PWTK 3.1 -- Scripting Interface for Quantum ESPRESSO

PWTKSections

TABLE OF CONTENTS

• 5. API
• 5.0 Querying Useful Info
• ::pwtk::report
• 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
• ::pwtk::input::load_state
• ::pwtk::input::peek
• ::pwtk::input::pop
• ::pwtk::input::push
• ::pwtk::input::pushpop
• ::pwtk::input::stack_level
• Plugins
• ARTN input
• ::pwtk::artn
• ::pwtk::artn::artn
• ::pwtk::artn::clear
• ::pwtk::artn::fprint
• ::pwtk::artn::get
• ::pwtk::artn::load_artn.in
• ::pwtk::artn::save_artn.in
• ENVIRON input
• ::pwtk::environ
• ::pwtk::environ::clear
• ::pwtk::environ::environ
• ::pwtk::environ::fprint
• ::pwtk::environ::get
• ::pwtk::environ::load_environ.in
• ::pwtk::environ::save_environ.in
• OSCDFT input
• ::pwtk::oscdft
• ::pwtk::oscdft::clear
• ::pwtk::oscdft::fprint
• ::pwtk::oscdft::get
• ::pwtk::oscdft::load_oscdft.in
• ::pwtk::oscdft::oscdft
• ::pwtk::oscdft::save_oscdft.in
• Programs
• ::pwtk::load_from
• ::pwtk::qe2pwtk
• all_currents.x input
• ::pwtk::all_curri
• ::pwtk::all_curri::clear
• ::pwtk::all_curri::fprint
• ::pwtk::all_curri::get
• ::pwtk::all_curri::load_fromALL_CURRI
• band_interpolation.x input
• ::pwtk::band_inti
• ::pwtk::band_inti::clear
• ::pwtk::band_inti::fprint
• ::pwtk::band_inti::get
• ::pwtk::band_inti::load_fromBAND_INTI
• bands.x input
• ::pwtk::bi
• ::pwtk::bi::clear
• ::pwtk::bi::fprint
• ::pwtk::bi::get
• ::pwtk::bi::load_fromBI
• bgw2pw.x input
• ::pwtk::bgw2pwi
• ::pwtk::bgw2pwi::clear
• ::pwtk::bgw2pwi::fprint
• ::pwtk::bgw2pwi::get
• ::pwtk::bgw2pwi::load_fromBGW2PWI
• cp.x input
• ::pwtk::cpi
• ::pwtk::cpi::clear
• ::pwtk::cpi::fprint
• ::pwtk::cpi::get
• ::pwtk::cpi::getAtmSymbList
• ::pwtk::cpi::load_fromCPI
• ::pwtk::cpi::visualize
• cppp.x input
• ::pwtk::cpppi
• ::pwtk::cpppi::clear
• ::pwtk::cpppi::fprint
• ::pwtk::cpppi::get
• ::pwtk::cpppi::load_fromCPPPI
• d3hess.x input
• ::pwtk::d3hessi
• ::pwtk::d3hessi::clear
• ::pwtk::d3hessi::fprint
• ::pwtk::d3hessi::get
• ::pwtk::d3hessi::load_fromD3HESSI
• dos.x input
• ::pwtk::di
• ::pwtk::di::clear
• ::pwtk::di::fprint
• ::pwtk::di::get
• ::pwtk::di::load_fromDI
• dynmat.x input
• ::pwtk::dmi
• ::pwtk::dmi::clear
• ::pwtk::dmi::fprint
• ::pwtk::dmi::get
• ::pwtk::dmi::load_fromDMI
• hp.x input
• ::pwtk::hpi
• ::pwtk::hpi::clear
• ::pwtk::hpi::fprint
• ::pwtk::hpi::get
• ::pwtk::hpi::load_fromHPI
• kcw.x input
• ::pwtk::kcwi
• ::pwtk::kcwi::clear
• ::pwtk::kcwi::fprint
• ::pwtk::kcwi::get
• ::pwtk::kcwi::load_fromKCWI
• ld1.x input
• ::pwtk::ld1i
• ::pwtk::ld1i::clear
• ::pwtk::ld1i::fprint
• ::pwtk::ld1i::get
• ::pwtk::ld1i::load_fromLD1I
• Linear-response inputs
• ::pwtk::lri
• matdyn.x input
• ::pwtk::mdi
• ::pwtk::mdi::clear
• ::pwtk::mdi::fprint
• ::pwtk::mdi::get
• ::pwtk::mdi::getAffix
• ::pwtk::mdi::load_fromMDI
• molecularpdos.x input
• ::pwtk::mpdi
• ::pwtk::mpdi::clear
• ::pwtk::mpdi::fprint
• ::pwtk::mpdi::get
• ::pwtk::mpdi::load_fromMPDI
• 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
• ::pwtk::oscdft_eti
• ::pwtk::oscdft_eti::clear
• ::pwtk::oscdft_eti::fprint
• ::pwtk::oscdft_eti::get
• ::pwtk::oscdft_eti::load_fromOSCDFT_ETI
• oscdft_pp.x input
• ::pwtk::oscdft_ppi
• ::pwtk::oscdft_ppi::clear
• ::pwtk::oscdft_ppi::fprint
• ::pwtk::oscdft_ppi::get
• ::pwtk::oscdft_ppi::load_fromOSCDFT_PPI
• ph.x input
• ::pwtk::phi
• ::pwtk::phi::clear
• ::pwtk::phi::fprint
• ::pwtk::phi::get
• ::pwtk::phi::getAffix
• ::pwtk::phi::getTitle
• ::pwtk::phi::load_fromPHI
• postahc.x input
• ::pwtk::postahci
• ::pwtk::postahci::clear
• ::pwtk::postahci::fprint
• ::pwtk::postahci::get
• ::pwtk::postahci::load_fromPOSTAHCI
• pp.x input
• ::pwtk::ppi
• ::pwtk::ppi::clear
• ::pwtk::ppi::fprint
• ::pwtk::ppi::get
• ::pwtk::ppi::load_fromPPI
• ppacf.x input
• ::pwtk::ppacfi
• ::pwtk::ppacfi::clear
• ::pwtk::ppacfi::fprint
• ::pwtk::ppacfi::get
• ::pwtk::ppacfi::load_fromPPACFI
• pprism.x input
• ::pwtk::pprismi
• ::pwtk::pprismi::clear
• ::pwtk::pprismi::fprint
• ::pwtk::pprismi::get
• ::pwtk::pprismi::load_fromPPRISMI
• projwfc.x input
• ::pwtk::pri
• ::pwtk::pri::clear
• ::pwtk::pri::fprint
• ::pwtk::pri::get
• ::pwtk::pri::load_fromPRI
• 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
• ::pwtk::pw2bgwi
• ::pwtk::pw2bgwi::clear
• ::pwtk::pw2bgwi::fprint
• ::pwtk::pw2bgwi::get
• ::pwtk::pw2bgwi::load_fromPW2BGWI
• pw2gw.x input
• ::pwtk::pw2gwi
• ::pwtk::pw2gwi::clear
• ::pwtk::pw2gwi::fprint
• ::pwtk::pw2gwi::get
• ::pwtk::pw2gwi::load_fromPW2GWI
• pw2wannier90.x input
• ::pwtk::pw2wan90i
• ::pwtk::pw2wan90i::clear
• ::pwtk::pw2wan90i::fprint
• ::pwtk::pw2wan90i::get
• ::pwtk::pw2wan90i::load_fromPW2WAN90I
• pwcond.x input
• ::pwtk::pwcondi
• ::pwtk::pwcondi::clear
• ::pwtk::pwcondi::fprint
• ::pwtk::pwcondi::get
• ::pwtk::pwcondi::load_fromPWCONDI
• q2r.x input
• ::pwtk::q2ri
• ::pwtk::q2ri::clear
• ::pwtk::q2ri::fprint
• ::pwtk::q2ri::get
• ::pwtk::q2ri::getAffix
• ::pwtk::q2ri::load_fromQ2RI
• turbo_davidson.x input
• ::pwtk::davi
• ::pwtk::davi::clear
• ::pwtk::davi::fprint
• ::pwtk::davi::get
• ::pwtk::davi::load_fromDAVI
• turbo_eels.x input
• ::pwtk::eelsi
• ::pwtk::eelsi::clear
• ::pwtk::eelsi::fprint
• ::pwtk::eelsi::get
• ::pwtk::eelsi::load_fromEELSI
• turbo_lanczos.x input
• ::pwtk::lani
• ::pwtk::lani::clear
• ::pwtk::lani::fprint
• ::pwtk::lani::get
• ::pwtk::lani::load_fromLANI
• turbo_magnon.x input
• ::pwtk::magi
• ::pwtk::magi::clear
• ::pwtk::magi::fprint
• ::pwtk::magi::get
• ::pwtk::magi::load_fromMAGI
• turbo_spectrum.x input
• ::pwtk::speci
• ::pwtk::speci::clear
• ::pwtk::speci::fprint
• ::pwtk::speci::get
• ::pwtk::speci::load_fromSPECI
• 5.2. Outputs
• dynmat.x output
• ::pwtk::dmo
• ::pwtk::dmo::vibSpectrum
• ::pwtk::dmo_vibSpectrum
• 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
• ::pwtk::path::energies
• ::pwtk::path::energy
• ::pwtk::path::getNAtoms
• ::pwtk::path::initialize
• ::pwtk::path::nImages
• 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)
• ::pwtk::execute
• ::pwtk::run
• ::pwtk::try_exec
• 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
• ::pwtk::postrun
• ::pwtk::prerun
• ::pwtk::remedy
• ::pwtk::restart
• ::pwtk::stopOnError
• ::pwtk::treatrun
• 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
• ::pwtk::relax
• ::pwtk::relax_fromPWO
• ::pwtk::relax_fromXSF
• ::pwtk::restart_fromIO
• ::pwtk::run_fromPWO
• ::pwtk::run_fromXSF
• ::pwtk::vc-relax
• ::pwtk::vc-relax_fromPWO
• ::pwtk::vc-relax_fromXSF
• 5.3.5. Background and Remote and Delayed Execution
• Background Execution
• Backgrounds
• ::pwtk::bg
• ::pwtk::bg_wait
• Plain run and runXX commands
• ::pwtk::run_id
• ::pwtk::run_ids
• ::pwtk::run_wait
• Thread-pools
• ::pwtk::tpool
• ::pwtk::tpool::constructor
• ::pwtk::tpool::get
• ::pwtk::tpool::job
• ::pwtk::tpool::wait
• Threads
• ::pwtk::thread
• ::pwtk::thread_id
• ::pwtk::thread_ids
• ::pwtk::thread_wait
• Delayed Execution
• ::pwtk::afterDone
• ::pwtk::delayed_eval
• ::pwtk::delayed_eval_finish
• Remote Execution
• ::pwtk::remote
• ::pwtk::remote_get
• ::pwtk::remote_id
• ::pwtk::remote_ids
• ::pwtk::remote_pidwait
• ::pwtk::remote_wait
• Remote auxiliaries
• ::pwtk::can_connect
• ::pwtk::host_is_up
• ::pwtk::rcp
• ::pwtk::remote_pidexists
• ::pwtk::resolve_ssh_alias
• ::pwtk::rexec
• ::pwtk::rexec_bg
• ::pwtk::rmkdir
• ::pwtk::rsync
• ::pwtk::rtclsh
• 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
• ::pwtk::propagate
• ::pwtk::propagate_clear
• 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
• ::pwtk::bands
• ::pwtk::cp
• ::pwtk::dos
• ::pwtk::dynmat
• ::pwtk::hp
• ::pwtk::matdyn
• ::pwtk::molecularpdos
• ::pwtk::neb
• ::pwtk::ph
• ::pwtk::pp
• ::pwtk::projwfc
• ::pwtk::pw
• ::pwtk::q2r
• ::pwtk::turbo_davidson
• ::pwtk::turbo_eels
• ::pwtk::turbo_lanczos
• ::pwtk::turbo_spectrum
• 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
• ::pwtk::nebi::path2imageAtmPos
• ::pwtk::nebi::path2xsf
• pwi_struct_utils
• ::pwtk::pwi::coorToAtmPos
• smiles
• ::pwtk::smi2coor
• ::pwtk::smi2png
• ::pwtk::smi2svg
• ::pwtk::smi2xsf
• ::pwtk::smilesToCoor
• xsf_struct_utils
• ::pwtk::xsf
• ::pwtk::xsf::getAnimsteps
• ::pwtk::xsf::getDim
• ::pwtk::xsf::getNAtoms
• ::pwtk::xsf::getPrimCoor
• ::pwtk::xsf::getPrimCoorUnit
• ::pwtk::xsf::getPrimVec
• ::pwtk::xsf::getPrimVecUnit
• 5.7. Workflows
• BADER
• ::pwtk::cube2bader
• ::pwtk::pp_bader
• ::pwtk::pw_pp_bader
• CALCMOL
• ::pwtk::calcmol
• ::pwtk::spinSetup
• 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
• ::pwtk::flo
• ::pwtk::flo::run
• ::pwtk::flo_run
• 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
• ::pwtk::pseudo
• ::pwtk::pseudo::etot_test
• ::pwtk::pseudo::etot_test_many
• SBCO
• ::pwtk::sbco
• ::pwtk::sbco::postNeb
• ::pwtk::sbco::run
• ::pwtk::sbco::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::SH
• ::pwtk::sh_profile
• ::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
• ::pwtk::queue
• ::pwtk::queue::clear
• ::pwtk::queue::fprint
• ::pwtk::queue::get
• ::pwtk::queue::head
• ::pwtk::queue::init
• ::pwtk::queue::profile
• ::pwtk::queue::profileDefault
• ::pwtk::queue::pwtk_profile
• ::pwtk::queue::pwtk_profileDefault
• ::pwtk::queue::QUEUE
• ::pwtk::queue::submit
• ::pwtk::queue::tail
• 5.A. Plotting
• Gnuplot
• ::pwtk::gp
• ::pwtk::gp::get_term
• ::pwtk::gp::gp2pwtk
• ::pwtk::gp::multiplot
• multiplot::constructor
• multiplot::new_page
• multiplot::plot
• ::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
• splot::constructor
• splot::plot
• ::pwtk::gp::term_ok
• ::pwtk::gp::term_usable
• ::pwtk::gp::terminals
• gp
• LaTeX
• ::pwtk::latex
• ::pwtk::latex::head
• ::pwtk::latex::landscape
• ::pwtk::latex::tabulateFigs
• ::pwtk::latex::tail
• ::pwtk::latex::text
• XCrySDen
• ::pwtk::xcd
• ::pwtk::xcd::makeFigs
• ::pwtk::xcd::newScriptFmt
• ::pwtk::xcd::oldScriptFmt
• ::pwtk::xcd::runScript
• ::pwtk::xcd::scriptHead
• ::pwtk::xcd::scriptTail
• 5.B. Miscellaneous
• Atoms
• ::pwtk::atomRadius
• ::pwtk::atomSymbol
• ::pwtk::isAtomLabel
• Conditionals
• ::pwtk::ifempty
• ::pwtk::ifexist
• ::pwtk::ifnotempty
• ::pwtk::ifnotexist
• Evals-Execs-Errors
• ::pwtk::abort
• ::pwtk::catch_error
• ::pwtk::error
• ::pwtk::eval_in_dir
• ::pwtk::import
• ::pwtk::warning
• 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
• ::pwtk::imageTile
• Lists
• ::pwtk::lequal
• Math
• ::pwtk::invert3x3
• ::pwtk::norm
• ::pwtk::norm3
• 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
• ::pwtk::pid_exists
• ::pwtk::pid_wait
• QE-AutoInputs
• ::pwtk::defineInput4Program
• ::pwtk::definePlugin
• ::pwtk::defineSynonym
• Quoting
• ::pwtk::dquote
• ::pwtk::rangequote
• ::pwtk::squote
• ::pwtk::unquote
• Sequences
• ::pwtk::doubleSeq
• ::pwtk::expandSequence
• ::pwtk::intSeq
• ::pwtk::parseIndex1
• ::pwtk::parseRangeString
• ::pwtk::seq
• TextUtilities
• ::pwtk::cut
• ::pwtk::skipEmptyLines
• ::pwtk::trimAllLines
• ::pwtk::trimIndent
• ::pwtk::trimText
• Time
• ::pwtk::measure_time
• ::pwtk::time2ms
• ::pwtk::time2s
• ::pwtk::time2unit
• Types
• ::pwtk::type
• ::pwtk::type::number
• ::pwtk::type::numberlist
• ::pwtk::type::optionlist
• ::pwtk::type::range
• Variables
• ::pwtk::ifset
• ::pwtk::varvalue
• Viewers
• ::pwtk::display
• ::pwtk::docViewer
• ::pwtk::getViewer
• ::pwtk::imgViewer
• ::pwtk::svgViewer
• ::pwtk
• Deprecated
• ::pwtk::relaxPW
• ::pwtk::relaxPW_fromXSF
• ::pwtk::restartPW_fromPWIandPWO
• ::pwtk::runFLO
• ::pwtk::runPW_fromXSF
• ::pwtk::vc_relaxPW
• ::pwtk::vc_relaxPW_fromXSF
• Internals
• ::fnml
• ::fnml::getContent
• ::fnml::parseContent
• ::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.

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