Run DFT/GWBSE calculations. More...

#include <eqm.h>

Inheritance diagram for votca::xtp::EQM:

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Collaboration diagram for votca::xtp::EQM:

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Public Member Functions
std::string	Identify () const
	Calculator name.

Job::JobResult	EvalJob (const Topology &top, Job &job, QMThread &opThread)

void	CleanUp ()

void	WriteJobFile (const Topology &top)

void	ReadJobFile (Topology &)

Public Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
	ParallelXJobCalc ()=default

	~ParallelXJobCalc () override=default

std::string	Identify () const override=0
	Calculator name.

void	ParseOptions (const tools::Property &opt) final

bool	Evaluate (const Topology &top) final

virtual void	CustomizeLogger (QMThread &thread)

virtual Result	EvalJob (const Topology &top, Job &job, QMThread &thread)=0

void	LockCout ()

void	UnlockCout ()

void	LockLog ()

void	UnlockLog ()

Public Member Functions inherited from votca::xtp::JobCalculator
	JobCalculator ()=default

	~JobCalculator () override=default

std::string	Identify () const override=0
	Calculator name.

std::string	Package () const final
	Package name.

bool	EvaluateFrame (const Topology &top)

void	Initialize (const tools::Property &opt) final
	Initializes a calculator from an XML file with options.

virtual void	WriteJobFile (const Topology &top)=0

virtual void	ReadJobFile (Topology &top)=0

void	setOpenMPThreads (Index ompthreads)

void	setProgObserver (ProgObserver< std::vector< Job > > *obs)

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
void	ParseSpecificOptions (const tools::Property &user_options)

Protected Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
virtual void	ParseSpecificOptions (const tools::Property &options)=0

tools::Property	UpdateDFTOptions (const tools::Property &options)

tools::Property	UpdateGWBSEOptions (const tools::Property &options)

virtual void	ParseOptions (const tools::Property &opt)=0

virtual bool	Evaluate (const Topology &top)=0

Private Member Functions
void	WriteLoggerToFile (const std::string &logfile, Logger &logger)

void	SetJobToFailed (Job::JobResult &jres, Logger &pLog, const std::string &errormessage)

Private Attributes
tools::Property	package_options_

tools::Property	gwbse_options_

tools::Property	esp_options_

bool	do_dft_input_ = false

bool	do_dft_run_ = false

bool	do_dft_parse_ = false

bool	do_gwbse_ = false

bool	do_esp_ = false

Additional Inherited Members
Public Types inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
using	Job = typename JobContainer::value_type

using	Result = typename Job::JobResult

Protected Attributes inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
std::vector< Job >	XJobs_

tools::Mutex	coutMutex_

tools::Mutex	logMutex_

std::string	mapfile_

std::string	jobfile_

Protected Attributes inherited from votca::xtp::JobCalculator
Index	openmp_threads_

ProgObserver< std::vector< Job > > *	progObs_

Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_

bool	maverick_

Detailed Description

Run DFT/GWBSE calculations.

Evaluates DFT and GWBSE for all molecules Requires a first-principles package, i.e. ORCA

Definition at line 41 of file eqm.h.

Member Function Documentation

◆ CleanUp()

void votca::xtp::EQM::CleanUp ( )

inline

Definition at line 47 of file eqm.h.

◆ EvalJob()

Job::JobResult votca::xtp::EQM::EvalJob	(	const Topology &	top,
		Job &	job,
		QMThread &	opThread
	)

Definition at line 111 of file eqm.cc.

◆ Identify()

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

inlinevirtual

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::xtp::ParallelXJobCalc< std::vector< Job > >.

Definition at line 43 of file eqm.h.

◆ ParseSpecificOptions()

void votca::xtp::EQM::ParseSpecificOptions ( const tools::Property & user_options )

protectedvirtual

Implements votca::xtp::ParallelXJobCalc< std::vector< Job > >.

Definition at line 38 of file eqm.cc.

◆ ReadJobFile()

void votca::xtp::EQM::ReadJobFile ( Topology & )

inlinevirtual

Implements votca::xtp::JobCalculator.

Definition at line 49 of file eqm.h.

◆ SetJobToFailed()

void votca::xtp::EQM::SetJobToFailed	(	Job::JobResult &	jres,
		Logger &	pLog,
		const std::string &	errormessage
	)

private

Definition at line 93 of file eqm.cc.

◆ WriteJobFile()

void votca::xtp::EQM::WriteJobFile ( const Topology & top )

virtual

Implements votca::xtp::JobCalculator.

Definition at line 61 of file eqm.cc.

◆ WriteLoggerToFile()

void votca::xtp::EQM::WriteLoggerToFile	(	const std::string &	logfile,
		Logger &	logger
	)

private

Definition at line 101 of file eqm.cc.

Member Data Documentation

◆ do_dft_input_

bool votca::xtp::EQM::do_dft_input_ = false

private

Definition at line 65 of file eqm.h.

◆ do_dft_parse_

bool votca::xtp::EQM::do_dft_parse_ = false

private

Definition at line 67 of file eqm.h.

◆ do_dft_run_

bool votca::xtp::EQM::do_dft_run_ = false

private

Definition at line 66 of file eqm.h.

◆ do_esp_

bool votca::xtp::EQM::do_esp_ = false

private

Definition at line 69 of file eqm.h.

◆ do_gwbse_

bool votca::xtp::EQM::do_gwbse_ = false

private

Definition at line 68 of file eqm.h.

◆ esp_options_

tools::Property votca::xtp::EQM::esp_options_

private

Definition at line 62 of file eqm.h.

◆ gwbse_options_

tools::Property votca::xtp::EQM::gwbse_options_

private

Definition at line 61 of file eqm.h.

◆ package_options_

tools::Property votca::xtp::EQM::package_options_

private

Definition at line 60 of file eqm.h.

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

xtp/src/libxtp/jobcalculators/eqm.h
xtp/src/libxtp/jobcalculators/eqm.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ CleanUp()

◆ EvalJob()

◆ Identify()

◆ ParseSpecificOptions()

◆ ReadJobFile()

◆ SetJobToFailed()

◆ WriteJobFile()

◆ WriteLoggerToFile()

Member Data Documentation

◆ do_dft_input_

◆ do_dft_parse_

◆ do_dft_run_

◆ do_esp_

◆ do_gwbse_

◆ esp_options_

◆ gwbse_options_

◆ package_options_