votca::xtp::QMCalculator Class Reference

#include <qmcalculator.h>

Inheritance diagram for votca::xtp::QMCalculator:

Collaboration diagram for votca::xtp::QMCalculator:

Public Member Functions
	QMCalculator ()=default
	~QMCalculator () override=default
std::string	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
virtual bool	WriteToStateFile () const =0
bool	EvaluateFrame (Topology &top)
void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.
Public Member Functions inherited from votca::tools::Calculator
	Calculator ()=default
virtual	~Calculator ()=default
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
virtual void	ParseOptions (const tools::Property &opt)=0
virtual bool	Evaluate (Topology &top)=0

Additional Inherited Members
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 32 of file qmcalculator.h.

Constructor & Destructor Documentation

QMCalculator()

votca::xtp::QMCalculator::QMCalculator ( )

default

~QMCalculator()

votca::xtp::QMCalculator::~QMCalculator ( )

overridedefault

Member Function Documentation

Evaluate()

virtual bool votca::xtp::QMCalculator::Evaluate ( Topology & top )

protectedpure virtual

Implemented in votca::xtp::EAnalyze, votca::xtp::EInternal, votca::xtp::EwaldBackground, votca::xtp::GRW, votca::xtp::IAnalyze, votca::xtp::KMCLifetime, votca::xtp::KMCMultiple, votca::xtp::KMCToF, votca::xtp::MapChecker, votca::xtp::Neighborlist, and votca::xtp::VAverage.

EvaluateFrame()

bool votca::xtp::QMCalculator::EvaluateFrame

(

Topology &

top

)

Definition at line 27 of file qmcalculator.cc.

Identify()

std::string votca::xtp::QMCalculator::Identify ( ) const

overridepure 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

Implements votca::tools::Calculator.

Implemented in votca::xtp::EAnalyze, votca::xtp::EInternal, votca::xtp::EwaldBackground, votca::xtp::GRW, votca::xtp::IAnalyze, votca::xtp::KMCLifetime, votca::xtp::KMCMultiple, votca::xtp::KMCToF, votca::xtp::MapChecker, votca::xtp::Neighborlist, and votca::xtp::VAverage.

Initialize()

void votca::xtp::QMCalculator::Initialize ( const tools::Property & user_options )

finalvirtual

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

Implements votca::tools::Calculator.

Definition at line 36 of file qmcalculator.cc.

Package()

std::string votca::xtp::QMCalculator::Package ( ) const

inlinefinalvirtual

Package name.

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

Returns

Package name

Implements votca::tools::Calculator.

Definition at line 39 of file qmcalculator.h.

ParseOptions()

virtual void votca::xtp::QMCalculator::ParseOptions ( const tools::Property & opt )

protectedpure virtual

Implemented in votca::xtp::EAnalyze, votca::xtp::EInternal, votca::xtp::EwaldBackground, votca::xtp::GRW, votca::xtp::IAnalyze, votca::xtp::KMCLifetime, votca::xtp::KMCMultiple, votca::xtp::KMCToF, votca::xtp::MapChecker, votca::xtp::Neighborlist, and votca::xtp::VAverage.

WriteToStateFile()

virtual bool votca::xtp::QMCalculator::WriteToStateFile ( ) const

pure virtual

Implemented in votca::xtp::EAnalyze, votca::xtp::EInternal, votca::xtp::EwaldBackground, votca::xtp::GRW, votca::xtp::IAnalyze, votca::xtp::KMCLifetime, votca::xtp::KMCMultiple, votca::xtp::KMCToF, votca::xtp::MapChecker, votca::xtp::Neighborlist, and votca::xtp::VAverage.

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

• xtp/include/votca/xtp/qmcalculator.h
• xtp/src/libxtp/qmcalculator.cc