PWTK 2.0 -- PWscf ToolKit
Table of Contents
Index
Sections
Functions
Namespaces
Functions
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:
::fnml::getContent
::fnml::parseContent
::pwtk::::pwtk::runPW_fromXSF
::pwtk::abort
::pwtk::atmPosToCoor
::pwtk::ATOMIC_POSITIONS_math_parser
::pwtk::backup_io
::pwtk::bands
::pwtk::bi::fprint
::pwtk::bi::get
::pwtk::bi::load_fromBI
::pwtk::bin_dir
::pwtk::bin_query
::pwtk::calcmol
::pwtk::card_math_parser
::pwtk::CELL_PARAMETERS_math_parser
::pwtk::checkForError
::pwtk::coorToAtmPos
::pwtk::cp
::pwtk::cpi::clear
::pwtk::cpi::fprint
::pwtk::cpi::get
::pwtk::cpi::load_fromCPI
::pwtk::cpi::visualize
::pwtk::davi::fprint
::pwtk::davi::get
::pwtk::davi::load_fromDAVI
::pwtk::deleteCoor
::pwtk::deleteCoorRange
::pwtk::deprecated
::pwtk::di::fprint
::pwtk::di::get
::pwtk::di::load_fromDI
::pwtk::difden::DIFDEN
::pwtk::difden::run
::pwtk::difden::segmentSpecialization
::pwtk::dmi::fprint
::pwtk::dmi::get
::pwtk::dmi::load_fromDMI
::pwtk::dos
::pwtk::dryrunCP
::pwtk::dryrunNEB
::pwtk::dryrunPW
::pwtk::dynmat
::pwtk::eelsi::fprint
::pwtk::eelsi::get
::pwtk::eelsi::load_fromEELSI
::pwtk::egrep
::pwtk::egrep_field
::pwtk::eos::EOS
::pwtk::eos::findMinimum
::pwtk::eos::run
::pwtk::error
::pwtk::evalExpr
::pwtk::f2c_number
::pwtk::file_backup
::pwtk::fileMustExist
::pwtk::findExecutable
::pwtk::firstWord
::pwtk::flo::run
::pwtk::getNAtoms
::pwtk::getNonEmptyLine
::pwtk::grep
::pwtk::grep_field
::pwtk::headname
::pwtk::hp
::pwtk::hpi::fprint
::pwtk::hpi::get
::pwtk::hpi::load_fromHPI
::pwtk::ihandle
::pwtk::import
::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::peek
::pwtk::input::pop
::pwtk::input::print
::pwtk::input::printAll
::pwtk::input::push
::pwtk::input::pushpop
::pwtk::input::stack_level
::pwtk::input_handle
::pwtk::is_double
::pwtk::is_expr
::pwtk::is_int
::pwtk::is_true
::pwtk::lani::fprint
::pwtk::lani::get
::pwtk::lani::load_fromLANI
::pwtk::lineread
::pwtk::LL
::pwtk::ll_profile
::pwtk::LSF
::pwtk::lsf_profile
::pwtk::matdyn
::pwtk::mathParser
::pwtk::mdi::fprint
::pwtk::mdi::get
::pwtk::mdi::getAffix
::pwtk::mdi::load_fromMDI
::pwtk::molecularpdos
::pwtk::mpdi::fprint
::pwtk::mpdi::get
::pwtk::mpdi::load_fromMPDI
::pwtk::neb
::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::norm
::pwtk::norm3
::pwtk::outdir
::pwtk::outdir_clean
::pwtk::outdir_create
::pwtk::outdir_postfix
::pwtk::outdir_prefix
::pwtk::outdir_query
::pwtk::parseRangeString
::pwtk::ph
::pwtk::phi::clear
::pwtk::phi::fprint
::pwtk::phi::get
::pwtk::phi::getAffix
::pwtk::phi::getTitle
::pwtk::phi::load_fromPHI
::pwtk::postfix
::pwtk::pp
::pwtk::ppi::fprint
::pwtk::ppi::get
::pwtk::ppi::load_fromPPI
::pwtk::prefix
::pwtk::pri::fprint
::pwtk::pri::get
::pwtk::pri::load_fromPRI
::pwtk::print
::pwtk::printTitle
::pwtk::prog
::pwtk::projwfc
::pwtk::pseudo_dir
::pwtk::purifyCoor
::pwtk::purifyVec
::pwtk::pw
::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::coorToAtmPos
::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::getAtmPos
::pwtk::pwi::getAtmPosSegment
::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::insertAtoms
::pwtk::pwi::load_fromPWI
::pwtk::pwi::reduceConvThr
::pwtk::pwi::replaceCoor
::pwtk::pwi::setNAtoms
::pwtk::pwi::substituteAtmType
::pwtk::pwi::tabulateStructs
::pwtk::pwi::visualize
::pwtk::pwo::alat
::pwtk::pwo::bfgs_converged
::pwtk::pwo::dipole
::pwtk::pwo::efermi
::pwtk::pwo::etot
::pwtk::pwo::getAtmPos
::pwtk::pwo::getNAtoms
::pwtk::pwo::getPrimVec
::pwtk::pwo::getStruct
::pwtk::pwo::getStructData
::pwtk::pwo::getXSF
::pwtk::pwo::getXSFPrimCoor
::pwtk::pwo::getXSFPrimVec
::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
::pwtk::q2r
::pwtk::q2ri::fprint
::pwtk::q2ri::get
::pwtk::q2ri::getAffix
::pwtk::q2ri::load_fromQ2RI
::pwtk::queryMathParsing
::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::readCards
::pwtk::readFile
::pwtk::readNamelists
::pwtk::readNml
::pwtk::relaxPW
::pwtk::relaxPW_fromXSF
::pwtk::remote_exec
::pwtk::rerunCP
::pwtk::rerunDAVIDSON
::pwtk::rerunEELS
::pwtk::rerunLANCZOS
::pwtk::rerunNEB
::pwtk::rerunPH
::pwtk::rerunPW
::pwtk::restart
::pwtk::restartPW_fromPWIandPWO
::pwtk::run
::pwtk::runBANDS
::pwtk::runCP
::pwtk::runDAVIDSON
::pwtk::runDOS
::pwtk::runDYNMAT
::pwtk::runEELS
::pwtk::runFLO
::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
::pwtk::scaleAtmPos
::pwtk::scaleCoor
::pwtk::scaleVec
::pwtk::seq
::pwtk::serial_prefix
::pwtk::sh::init
::pwtk::sh::submit
::pwtk::shiftAtmPos
::pwtk::shiftCoor
::pwtk::SLURM
::pwtk::slurm_profile
::pwtk::speci::fprint
::pwtk::speci::get
::pwtk::speci::load_fromSPECI
::pwtk::spinSetup
::pwtk::stopOnError
::pwtk::turbo_davidson
::pwtk::turbo_eels
::pwtk::turbo_lanczos
::pwtk::turbo_spectrum
::pwtk::varvalue
::pwtk::vc_relaxPW
::pwtk::vc_relaxPW_fromXSF
::pwtk::warning
::pwtk::wfcdir
::pwtk::wfcdir_clean
::pwtk::wfcdir_create
::pwtk::wfcdir_postfix
::pwtk::wfcdir_prefix
::pwtk::wfcdir_query
::pwtk::writeFile
::pwtk::xsf::getDim
::pwtk::xsf::getNAtoms
::pwtk::xsf::getPrimCoor
::pwtk::xsf::getPrimCoorUnit
::pwtk::xsf::getPrimVec
::pwtk::xsf::getPrimVecUnit
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