votca::tools::Calculator Class Reference

Base class for all calculators. More...

#include <calculator.h>

Inheritance diagram for votca::tools::Calculator:

Public Member Functions
	Calculator ()=default
virtual	~Calculator ()=default
virtual std::string	Identify () const =0
	Calculator name.
virtual std::string	Package () const =0
	Package name.
virtual void	Initialize (const Property &user_options)=0
	Initializes a calculator from an XML file with options.
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Attributes
Index	nThreads_
bool	maverick_

Detailed Description

Base class for all calculators.

Calculators are grouped in CalculatorFactories and are run by Threads or Applications. Every calculator has a description (an XML file) installed in VOTCASHARE which is used to compile HELP. This XML file also contains default values.

Definition at line 40 of file calculator.h.

Constructor & Destructor Documentation

Calculator()

votca::tools::Calculator::Calculator ( )

default

~Calculator()

virtual votca::tools::Calculator::~Calculator ( )

virtualdefault

Member Function Documentation

Identify()

virtual std::string votca::tools::Calculator::Identify ( ) const

pure virtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns

calculator name

Implemented in votca::xtp::APDFT, votca::xtp::Coupling, votca::xtp::DensityAnalysis, votca::xtp::DftGwBse, votca::xtp::Diabatization, votca::xtp::EAnalyze, votca::xtp::EInternal, votca::xtp::EQM, votca::xtp::ExcitonCoupling, votca::xtp::GenCube, votca::xtp::GPUBenchmark, votca::xtp::IAnalyze, votca::xtp::IEXCITON, votca::xtp::IQM, votca::xtp::JobCalculator, votca::xtp::KMCLifetime, votca::xtp::KMCMultiple, votca::xtp::Log2Mps, votca::xtp::MapChecker, votca::xtp::Mol2Orb, votca::xtp::MolPol, votca::xtp::Neighborlist, votca::xtp::Orb2Fchk, votca::xtp::Orb2Mol, votca::xtp::ParallelXJobCalc< JobContainer >, votca::xtp::ParallelXJobCalc< std::vector< Job > >, votca::xtp::Partialcharges, votca::xtp::QMCalculator, votca::xtp::QMMM, votca::xtp::QMTool, votca::xtp::Spectrum, and votca::xtp::VAverage.

Initialize()

virtual void votca::tools::Calculator::Initialize ( const Property & user_options )

pure virtual

Initializes a calculator from an XML file with options.

Options are passed to a calculator by the Application These option overwrite defaults

Parameters

user_options

Property object passed by the application to a calculator

Implemented in votca::xtp::JobCalculator, votca::xtp::QMCalculator, and votca::xtp::QMTool.

Package()

virtual std::string votca::tools::Calculator::Package ( ) const

pure virtual

Package name.

This name is the name of the package the calculator belongs to, e.g. csg, xtp, etc..

Returns

Package name

Implemented in votca::xtp::JobCalculator, votca::xtp::QMCalculator, and votca::xtp::QMTool.

setnThreads()

void votca::tools::Calculator::setnThreads ( Index nThreads )

inline

Sets number of threads to use.

If only one thread is used, this calculator behaves as a master

Parameters

nThreads

number of threads running this calculator

Definition at line 83 of file calculator.h.

Member Data Documentation

maverick_

bool votca::tools::Calculator::maverick_

protected

Definition at line 90 of file calculator.h.

nThreads_

Index votca::tools::Calculator::nThreads_

protected

Definition at line 89 of file calculator.h.

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

• tools/include/votca/tools/calculator.h