TABLE OF CONTENTS
- 5. API
- 5.0 Querying Useful Info
- 5.1. Inputs
- Generic input support
- ::pwtk::input
- ::pwtk::input::clear
- ::pwtk::input::print
- ::pwtk::input::printAll
- Cards
- ::pwtk::input::card
- ::pwtk::input::card_w_flags
- ::pwtk::input::card_wo_flags
- ::pwtk::input::cardAppend
- ::pwtk::input::cardClear
- ::pwtk::input::cardContent
- ::pwtk::input::cardFlags
- ::pwtk::input::cardGet
- ::pwtk::input::cardGetContent
- ::pwtk::input::cardGetFlags
- ::pwtk::input::cardGetPWTK
- ::pwtk::input::cardPrepend
- ::pwtk::input::cardPrint
- Namelists
- ::pwtk::input::namelist
- ::pwtk::input::namelist.affix
- ::pwtk::input::namelist.affixGet
- ::pwtk::input::namelist.affixGetAffix
- ::pwtk::input::namelist.affixPrint
- ::pwtk::input::namelist.affixPrintAffix
- ::pwtk::input::namelistAtmSymb2Ityp
- ::pwtk::input::namelistClear
- ::pwtk::input::namelistGet
- ::pwtk::input::namelistGetPWTK
- ::pwtk::input::namelistGetVarNoCase
- ::pwtk::input::namelistGetVarValue
- ::pwtk::input::namelistIfSetVar
- ::pwtk::input::namelistItyp2AtmSymb
- ::pwtk::input::namelistPrint
- Scripts
- ::pwtk::input::script
- ::pwtk::input::scriptAppend
- ::pwtk::input::scriptClear
- ::pwtk::input::scriptGet
- ::pwtk::input::scriptPrepend
- ::pwtk::input::scriptPrint
- Stacking
- Plugins
- Programs
- ::pwtk::load_from
- ::pwtk::qe2pwtk
- all_currents.x input
- band_interpolation.x input
- bands.x input
- bgw2pw.x input
- cp.x input
- cppp.x input
- d3hess.x input
- dos.x input
- dynmat.x input
- hp.x input
- kcw.x input
- ld1.x input
- Linear-response inputs
- matdyn.x input
- molecularpdos.x input
- neb.x input
- ::pwtk::nebi
- ::pwtk::nebi::addImage
- ::pwtk::nebi::addImageCoor_fromPWO
- ::pwtk::nebi::addImageCoor_fromXSF
- ::pwtk::nebi::clear
- ::pwtk::nebi::deleteImageCharges
- ::pwtk::nebi::deleteImages
- ::pwtk::nebi::fixAtoms
- ::pwtk::nebi::fixAtoms1st
- ::pwtk::nebi::fixAtomsLast
- ::pwtk::nebi::fprint
- ::pwtk::nebi::fprint_old
- ::pwtk::nebi::get
- ::pwtk::nebi::getAtmSymbList
- ::pwtk::nebi::getImage
- ::pwtk::nebi::getImageAtmPos
- ::pwtk::nebi::getImageCharge
- ::pwtk::nebi::getImageUnit
- ::pwtk::nebi::getNAtoms
- ::pwtk::nebi::getNImages
- ::pwtk::nebi::getPositions
- ::pwtk::nebi::load_fromNEBI
- ::pwtk::nebi::POSITIONS_fromAXSF
- ::pwtk::nebi::POSITIONS_fromCRD
- ::pwtk::nebi::POSITIONS_fromPATH
- ::pwtk::nebi::replaceImage
- ::pwtk::nebi::setImageCharge
- ::pwtk::nebi::setImageCharges
- ::pwtk::nebi::substituteAtom
- ::pwtk::nebi::substituteAtoms
- ::pwtk::nebi::visualize
- oscdft_et.x input
- oscdft_pp.x input
- ph.x input
- postahc.x input
- pp.x input
- ppacf.x input
- pprism.x input
- projwfc.x input
- pw.x input
- ::pwtk::pwi
- ::pwtk::pwi::aA
- ::pwtk::pwi::abc2celldm
- ::pwtk::pwi::alat
- ::pwtk::pwi::ATOMIC_POSITIONS_fromCRD
- ::pwtk::pwi::ATOMIC_POSITIONS_fromPWO
- ::pwtk::pwi::ATOMIC_POSITIONS_fromXSF
- ::pwtk::pwi::cC
- ::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromPWO
- ::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF
- ::pwtk::pwi::CELL_PARAMETERS_fromPWO
- ::pwtk::pwi::CELL_PARAMETERS_fromXSF
- ::pwtk::pwi::celldm3
- ::pwtk::pwi::clear
- ::pwtk::pwi::deleteAtoms
- ::pwtk::pwi::deleteAtoms1st
- ::pwtk::pwi::deleteAtomsLast
- ::pwtk::pwi::deleteAtomsRange
- ::pwtk::pwi::dipoleCorr
- ::pwtk::pwi::disableDipoleCorr
- ::pwtk::pwi::displaceAtoms
- ::pwtk::pwi::filterAtomicSpecies
- ::pwtk::pwi::fixAtoms
- ::pwtk::pwi::fixAtoms1st
- ::pwtk::pwi::fixAtomsLast
- ::pwtk::pwi::fixAtomsRange
- ::pwtk::pwi::fprint
- ::pwtk::pwi::get
- ::pwtk::pwi::getAllAtomicLabels
- ::pwtk::pwi::getAtmPos
- ::pwtk::pwi::getAtmPosSegment
- ::pwtk::pwi::getAtmPosUnit
- ::pwtk::pwi::getAtmSymbList
- ::pwtk::pwi::getAtomicLabels
- ::pwtk::pwi::getNAtoms
- ::pwtk::pwi::getNTyp
- ::pwtk::pwi::getPrimVec
- ::pwtk::pwi::getXSF
- ::pwtk::pwi::getXSFPrimCoor
- ::pwtk::pwi::getXSFPrimVec
- ::pwtk::pwi::ibrav
- ::pwtk::pwi::incrVacuum
- ::pwtk::pwi::insertAtoms
- ::pwtk::pwi::load_fromPWI
- ::pwtk::pwi::reduceConvThr
- ::pwtk::pwi::replaceCoor
- ::pwtk::pwi::setNAtoms
- ::pwtk::pwi::substituteAtmType
- ::pwtk::pwi::substituteAtom
- ::pwtk::pwi::substituteAtoms
- ::pwtk::pwi::supercell
- ::pwtk::pwi::supercell_fccHKL
- ::pwtk::pwi::supercell_slab
- ::pwtk::pwi::tabulateStructs
- ::pwtk::pwi::visualize
- pw2bgw.x input
- pw2gw.x input
- pw2wannier90.x input
- pwcond.x input
- q2r.x input
- turbo_davidson.x input
- turbo_eels.x input
- turbo_lanczos.x input
- turbo_magnon.x input
- turbo_spectrum.x input
- 5.2. Outputs
- dynmat.x output
- neb.x output
- ::pwtk::nebo
- ::pwtk::nebo::getCI
- ::pwtk::nebo::getEact
- ::pwtk::nebo::getInterImageDist
- ::pwtk::nebo::getNImages
- ::pwtk::nebo::getPathLength
- ::pwtk::nebo::getRevRev
- ::pwtk::path
- pw.x output
- ::pwtk::pwo
- ::pwtk::pwo::alat
- ::pwtk::pwo::bfgs_converged
- ::pwtk::pwo::conv_thr
- ::pwtk::pwo::dipole
- ::pwtk::pwo::ecutrho
- ::pwtk::pwo::ecutwfc
- ::pwtk::pwo::efermi
- ::pwtk::pwo::etot
- ::pwtk::pwo::etot_conv_thr
- ::pwtk::pwo::forc_conv_thr
- ::pwtk::pwo::getAtmPos
- ::pwtk::pwo::getAtmPosSegment
- ::pwtk::pwo::getAtmPosUnit
- ::pwtk::pwo::getForces
- ::pwtk::pwo::getNAtoms
- ::pwtk::pwo::getPrimVec
- ::pwtk::pwo::getPrimVecUnit
- ::pwtk::pwo::getStruct
- ::pwtk::pwo::getStructData
- ::pwtk::pwo::getXSF
- ::pwtk::pwo::getXSFPrimCoor
- ::pwtk::pwo::getXSFPrimVec
- ::pwtk::pwo::ibrav
- ::pwtk::pwo::job_done
- ::pwtk::pwo::listing
- ::pwtk::pwo::listingPrint
- ::pwtk::pwo::mixing_beta
- ::pwtk::pwo::nat
- ::pwtk::pwo::nbnd
- ::pwtk::pwo::nelec
- ::pwtk::pwo::ntyp
- ::pwtk::pwo::press
- ::pwtk::pwo::scferr
- ::pwtk::pwo::sortFiles
- ::pwtk::pwo::tabulateStructs
- ::pwtk::pwo::totene
- ::pwtk::pwo::toteneLine
- ::pwtk::pwo::totfor
- ::pwtk::pwo::totforLine
- ::pwtk::pwo::totmag
- ::pwtk::pwo::volume
- ::pwtk::pwo::xc
- 5.3. Run Calculations
- 5.3.1. Run Programs (plain way)
- 5.3.2. Run Supported Programs (aka runCmd)
- ::pwtk::dryrunCP
- ::pwtk::dryrunNEB
- ::pwtk::dryrunPW
- ::pwtk::one_atom_dryrunPW
- ::pwtk::rerunCP
- ::pwtk::rerunDAVIDSON
- ::pwtk::rerunEELS
- ::pwtk::rerunLANCZOS
- ::pwtk::rerunMAGNON
- ::pwtk::rerunNEB
- ::pwtk::rerunPH
- ::pwtk::rerunPW
- ::pwtk::rerunXX
- ::pwtk::runALL_CURRENTS
- ::pwtk::runBAND_INTERPOLATION
- ::pwtk::runBANDS
- ::pwtk::runBGW2PW
- ::pwtk::runCP
- ::pwtk::runCPPP
- ::pwtk::runD3HESS
- ::pwtk::runDAVIDSON
- ::pwtk::runDOS
- ::pwtk::runDYNMAT
- ::pwtk::runEELS
- ::pwtk::runHP
- ::pwtk::runKCW
- ::pwtk::runLANCZOS
- ::pwtk::runLD1
- ::pwtk::runMAGNON
- ::pwtk::runMATDYN
- ::pwtk::runMOLECULARPDOS
- ::pwtk::runMOPDOS
- ::pwtk::runNEB
- ::pwtk::runOSCDFT_ET
- ::pwtk::runOSCDFT_PP
- ::pwtk::runPH
- ::pwtk::runPOSTAHC
- ::pwtk::runPP
- ::pwtk::runPPACF
- ::pwtk::runPPRISM
- ::pwtk::runPROJWFC
- ::pwtk::runPW
- ::pwtk::runPW2BGW
- ::pwtk::runPW2GW
- ::pwtk::runPW2WANNIER90
- ::pwtk::runPW_remedy
- ::pwtk::runPWCOND
- ::pwtk::runQ2R
- ::pwtk::runSPECTRUM
- ::pwtk::runXX
- 5.3.3. Run Modifiers
- 5.3.4. Run Utilities
- neb.x utilities
- ::pwtk::auto_neb
- ::pwtk::fast_neb
- ::pwtk::FASTNEB
- ::pwtk::manual_neb
- ::pwtk::neb_refine
- ::pwtk::neb_refine_auto
- ::pwtk::neb_refine_merge
- ::pwtk::re_spin_neb
- ::pwtk::SPINNEB
- pw.x and cp.x utilities
- 5.3.5. Background and Remote and Delayed Execution
- Background Execution
- Delayed Execution
- Remote Execution
- 5.3.6. Run Auxiliaries
- ::pwtk::backup_io
- ::pwtk::bin_query
- ::pwtk::checkForError
- ::pwtk::findExecutable
- ::pwtk::getExecutable
- ::pwtk::ihandle
- ::pwtk::input_handle
- ::pwtk::job_done
- 5.3.7. Propagate
- 5.4. Directories and Pseudopotentials
- ::pwtk::bin_dir
- ::pwtk::outdir
- ::pwtk::outdir_clean
- ::pwtk::outdir_create
- ::pwtk::outdir_postfix
- ::pwtk::outdir_prefix
- ::pwtk::outdir_prefix_append
- ::pwtk::outdir_query
- ::pwtk::pseudo_auto_download
- ::pwtk::pseudo_dir
- ::pwtk::pseudo_download
- ::pwtk::wfcdir
- ::pwtk::wfcdir_clean
- ::pwtk::wfcdir_create
- ::pwtk::wfcdir_postfix
- ::pwtk::wfcdir_prefix
- ::pwtk::wfcdir_prefix_append
- ::pwtk::wfcdir_query
- 5.5. Executions
- ::pwtk::container
- ::pwtk::nice
- ::pwtk::postfix
- ::pwtk::prefix
- ::pwtk::prog
- ::pwtk::serial_postfix
- ::pwtk::serial_prefix
- Individual Executables
- 5.6. Structural Utilities
- generic_struct_utils
- ::pwtk::atmPosTo
- ::pwtk::atmPosToBarycenter
- ::pwtk::atmPosToCartesian
- ::pwtk::atmPosToCoor
- ::pwtk::atmPosToCrystal
- ::pwtk::barycenter
- ::pwtk::boundingBox
- ::pwtk::boxify
- ::pwtk::boxifyCell
- ::pwtk::boxSize
- ::pwtk::coorToAtmPos
- ::pwtk::coorToCartesian
- ::pwtk::coorToCrystal
- ::pwtk::deleteCoor
- ::pwtk::deleteCoorRange
- ::pwtk::formatAtmPos
- ::pwtk::formatCoor
- ::pwtk::getAtmPosSegment
- ::pwtk::getNAtoms
- ::pwtk::Kmeshize
- ::pwtk::latvec2Dto3D
- ::pwtk::latvec3Dto2D
- ::pwtk::m2cell
- ::pwtk::matricize
- ::pwtk::purifyCoor
- ::pwtk::purifyVec
- ::pwtk::replaceAtom
- ::pwtk::scaleAtmPos
- ::pwtk::scaleCoor
- ::pwtk::scaleVec
- ::pwtk::shiftAtmPos
- ::pwtk::shiftCoor
- ::pwtk::supercell2D
- ::pwtk::supercell3D
- ::pwtk::vecFromTo
- nebi_struct_utils
- pwi_struct_utils
- smiles
- xsf_struct_utils
- 5.7. Workflows
- BADER
- CALCMOL
- DIFDEN
- ::pwtk::difden
- ::pwtk::difden::DIFDEN
- ::pwtk::difden::run
- ::pwtk::difden::segmentSpecialization
- ::pwtk::difden_run
- ::pwtk::difden_segmentSpec
- EOS
- ::pwtk::eos
- ::pwtk::eos::EOS
- ::pwtk::eos::findMinimum
- ::pwtk::eos::ibrav2lattice
- ::pwtk::eos::run
- ::pwtk::eos_run
- FLO
- NEB
- PDOS
- ::pwtk::ldos_fullplot
- ::pwtk::ldos_multiplot
- ::pwtk::ldos_plot
- ::pwtk::orbitalGroup
- ::pwtk::pdos_atm_files
- ::pwtk::pdos_fullplot
- ::pwtk::pdos_multiplot
- ::pwtk::pdos_plot
- ::pwtk::pdos_run
- ::pwtk::sumldos
- ::pwtk::sumldosFiles
- ::pwtk::sumpdos
- ::pwtk::sumpdosFiles
- PSEUDO
- SBCO
- SimpleWorkflows
- 5.8. Parameter Scans
- ::pwtk::finish
- ::pwtk::heatmap
- ::pwtk::multiplot
- ::pwtk::plot
- ::pwtk::scanpar
- ::pwtk::splot
- ::pwtk::write
- 5.9. Batch Queuing
- ::pwtk::ll
- ::pwtk::LL
- ::pwtk::ll_clear
- ::pwtk::ll_fprint
- ::pwtk::ll_get
- ::pwtk::ll_head
- ::pwtk::ll_profile
- ::pwtk::ll_profileDefault
- ::pwtk::ll_pwtk_profile
- ::pwtk::ll_pwtk_profileDefault
- ::pwtk::ll_tail
- ::pwtk::lsf
- ::pwtk::LSF
- ::pwtk::lsf::optionParser
- ::pwtk::lsf_clear
- ::pwtk::lsf_fprint
- ::pwtk::lsf_get
- ::pwtk::lsf_head
- ::pwtk::lsf_profile
- ::pwtk::lsf_profileDefault
- ::pwtk::lsf_pwtk_profile
- ::pwtk::lsf_pwtk_profileDefault
- ::pwtk::lsf_tail
- ::pwtk::pbs
- ::pwtk::PBS
- ::pwtk::pbs_clear
- ::pwtk::pbs_fprint
- ::pwtk::pbs_get
- ::pwtk::pbs_head
- ::pwtk::pbs_profile
- ::pwtk::pbs_profileDefault
- ::pwtk::pbs_pwtk_profile
- ::pwtk::pbs_pwtk_profileDefault
- ::pwtk::pbs_tail
- ::pwtk::sh
- ::pwtk::slurm
- ::pwtk::SLURM
- ::pwtk::slurm::optionParser
- ::pwtk::slurm_clear
- ::pwtk::slurm_fprint
- ::pwtk::slurm_get
- ::pwtk::slurm_head
- ::pwtk::slurm_profile
- ::pwtk::slurm_profileDefault
- ::pwtk::slurm_pwtk_profile
- ::pwtk::slurm_pwtk_profileDefault
- ::pwtk::slurm_tail
- Queue-generic-API
- 5.A. Plotting
- Gnuplot
- ::pwtk::gp
- ::pwtk::gp::get_term
- ::pwtk::gp::gp2pwtk
- ::pwtk::gp::multiplot
- ::pwtk::gp::new_page_multiplot
- ::pwtk::gp::new_page_plot
- ::pwtk::gp::plot
- plot::add
- plot::clear
- plot::constructor
- plot::dump
- plot::exec
- plot::new_page
- plot::options
- plot::outputs
- plot::plot
- plot::unset
- plot::write
- ::pwtk::gp::pwtk2gp
- ::pwtk::gp::pwtk_terminals
- ::pwtk::gp::splot
- ::pwtk::gp::term_ok
- ::pwtk::gp::term_usable
- ::pwtk::gp::terminals
- gp
- LaTeX
- XCrySDen
- 5.B. Miscellaneous
- Atoms
- Conditionals
- Evals-Execs-Errors
- FileUtilities
- ::pwtk::cat
- ::pwtk::egrep
- ::pwtk::egrep_field
- ::pwtk::file_backup
- ::pwtk::fileMustExist
- ::pwtk::grep
- ::pwtk::grep_field
- ::pwtk::headname
- ::pwtk::lineread
- ::pwtk::readFile
- ::pwtk::trim_prefix
- ::pwtk::writeFile
- Images
- Lists
- Math
- MathParser
- ::pwtk::ATOMIC_POSITIONS_math_parser
- ::pwtk::ATOMIC_SPECIES_math_parser
- ::pwtk::card_math_parser
- ::pwtk::CELL_PARAMETERS_math_parser
- ::pwtk::evalExpr
- ::pwtk::f2c_number
- ::pwtk::is_double
- ::pwtk::is_expr
- ::pwtk::is_int
- ::pwtk::is_true
- ::pwtk::mathParser
- ::pwtk::queryMathParsing
- ::pwtk::vecMathParser
- Messaging
- ::pwtk::deprecated
- ::pwtk::fprint
- ::pwtk::infoMsg
- ::pwtk::print
- ::pwtk::printTitle
- ::pwtk::procName
- ::pwtk::redirect
- ::pwtk::redirect_stderr_to
- ::pwtk::redirect_stdout_to
- Processes
- QE-AutoInputs
- Quoting
- Sequences
- ::pwtk::doubleSeq
- ::pwtk::expandSequence
- ::pwtk::intSeq
- ::pwtk::parseIndex1
- ::pwtk::parseRangeString
- ::pwtk::seq
- TextUtilities
- Time
- Types
- Variables
- Viewers
- ::pwtk
- Deprecated
- ::pwtk::relaxPW
- ::pwtk::relaxPW_fromXSF
- ::pwtk::restartPW_fromPWIandPWO
- ::pwtk::runFLO
- ::pwtk::runPW_fromXSF
- ::pwtk::vc_relaxPW
- ::pwtk::vc_relaxPW_fromXSF
- Internals
- ::fnml
- ::pwtk::cardL2regexp
- ::pwtk::checkOType_
- ::pwtk::checkOTypeStrict_
- ::pwtk::debug
- ::pwtk::dir_clean_
- ::pwtk::dummy
- ::pwtk::dumpVars
- ::pwtk::engine_
- ::pwtk::eos::init_
- ::pwtk::eos::parseEOS_
- ::pwtk::expandSOpts
- ::pwtk::firstWord
- ::pwtk::getNonEmptyLine
- ::pwtk::gp::expandOptions
- ::pwtk::gp::multiplot_array
- ::pwtk::gp::orient
- ::pwtk::gp::osize
- ::pwtk::gp::output
- ::pwtk::gp::pause_
- ::pwtk::input::appendInput_
- ::pwtk::input::defaultVarValue_
- ::pwtk::input::fprint_
- ::pwtk::input::namelistParse_
- ::pwtk::int_in_range1_
- ::pwtk::ll::init
- ::pwtk::lsf::init
- ::pwtk::lunique
- ::pwtk::neb_refine_exe_
- ::pwtk::nebi::deleteImage_
- ::pwtk::nebi::image_in_range_
- ::pwtk::nmlL2regexp
- ::pwtk::normalizeSOpt
- ::pwtk::parseKnownOpt_
- ::pwtk::parseOpt_
- ::pwtk::pbs::init
- ::pwtk::pdos_kresolved
- ::pwtk::pdos_spin
- ::pwtk::phi::input_
- ::pwtk::propagate_dump
- ::pwtk::pseudo::ecutwfcFromPPFile
- ::pwtk::pseudo::elemFromPPName
- ::pwtk::pseudo::getA
- ::pwtk::pseudo::minimalSetup
- ::pwtk::pseudo::needDual
- ::pwtk::pseudo::typeFromPPName
- ::pwtk::queue::optionParser
- ::pwtk::queue::part_
- ::pwtk::queue::setProfile_
- ::pwtk::readCards
- ::pwtk::readNamelists
- ::pwtk::readNml
- ::pwtk::readNml_w_affix
- ::pwtk::remote_exec
- ::pwtk::report_
- ::pwtk::sh::init
- ::pwtk::slurm::init
- ::pwtk::test
- ::pwtk::test
- ::pwtk::trimCardFlag
- ::pwtk::trimImplicitOpts_
- ::pwtk::vc-relaxPrintout_
- ::pwtk::vc-relaxSubsequent_
- ::pwtk::xrelax_
- ::pwtk::xrelaxArgs_
- @
5. API
DESCRIPTION
Description of PWTK's application programming interface.