PWTK 2.0 -- PWscf ToolKit

PWTKSections

TABLE OF CONTENTS

• 4. API
• 4.0. Convenient shortcuts
• List of exported commands
• List of shortcuts
• 4.1. Inputs
• ::pwtk::bi
• ::pwtk::bi::fprint
• ::pwtk::bi::get
• ::pwtk::bi::load_fromBI
• ::pwtk::cpi
• ::pwtk::cpi::clear
• ::pwtk::cpi::fprint
• ::pwtk::cpi::get
• ::pwtk::cpi::load_fromCPI
• ::pwtk::cpi::visualize
• ::pwtk::davi
• ::pwtk::davi::fprint
• ::pwtk::davi::get
• ::pwtk::davi::load_fromDAVI
• ::pwtk::di
• ::pwtk::di::fprint
• ::pwtk::di::get
• ::pwtk::di::load_fromDI
• ::pwtk::dmi
• ::pwtk::dmi::fprint
• ::pwtk::dmi::get
• ::pwtk::dmi::load_fromDMI
• ::pwtk::eelsi
• ::pwtk::eelsi::fprint
• ::pwtk::eelsi::get
• ::pwtk::eelsi::load_fromEELSI
• ::pwtk::hpi
• ::pwtk::hpi::fprint
• ::pwtk::hpi::get
• ::pwtk::hpi::load_fromHPI
• ::pwtk::input
• ::pwtk::input::card
• ::pwtk::input::cardAppend
• ::pwtk::input::cardClear
• ::pwtk::input::cardContent
• ::pwtk::input::cardFlags
• ::pwtk::input::cardGet
• ::pwtk::input::cardGetContent
• ::pwtk::input::cardGetFlags
• ::pwtk::input::cardPreppend
• ::pwtk::input::cardPrint
• ::pwtk::input::clear
• ::pwtk::input::namelist
• ::pwtk::input::namelistAtmSymb2Ityp
• ::pwtk::input::namelistClear
• ::pwtk::input::namelistGet
• ::pwtk::input::namelistGetVarValue
• ::pwtk::input::namelistIfSetVar
• ::pwtk::input::namelistPrint
• ::pwtk::input::print
• ::pwtk::input::printAll
• Stacking
• ::pwtk::input::peek
• ::pwtk::input::pop
• ::pwtk::input::push
• ::pwtk::input::pushpop
• ::pwtk::input::stack_level
• ::pwtk::lani
• ::pwtk::lani::fprint
• ::pwtk::lani::get
• ::pwtk::lani::load_fromLANI
• ::pwtk::lri
• ::pwtk::mdi
• ::pwtk::mdi::fprint
• ::pwtk::mdi::get
• ::pwtk::mdi::getAffix
• ::pwtk::mdi::load_fromMDI
• ::pwtk::mpdi
• ::pwtk::mpdi::fprint
• ::pwtk::mpdi::get
• ::pwtk::mpdi::load_fromMPDI
• ::pwtk::nebi
• ::pwtk::nebi::clear
• ::pwtk::nebi::fprint
• ::pwtk::nebi::fprint_old
• ::pwtk::nebi::get
• ::pwtk::nebi::getAtmSymbList
• ::pwtk::nebi::getImage
• ::pwtk::nebi::getImageUnit
• ::pwtk::nebi::getNImages
• ::pwtk::nebi::load_fromNEBI
• ::pwtk::nebi::setImage
• ::pwtk::nebi::visualize
• ::pwtk::phi
• ::pwtk::phi::clear
• ::pwtk::phi::fprint
• ::pwtk::phi::get
• ::pwtk::phi::getAffix
• ::pwtk::phi::getTitle
• ::pwtk::phi::load_fromPHI
• ::pwtk::ppi
• ::pwtk::ppi::fprint
• ::pwtk::ppi::get
• ::pwtk::ppi::load_fromPPI
• ::pwtk::pri
• ::pwtk::pri::fprint
• ::pwtk::pri::get
• ::pwtk::pri::load_fromPRI
• ::pwtk::pwi
• ::pwtk::pwi::alat
• ::pwtk::pwi::ATOMIC_POSITIONS_fromPWO
• ::pwtk::pwi::ATOMIC_POSITIONS_fromXSF
• ::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::deleteAtomsRange
• ::pwtk::pwi::disableDipoleCorr
• ::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::getAtmPosSegment
• ::pwtk::pwi::getAtomicLabels
• ::pwtk::pwi::ibrav
• ::pwtk::pwi::insertAtoms
• ::pwtk::pwi::load_fromPWI
• ::pwtk::pwi::reduceConvThr
• ::pwtk::pwi::replaceCoor
• ::pwtk::pwi::setNAtoms
• ::pwtk::pwi::substituteAtmType
• ::pwtk::pwi::tabulateStructs
• ::pwtk::pwi::visualize
• ::pwtk::q2ri
• ::pwtk::q2ri::fprint
• ::pwtk::q2ri::get
• ::pwtk::q2ri::getAffix
• ::pwtk::q2ri::load_fromQ2RI
• ::pwtk::speci
• ::pwtk::speci::fprint
• ::pwtk::speci::get
• ::pwtk::speci::load_fromSPECI
• 4.2. Outputs
• ::pwtk::pwo
• ::pwtk::pwo::alat
• ::pwtk::pwo::bfgs_converged
• ::pwtk::pwo::dipole
• ::pwtk::pwo::efermi
• ::pwtk::pwo::etot
• ::pwtk::pwo::job_done
• ::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
• 4.3. RunCalculations
• ::pwtk::dryrunCP
• ::pwtk::dryrunNEB
• ::pwtk::dryrunPW
• ::pwtk::rerunCP
• ::pwtk::rerunDAVIDSON
• ::pwtk::rerunEELS
• ::pwtk::rerunLANCZOS
• ::pwtk::rerunNEB
• ::pwtk::rerunPH
• ::pwtk::rerunPW
• ::pwtk::run
• ::pwtk::runBANDS
• ::pwtk::runCP
• ::pwtk::runDAVIDSON
• ::pwtk::runDOS
• ::pwtk::runDYNMAT
• ::pwtk::runEELS
• ::pwtk::runHP
• ::pwtk::runLANCZOS
• ::pwtk::runMATDYN
• ::pwtk::runMOLECULARPDOS
• ::pwtk::runMOPDOS
• ::pwtk::runNEB
• ::pwtk::runPH
• ::pwtk::runPP
• ::pwtk::runPROJWFC
• ::pwtk::runPW
• ::pwtk::runPW_remedy
• ::pwtk::runQ2R
• ::pwtk::runSPECTRUM
• RunAuxiliaries
• ::pwtk::bin_query
• ::pwtk::checkForError
• ::pwtk::findExecutable
• ::pwtk::ihandle
• ::pwtk::input_handle
• ::pwtk::remote_exec
• ::pwtk::restart
• ::pwtk::stopOnError
• RunUtilities
• ::pwtk::::pwtk::runPW_fromXSF
• ::pwtk::relaxPW
• ::pwtk::relaxPW_fromXSF
• ::pwtk::restartPW_fromPWIandPWO
• ::pwtk::vc_relaxPW
• ::pwtk::vc_relaxPW_fromXSF
• 4.4. Directories
• ::pwtk::bin_dir
• ::pwtk::outdir
• ::pwtk::outdir_clean
• ::pwtk::outdir_create
• ::pwtk::outdir_postfix
• ::pwtk::outdir_prefix
• ::pwtk::outdir_query
• ::pwtk::pseudo_dir
• ::pwtk::wfcdir
• ::pwtk::wfcdir_clean
• ::pwtk::wfcdir_create
• ::pwtk::wfcdir_postfix
• ::pwtk::wfcdir_prefix
• ::pwtk::wfcdir_query
• 4.5. Executables
• ::pwtk::bands
• ::pwtk::cp
• ::pwtk::dos
• ::pwtk::dynmat
• ::pwtk::hp
• ::pwtk::matdyn
• ::pwtk::molecularpdos
• ::pwtk::neb
• ::pwtk::ph
• ::pwtk::postfix
• ::pwtk::pp
• ::pwtk::prefix
• ::pwtk::prog
• ::pwtk::projwfc
• ::pwtk::pw
• ::pwtk::q2r
• ::pwtk::serial_prefix
• ::pwtk::turbo_davidson
• ::pwtk::turbo_eels
• ::pwtk::turbo_lanczos
• ::pwtk::turbo_spectrum
• 4.6. StructuralUtilities
• ::pwtk::xsf
• generic_struct_utils
• ::pwtk::atmPosToCoor
• ::pwtk::coorToAtmPos
• ::pwtk::deleteCoor
• ::pwtk::deleteCoorRange
• ::pwtk::getNAtoms
• ::pwtk::norm
• ::pwtk::norm3
• ::pwtk::purifyCoor
• ::pwtk::purifyVec
• ::pwtk::scaleAtmPos
• ::pwtk::scaleCoor
• ::pwtk::scaleVec
• ::pwtk::shiftAtmPos
• ::pwtk::shiftCoor
• pwi_struct_utils
• ::pwtk::pwi::coorToAtmPos
• ::pwtk::pwi::getAtmPos
• ::pwtk::pwi::getAtmSymbList
• ::pwtk::pwi::getNAtoms
• ::pwtk::pwi::getNTyp
• ::pwtk::pwi::getPrimVec
• ::pwtk::pwi::getXSF
• ::pwtk::pwi::getXSFPrimCoor
• ::pwtk::pwi::getXSFPrimVec
• pwo_struct_utils
• ::pwtk::pwo::getAtmPos
• ::pwtk::pwo::getNAtoms
• ::pwtk::pwo::getPrimVec
• ::pwtk::pwo::getStruct
• ::pwtk::pwo::getStructData
• ::pwtk::pwo::getXSF
• ::pwtk::pwo::getXSFPrimCoor
• ::pwtk::pwo::getXSFPrimVec
• xsf_struct_utils
• ::pwtk::xsf::getDim
• ::pwtk::xsf::getNAtoms
• ::pwtk::xsf::getPrimCoor
• ::pwtk::xsf::getPrimCoorUnit
• ::pwtk::xsf::getPrimVec
• ::pwtk::xsf::getPrimVecUnit
• 4.7. HigherLevelTasks
• ::pwtk::calcmol
• ::pwtk::spinSetup
• ::pwtk::difden
• ::pwtk::difden::DIFDEN
• ::pwtk::difden::run
• ::pwtk::difden::segmentSpecialization
• ::pwtk::eos
• ::pwtk::eos::EOS
• ::pwtk::eos::findMinimum
• ::pwtk::eos::run
• ::pwtk::flo
• ::pwtk::flo::run
• ::pwtk::runFLO
• 4.8. Miscellaneous
• ABC...
• ::pwtk::abort
• ::pwtk::backup_io
• ::pwtk::deprecated
• ::pwtk::error
• ::pwtk::import
• ::pwtk::is_double
• ::pwtk::is_expr
• ::pwtk::is_int
• ::pwtk::is_true
• ::pwtk::parseRangeString
• ::pwtk::print
• ::pwtk::printTitle
• ::pwtk::seq
• ::pwtk::varvalue
• ::pwtk::warning
• FileUtilities
• ::pwtk::egrep
• ::pwtk::egrep_field
• ::pwtk::file_backup
• ::pwtk::fileMustExist
• ::pwtk::grep
• ::pwtk::grep_field
• ::pwtk::headname
• ::pwtk::lineread
• ::pwtk::readFile
• ::pwtk::writeFile
• MathParser
• ::pwtk::ATOMIC_POSITIONS_math_parser
• ::pwtk::card_math_parser
• ::pwtk::CELL_PARAMETERS_math_parser
• ::pwtk::evalExpr
• ::pwtk::f2c_number
• ::pwtk::mathParser
• ::pwtk::queryMathParsing
• 4.9. Queuing
• ::pwtk::ll
• ::pwtk::LL
• ::pwtk::ll_profile
• ::pwtk::lsf
• ::pwtk::LSF
• ::pwtk::lsf_profile
• ::pwtk::sh
• ::pwtk::sh::init
• ::pwtk::sh::submit
• ::pwtk::slurm
• ::pwtk::SLURM
• ::pwtk::slurm_profile
• generic-API
• ::pwtk::queue
• ::pwtk::queue::clear
• ::pwtk::queue::fprint
• ::pwtk::queue::get
• ::pwtk::queue::getBody
• ::pwtk::queue::getHead
• ::pwtk::queue::getScript
• ::pwtk::queue::getSpecs
• ::pwtk::queue::getTail
• ::pwtk::queue::getVar
• ::pwtk::queue::init
• ::pwtk::queue::print
• ::pwtk::queue::profile
• ::pwtk::queue::profileDefault
• ::pwtk::queue::QUEUE
• ::pwtk::queue::rerunNEB
• ::pwtk::queue::rerunPH
• ::pwtk::queue::rerunPW
• ::pwtk::queue::run
• ::pwtk::queue::runBANDS
• ::pwtk::queue::runDOS
• ::pwtk::queue::runDYNMAT
• ::pwtk::queue::runMOLECULARPDOS
• ::pwtk::queue::runMOPDOS
• ::pwtk::queue::runNEB
• ::pwtk::queue::runPH
• ::pwtk::queue::runPP
• ::pwtk::queue::runPROJWFC
• ::pwtk::queue::runPW
• ::pwtk::queue::setHead
• ::pwtk::queue::setSpecs
• ::pwtk::queue::setTail
• ::pwtk::queue::setVar
• ::pwtk::queue::submit
• ::pwtk
• Internals
• ::fnml
• ::fnml::getContent
• ::fnml::parseContent
• ::pwtk::firstWord
• ::pwtk::getNonEmptyLine
• ::pwtk::readCards
• ::pwtk::readNamelists
• ::pwtk::readNml

---

4. API

DESCRIPTION

Description of PWTK's application programming interface.

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