DFT & GWBSE-based coupling elements. More...

#include <iqm.h>

Inheritance diagram for votca::xtp::IQM:

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Collaboration diagram for votca::xtp::IQM:

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

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

void	WriteJobFile (const Topology &top)

void	ReadJobFile (Topology &top)

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
double	GetBSECouplingFromProp (const tools::Property &bseprop, const QMState &stateA, const QMState &stateB)

double	GetDFTCouplingFromProp (const tools::Property &dftprop, Index stateA, Index stateB)

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

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

void	addLinkers (std::vector< const Segment * > &segments, const Topology &top)

bool	isLinker (const std::string &name)

std::map< std::string, QMState >	FillParseMaps (const std::string &Mapstring)

QMState	GetElementFromMap (const std::map< std::string, QMState > &elementmap, const std::string &elementname) const

Private Attributes
tools::Property	dftpackage_options_

tools::Property	gwbse_options_

tools::Property	bsecoupling_options_

tools::Property	dftcoupling_options_

bool	do_dft_input_ = false

bool	do_dft_run_ = false

bool	do_dft_parse_ = false

bool	do_dftcoupling_ = false

bool	do_gwbse_ = false

bool	do_bsecoupling_ = false

std::map< std::string, QMState >	linkers_

bool	store_dft_ = false

bool	store_gw_ = false

std::map< std::string, QMState >	singlet_levels_

std::map< std::string, QMState >	triplet_levels_

std::map< std::string, QMState >	hole_levels_

std::map< std::string, QMState >	electron_levels_

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

DFT & GWBSE-based coupling elements.

Evaluates DFT & GWBSE-based coupling elements for all conjugated segments from the neighbor list. Requires molecular orbitals of two monomers and a dimer in ORCA format.

Callname: iqm

Definition at line 51 of file iqm.h.

Member Function Documentation

◆ addLinkers()

void votca::xtp::IQM::addLinkers	(	std::vector< const Segment * > &	segments,
		const Topology &	top
	)

private

Definition at line 136 of file iqm.cc.

◆ EvalJob()

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

Definition at line 174 of file iqm.cc.

◆ FillParseMaps()

std::map< std::string, QMState > votca::xtp::IQM::FillParseMaps ( const std::string & Mapstring )

private

Definition at line 119 of file iqm.cc.

◆ GetBSECouplingFromProp()

double votca::xtp::IQM::GetBSECouplingFromProp	(	const tools::Property &	bseprop,
		const QMState &	stateA,
		const QMState &	stateB
	)

private

Definition at line 630 of file iqm.cc.

◆ GetDFTCouplingFromProp()

double votca::xtp::IQM::GetDFTCouplingFromProp	(	const tools::Property &	dftprop,
		Index	stateA,
		Index	stateB
	)

private

Definition at line 610 of file iqm.cc.

◆ GetElementFromMap()

QMState votca::xtp::IQM::GetElementFromMap	(	const std::map< std::string, QMState > &	elementmap,
		const std::string &	elementname
	)		const

private

Definition at line 652 of file iqm.cc.

◆ Identify()

std::string votca::xtp::IQM::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 53 of file iqm.h.

◆ isLinker()

bool votca::xtp::IQM::isLinker ( const std::string & name )

private

Definition at line 152 of file iqm.cc.

◆ ParseSpecificOptions()

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

protectedvirtual

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

Definition at line 44 of file iqm.cc.

◆ ReadJobFile()

void votca::xtp::IQM::ReadJobFile ( Topology & top )

virtual

Implements votca::xtp::JobCalculator.

Definition at line 669 of file iqm.cc.

◆ SetJobToFailed()

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

private

Definition at line 156 of file iqm.cc.

◆ WriteJobFile()

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

virtual

Implements votca::xtp::JobCalculator.

Definition at line 557 of file iqm.cc.

◆ WriteLoggerToFile()

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

private

Definition at line 164 of file iqm.cc.

Member Data Documentation

◆ bsecoupling_options_

tools::Property votca::xtp::IQM::bsecoupling_options_

private

Definition at line 78 of file iqm.h.

◆ dftcoupling_options_

tools::Property votca::xtp::IQM::dftcoupling_options_

private

Definition at line 79 of file iqm.h.

◆ dftpackage_options_

tools::Property votca::xtp::IQM::dftpackage_options_

private

Definition at line 76 of file iqm.h.

◆ do_bsecoupling_

bool votca::xtp::IQM::do_bsecoupling_ = false

private

Definition at line 87 of file iqm.h.

◆ do_dft_input_

bool votca::xtp::IQM::do_dft_input_ = false

private

Definition at line 82 of file iqm.h.

◆ do_dft_parse_

bool votca::xtp::IQM::do_dft_parse_ = false

private

Definition at line 84 of file iqm.h.

◆ do_dft_run_

bool votca::xtp::IQM::do_dft_run_ = false

private

Definition at line 83 of file iqm.h.

◆ do_dftcoupling_

bool votca::xtp::IQM::do_dftcoupling_ = false

private

Definition at line 85 of file iqm.h.

◆ do_gwbse_

bool votca::xtp::IQM::do_gwbse_ = false

private

Definition at line 86 of file iqm.h.

◆ electron_levels_

std::map<std::string, QMState> votca::xtp::IQM::electron_levels_

private

Definition at line 100 of file iqm.h.

◆ gwbse_options_

tools::Property votca::xtp::IQM::gwbse_options_

private

Definition at line 77 of file iqm.h.

◆ hole_levels_

std::map<std::string, QMState> votca::xtp::IQM::hole_levels_

private

Definition at line 99 of file iqm.h.

◆ linkers_

std::map<std::string, QMState> votca::xtp::IQM::linkers_

private

Definition at line 89 of file iqm.h.

◆ singlet_levels_

std::map<std::string, QMState> votca::xtp::IQM::singlet_levels_

private

Definition at line 96 of file iqm.h.

◆ store_dft_

bool votca::xtp::IQM::store_dft_ = false

private

Definition at line 92 of file iqm.h.

◆ store_gw_

bool votca::xtp::IQM::store_gw_ = false

private

Definition at line 93 of file iqm.h.

◆ triplet_levels_

std::map<std::string, QMState> votca::xtp::IQM::triplet_levels_

private

Definition at line 97 of file iqm.h.

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

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

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ addLinkers()

◆ EvalJob()

◆ FillParseMaps()

◆ GetBSECouplingFromProp()

◆ GetDFTCouplingFromProp()

◆ GetElementFromMap()

◆ Identify()

◆ isLinker()

◆ ParseSpecificOptions()

◆ ReadJobFile()

◆ SetJobToFailed()

◆ WriteJobFile()

◆ WriteLoggerToFile()

Member Data Documentation

◆ bsecoupling_options_

◆ dftcoupling_options_

◆ dftpackage_options_

◆ do_bsecoupling_

◆ do_dft_input_

◆ do_dft_parse_

◆ do_dft_run_

◆ do_dftcoupling_

◆ do_gwbse_

◆ electron_levels_

◆ gwbse_options_

◆ hole_levels_

◆ linkers_

◆ singlet_levels_

◆ store_dft_

◆ store_gw_

◆ triplet_levels_