TABLE OF CONTENTS
- PWTK
- 1. Tutorial
- 2. UserInterface
- 2.1 Defining Programs and Directories
- 2.2 Specifying Input Data
- 2.3 Running Programs
- 2.4 Retrieving Input Data
- 2.5 Data Retrieval and Loading Functions
- 2.6 Batch Queuing Support
- 3. Examples
- 4. API
- API.main
- ::pwtk
- ::pwtk::abort
- ::pwtk::ATOMIC_POSITIONS_math_parser
- ::pwtk::bin_dir
- ::pwtk::card_math_parser
- ::pwtk::CELL_PARAMETERS_math_parser
- ::pwtk::error
- ::pwtk::f2c_number
- ::pwtk::file_backup
- ::pwtk::findExecutable
- ::pwtk::headname
- ::pwtk::import
- ::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::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::stack_level
- ::pwtk::lineread
- ::pwtk::ll
- ::pwtk::lsf
- ::pwtk::mathParser
- ::pwtk::message
- ::pwtk::outdir
- ::pwtk::outdir_clean
- ::pwtk::outdir_create
- ::pwtk::outdir_postfix
- ::pwtk::outdir_prefix
- ::pwtk::ph
- ::pwtk::phi
- ::pwtk::postfix
- ::pwtk::pp
- ::pwtk::ppi
- ::pwtk::prefix
- ::pwtk::pri
- ::pwtk::projwfc
- ::pwtk::pseudo_dir
- ::pwtk::pw
- ::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::deleteAtoms
- ::pwtk::pwi::deleteAtomsRange
- ::pwtk::pwi::filterAtomicSpecies
- ::pwtk::pwi::fixAtoms
- ::pwtk::pwi::fixAtomsRange
- ::pwtk::pwi::get
- ::pwtk::pwi::getAtmPosSegment
- ::pwtk::pwi::insertAtoms
- ::pwtk::pwi::replaceCoor
- ::pwtk::pwi::visualize
- ::pwtk::pwo
- ::pwtk::pwo::alat
- ::pwtk::pwo::checkForError
- ::pwtk::pwo::press
- ::pwtk::pwo::totene
- ::pwtk::pwo::toteneLine
- ::pwtk::pwo::totfor
- ::pwtk::pwo::totforLine
- ::pwtk::queryMathParsing
- ::pwtk::queue
- ::pwtk::queue::fprint
- ::pwtk::queue::get
- ::pwtk::queue::getBody
- ::pwtk::queue::getHead
- ::pwtk::queue::getScript
- ::pwtk::queue::getTail
- ::pwtk::queue::getVar
- ::pwtk::queue::init
- ::pwtk::queue::print
- ::pwtk::queue::profile
- ::pwtk::queue::profileDefault
- ::pwtk::queue::rerunPH
- ::pwtk::queue::rerunPW
- ::pwtk::queue::run
- ::pwtk::queue::runFLO
- ::pwtk::queue::runPH
- ::pwtk::queue::runPP
- ::pwtk::queue::runPROJWFC
- ::pwtk::queue::runPW
- ::pwtk::queue::setHead
- ::pwtk::queue::setTail
- ::pwtk::queue::setVar
- ::pwtk::queue::submit
- ::pwtk::rerunPH
- ::pwtk::rerunPW
- ::pwtk::run
- ::pwtk::runFLO
- ::pwtk::runPH
- ::pwtk::runPP
- ::pwtk::runPROJWFC
- ::pwtk::runPW
- ::pwtk::sh
- ::pwtk::warning
- ::pwtk::wfcdir
- ::pwtk::wfcdir_clean
- ::pwtk::wfcdir_create
- ::pwtk::wfcdir_postfix
- ::pwtk::wfcdir_prefix
- ::pwtk::xsf
- StructuralUtilities
- ::pwtk::atmPosToCoor
- ::pwtk::getNAtoms
- ::pwtk::purifyCoor
- ::pwtk::purifyVec
- ::pwtk::scaleCoor
- ::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::getXSF
- ::pwtk::pwo::getXSFPrimCoor
- ::pwtk::pwo::getXSFPrimVec
- xsf_struct_utils
- API.utils