votca::xtp::QMTool Class Reference

#include <qmtool.h>

Inheritance diagram for votca::xtp::QMTool:

Collaboration diagram for votca::xtp::QMTool:

Public Member Functions
	QMTool ()=default
	~QMTool () override=default
std::string	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
void	Initialize (const tools::Property &options) final
	Initializes a calculator from an XML file with options.
bool	Evaluate ()
Public Member Functions inherited from votca::tools::Calculator
	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 Member Functions
virtual bool	Run ()=0
virtual void	ParseOptions (const tools::Property &opt)=0

Protected Attributes
std::string	job_name_
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 37 of file qmtool.h.

Constructor & Destructor Documentation

QMTool()

votca::xtp::QMTool::QMTool ( )

default

~QMTool()

votca::xtp::QMTool::~QMTool ( )

overridedefault

Member Function Documentation

Evaluate()

bool votca::xtp::QMTool::Evaluate

(

)

Definition at line 31 of file qmtool.cc.

Identify()

std::string votca::xtp::QMTool::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::APDFT, votca::xtp::Coupling, votca::xtp::DensityAnalysis, votca::xtp::DftGwBse, votca::xtp::Diabatization, votca::xtp::ExcitonCoupling, votca::xtp::GenCube, votca::xtp::GPUBenchmark, votca::xtp::Log2Mps, votca::xtp::Mol2Orb, votca::xtp::MolPol, votca::xtp::Orb2Fchk, votca::xtp::Orb2Mol, votca::xtp::Partialcharges, and votca::xtp::Spectrum.

Initialize()

void votca::xtp::QMTool::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 26 of file qmtool.cc.

Package()

std::string votca::xtp::QMTool::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 43 of file qmtool.h.

ParseOptions()

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

protectedpure virtual

Implemented in votca::xtp::Orb2Fchk, votca::xtp::APDFT, votca::xtp::Coupling, votca::xtp::DensityAnalysis, votca::xtp::DftGwBse, votca::xtp::ExcitonCoupling, votca::xtp::GenCube, votca::xtp::GPUBenchmark, votca::xtp::Log2Mps, votca::xtp::Mol2Orb, votca::xtp::MolPol, votca::xtp::Orb2Mol, votca::xtp::Partialcharges, votca::xtp::Spectrum, and votca::xtp::Diabatization.

Run()

virtual bool votca::xtp::QMTool::Run ( )

protectedpure virtual

Implemented in votca::xtp::APDFT, votca::xtp::Coupling, votca::xtp::DensityAnalysis, votca::xtp::DftGwBse, votca::xtp::ExcitonCoupling, votca::xtp::GenCube, votca::xtp::GPUBenchmark, votca::xtp::Log2Mps, votca::xtp::Mol2Orb, votca::xtp::MolPol, votca::xtp::Orb2Fchk, votca::xtp::Orb2Mol, votca::xtp::Partialcharges, votca::xtp::Spectrum, and votca::xtp::Diabatization.

Member Data Documentation

job_name_

std::string votca::xtp::QMTool::job_name_

protected

Definition at line 50 of file qmtool.h.

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

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