votca 2025.1-dev
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votca::xtp::IEXCITON Class Referencefinal

Evaluates Transition Charge distributions classically. More...

#include <iexcitoncl.h>

Inheritance diagram for votca::xtp::IEXCITON:
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Collaboration diagram for votca::xtp::IEXCITON:
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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
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)

Private Member Functions

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

Private Attributes

double cutoff_
std::map< std::string, QMState > statemap_

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

Evaluates Transition Charge distributions classically.

Evaluates the electrostatic classical coupling between molecules in their excited states. Callname: iexcitoncl

Definition at line 45 of file iexcitoncl.h.

Member Function Documentation

◆ EvalJob()

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

Definition at line 73 of file iexcitoncl.cc.

◆ FillParseMaps()

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

Definition at line 52 of file iexcitoncl.cc.

◆ GetElementFromMap()

QMState votca::xtp::IEXCITON::GetElementFromMap ( const std::string & elementname) const
private

Definition at line 143 of file iexcitoncl.cc.

◆ Identify()

std::string votca::xtp::IEXCITON::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 47 of file iexcitoncl.h.

◆ ParseSpecificOptions()

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

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

Definition at line 44 of file iexcitoncl.cc.

◆ ReadJobFile()

void votca::xtp::IEXCITON::ReadJobFile ( Topology & top)
virtual

Implements votca::xtp::JobCalculator.

Definition at line 220 of file iexcitoncl.cc.

◆ WriteJobFile()

void votca::xtp::IEXCITON::WriteJobFile ( const Topology & top)
virtual

Implements votca::xtp::JobCalculator.

Definition at line 159 of file iexcitoncl.cc.

Member Data Documentation

◆ cutoff_

double votca::xtp::IEXCITON::cutoff_
private

Definition at line 60 of file iexcitoncl.h.

◆ statemap_

std::map<std::string, QMState> votca::xtp::IEXCITON::statemap_
private

Definition at line 61 of file iexcitoncl.h.

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