

Detailed Description

This tasks writes integrals, such as the one-electron integrals, to file.

Constructor & Destructor Documentation

Scine::Readuct::IntegralTask::IntegralTask	(	std::vector< std::string >	input,
		std::vector< std::string >	output,
		std::shared_ptr< Core::Log >	logger = `nullptr`
	)

inline

Construct a new IntegralTask.

Parameters

input	The input system names for the task.
output	The output system names for the task.
logger	The logger to/through which all text output will be handled.

std::string Scine::Readuct::IntegralTask::name ( ) const

inlineoverridevirtual

Getter for the task's name.

bool Scine::Readuct::IntegralTask::run	(	SystemsMap &	systems,
		Utils::UniversalSettings::ValueCollection	taskSettings,
		bool	testRunOnly = `false`,
		std::vector< std::function< void(const int &, const Utils::AtomCollection &, const Utils::Results &, const std::string &)>>	observers = `{}`
	)		const

inlinefinalvirtual

Run the task.

Parameters

systems	The input systems.
taskSettings	The task settings.
testRunOnly	If true, the main part of the task is not executed. Only used for testing.
observers	Optional observers. This task does not support observers at the moment.

Returns: Returns true if the task terminated successfully. False, otherwise.

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