votca
2024.2-dev
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votca
xtp
EQM
votca::xtp::EQM Member List
This is the complete list of members for
votca::xtp::EQM
, including all inherited members.
Calculator
()=default
votca::tools::Calculator
CleanUp
()
votca::xtp::EQM
inline
coutMutex_
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
CustomizeLogger
(QMThread &thread)
votca::xtp::ParallelXJobCalc< std::vector< Job > >
virtual
do_dft_input_
votca::xtp::EQM
private
do_dft_parse_
votca::xtp::EQM
private
do_dft_run_
votca::xtp::EQM
private
do_esp_
votca::xtp::EQM
private
do_gwbse_
votca::xtp::EQM
private
esp_options_
votca::xtp::EQM
private
EvalJob
(const Topology &top, Job &job, QMThread &opThread)
votca::xtp::EQM
votca::xtp::ParallelXJobCalc< std::vector< Job > >::EvalJob
(const Topology &top, Job &job, QMThread &thread)=0
votca::xtp::ParallelXJobCalc< std::vector< Job > >
pure virtual
Evaluate
(const Topology &top) final
votca::xtp::ParallelXJobCalc< std::vector< Job > >
virtual
EvaluateFrame
(const Topology &top)
votca::xtp::JobCalculator
inline
gwbse_options_
votca::xtp::EQM
private
Identify
() const
votca::xtp::EQM
inline
virtual
Initialize
(const tools::Property &opt) final
votca::xtp::JobCalculator
inline
virtual
Job
typedef
votca::xtp::ParallelXJobCalc< std::vector< Job > >
JobCalculator
()=default
votca::xtp::JobCalculator
jobfile_
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
LockCout
()
votca::xtp::ParallelXJobCalc< std::vector< Job > >
inline
LockLog
()
votca::xtp::ParallelXJobCalc< std::vector< Job > >
inline
logMutex_
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
mapfile_
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
maverick_
votca::tools::Calculator
protected
nThreads_
votca::tools::Calculator
protected
openmp_threads_
votca::xtp::JobCalculator
protected
Package
() const final
votca::xtp::JobCalculator
inline
virtual
package_options_
votca::xtp::EQM
private
ParallelXJobCalc
()=default
votca::xtp::ParallelXJobCalc< std::vector< Job > >
ParseCommonOptions
(const tools::Property &options)
votca::xtp::ParallelXJobCalc< std::vector< Job > >
private
ParseOptions
(const tools::Property &opt) final
votca::xtp::ParallelXJobCalc< std::vector< Job > >
inline
virtual
ParseSpecificOptions
(const tools::Property &user_options)
votca::xtp::EQM
protected
virtual
progObs_
votca::xtp::JobCalculator
protected
ReadJobFile
(Topology &)
votca::xtp::EQM
inline
virtual
Result
typedef
votca::xtp::ParallelXJobCalc< std::vector< Job > >
SetJobToFailed
(Job::JobResult &jres, Logger &pLog, const std::string &errormessage)
votca::xtp::EQM
private
setnThreads
(Index nThreads)
votca::tools::Calculator
inline
setOpenMPThreads
(Index ompthreads)
votca::xtp::JobCalculator
inline
setProgObserver
(ProgObserver< std::vector< Job > > *obs)
votca::xtp::JobCalculator
inline
UnlockCout
()
votca::xtp::ParallelXJobCalc< std::vector< Job > >
inline
UnlockLog
()
votca::xtp::ParallelXJobCalc< std::vector< Job > >
inline
UpdateDFTOptions
(const tools::Property &options)
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
UpdateGWBSEOptions
(const tools::Property &options)
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
WriteJobFile
(const Topology &top)
votca::xtp::EQM
virtual
WriteLoggerToFile
(const std::string &logfile, Logger &logger)
votca::xtp::EQM
private
XJobs_
votca::xtp::ParallelXJobCalc< std::vector< Job > >
protected
~Calculator
()=default
votca::tools::Calculator
virtual
~JobCalculator
() override=default
votca::xtp::JobCalculator
~ParallelXJobCalc
() override=default
votca::xtp::ParallelXJobCalc< std::vector< Job > >
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