votca::xtp::EQM Class Reference

Run DFT/GWBSE calculations. More...

#include <eqm.h>

Inheritance diagram for votca::xtp::EQM:

Collaboration diagram for votca::xtp::EQM:

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
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	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.
void	setOpenMPThreads (Index ompthreads)
void	setProgObserver (ProgObserver< std::vector< Job > > *obs)
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
void	ParseSpecificOptions (const tools::Property &user_options)
Protected Member Functions inherited from votca::xtp::ParallelXJobCalc< std::vector< Job > >
tools::Property	UpdateDFTOptions (const tools::Property &options)
tools::Property	UpdateGWBSEOptions (const tools::Property &options)
Protected Member Functions inherited from votca::xtp::JobCalculator

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
using	Result
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.

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

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