Index

A - B - C - D - E - F - G - H - I - J - K - L - M - N - O - P - Q - R - S - T - U - V - W - X - Y - Z - 0 - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9

Normal

0

01-Si 02-Cu 03-N2OPd 04-CORh 05-clear

1

1. A Short Guide & Tutorials 11-simple-Si 12-scan-Si 13-scanpar-Si 14-convergence-tests-Cu 15-vib-mol-spectra 16-hp 17-hp-composite 1X-data-stack

2

2. UserInterface 2.1 Description of the PWTK API 2.2 Specifying Input Data 2.3 Running Quantum ESPRESSO Programs and Pluggins 2.4 Defining Programs and Directories 2.5 Input Data Stacking 2.6 Load and Retrieve Input Data 2.7 Data Retrieval and Atomic Structures 2.8 Batch Queuing Support 2.9 Remote and parallel execution of PWTK scripts 21-environ 22-artn 23-oscdft

3

3. Workflows 31-eos-Si 32-calcmol 33-difden-OAl 34-bader-OAl 350-dos-Fe 35a-pdos-CaF2 35b-pdos-FeO 35c-pdos-CORh 35d-mopdos-CORh 36a-bands-Si 36b-bands-TiO2 36c-bands-Fe 37a-neb-N2OPd 37b-flo-N2OPd 37c-sbco-N2OPd 37d-neb_vs_flo_vs_sbco 37e-neb-refine 37f-neb+artn-N2OPd 38-pseudo 39-bonding-analysis-CORh 391-lobster-analysis-CORh

4

4. Examples 4.0 Input Data Specs 4.1 Basic Examples 4.2 Plugin Examples 4.3 Workflow Examples 4.4 Job Scheduler Examples 4.5 Concurrent and Remote Execution Examples 4.6 Run Modifiers Examples 4.7 Miscellaneous Examples 41-slurm-simple 42-slurm-configurable 43-slurm-composite

5

5. API 5.0 Querying Useful Info 5.1. Inputs 5.2. Outputs 5.3. Run Calculations 5.3.1. Run Programs (plain way) 5.3.2. Run Supported Programs (aka runCmd) 5.3.3. Run Modifiers 5.3.4. Run Utilities 5.3.5. Background and Remote and Delayed Execution 5.3.6. Run Auxiliaries 5.3.7. Propagate 5.4. Directories and Pseudopotentials 5.5. Executions 5.6. Structural Utilities 5.7. Workflows 5.8. Parameter Scans 5.9. Batch Queuing 5.A. Plotting 5.B. Miscellaneous 50-propagate 51-bg 52-thread 53-tpool 54-remote

6

61-remedy 62-xxxrun 63-treatrun 64-stopOnError

7

71-tabulate 72-plotting 73-after

:

::fnml ::fnml::getContent ::fnml::parseContent ::pwtk ::pwtk::abort ::pwtk::afterDone ::pwtk::all_curri ::pwtk::all_curri::clear ::pwtk::all_curri::fprint ::pwtk::all_curri::get ::pwtk::all_curri::load_fromALL_CURRI ::pwtk::artn ::pwtk::artn::artn ::pwtk::artn::clear ::pwtk::artn::fprint ::pwtk::artn::get ::pwtk::artn::load_artn.in ::pwtk::artn::save_artn.in ::pwtk::atmPosTo ::pwtk::atmPosToBarycenter ::pwtk::atmPosToCartesian ::pwtk::atmPosToCoor ::pwtk::atmPosToCrystal ::pwtk::ATOMIC_POSITIONS_math_parser ::pwtk::ATOMIC_SPECIES_math_parser ::pwtk::atomRadius ::pwtk::atomSymbol ::pwtk::auto_neb ::pwtk::backup_io ::pwtk::band_inti ::pwtk::band_inti::clear ::pwtk::band_inti::fprint ::pwtk::band_inti::get ::pwtk::band_inti::load_fromBAND_INTI ::pwtk::bands ::pwtk::bands_plot ::pwtk::bands_run ::pwtk::barycenter ::pwtk::bg ::pwtk::bg_wait ::pwtk::bgw2pwi ::pwtk::bgw2pwi::clear ::pwtk::bgw2pwi::fprint ::pwtk::bgw2pwi::get ::pwtk::bgw2pwi::load_fromBGW2PWI ::pwtk::bi ::pwtk::bi::clear ::pwtk::bi::fprint ::pwtk::bi::get ::pwtk::bi::load_fromBI ::pwtk::bin_dir ::pwtk::bin_query ::pwtk::boundingBox ::pwtk::boxify ::pwtk::boxifyCell ::pwtk::boxSize ::pwtk::calcmol ::pwtk::can_connect ::pwtk::card_math_parser ::pwtk::cat ::pwtk::catch_error ::pwtk::CELL_PARAMETERS_math_parser ::pwtk::checkForError ::pwtk::container ::pwtk::coorToAtmPos ::pwtk::coorToCartesian ::pwtk::coorToCrystal ::pwtk::cp ::pwtk::cpi ::pwtk::cpi::clear ::pwtk::cpi::fprint ::pwtk::cpi::get ::pwtk::cpi::getAtmSymbList ::pwtk::cpi::load_fromCPI ::pwtk::cpi::visualize ::pwtk::cpppi ::pwtk::cpppi::clear ::pwtk::cpppi::fprint ::pwtk::cpppi::get ::pwtk::cpppi::load_fromCPPPI ::pwtk::cube2bader ::pwtk::cut ::pwtk::d3hessi ::pwtk::d3hessi::clear ::pwtk::d3hessi::fprint ::pwtk::d3hessi::get ::pwtk::d3hessi::load_fromD3HESSI ::pwtk::davi ::pwtk::davi::clear ::pwtk::davi::fprint ::pwtk::davi::get ::pwtk::davi::load_fromDAVI ::pwtk::defineInput4Program ::pwtk::definePlugin ::pwtk::defineSynonym ::pwtk::delayed_eval ::pwtk::delayed_eval_finish ::pwtk::deleteCoor ::pwtk::deleteCoorRange ::pwtk::deprecated ::pwtk::di ::pwtk::di::clear ::pwtk::di::fprint ::pwtk::di::get ::pwtk::di::load_fromDI ::pwtk::difden ::pwtk::difden::DIFDEN ::pwtk::difden::run ::pwtk::difden::segmentSpecialization ::pwtk::difden_run ::pwtk::difden_segmentSpec ::pwtk::display ::pwtk::dmi ::pwtk::dmi::clear ::pwtk::dmi::fprint ::pwtk::dmi::get ::pwtk::dmi::load_fromDMI ::pwtk::dmo ::pwtk::dmo::vibSpectrum ::pwtk::dmo_vibSpectrum ::pwtk::docViewer ::pwtk::dos ::pwtk::dos_plot ::pwtk::dos_run ::pwtk::doubleSeq ::pwtk::dquote ::pwtk::dryrunCP ::pwtk::dryrunNEB ::pwtk::dryrunPW ::pwtk::dynmat ::pwtk::eelsi ::pwtk::eelsi::clear ::pwtk::eelsi::fprint ::pwtk::eelsi::get ::pwtk::eelsi::load_fromEELSI ::pwtk::egrep ::pwtk::egrep_field ::pwtk::environ ::pwtk::environ::clear ::pwtk::environ::environ ::pwtk::environ::fprint ::pwtk::environ::get ::pwtk::environ::load_environ.in ::pwtk::environ::save_environ.in ::pwtk::eos ::pwtk::eos::EOS ::pwtk::eos::findMinimum ::pwtk::eos::ibrav2lattice ::pwtk::eos::run ::pwtk::eos_run ::pwtk::error ::pwtk::eval_in_dir ::pwtk::evalExpr ::pwtk::execute ::pwtk::expandSequence ::pwtk::f2c_number ::pwtk::fast_neb ::pwtk::FASTNEB ::pwtk::file_backup ::pwtk::fileMustExist ::pwtk::findExecutable ::pwtk::finish ::pwtk::firstWord ::pwtk::flo ::pwtk::flo::run ::pwtk::flo_run ::pwtk::formatAtmPos ::pwtk::formatCoor ::pwtk::fprint ::pwtk::getAtmPosSegment ::pwtk::getExecutable ::pwtk::getNAtoms ::pwtk::getNonEmptyLine ::pwtk::getViewer ::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 ::pwtk::gp::pwtk2gp ::pwtk::gp::pwtk_terminals ::pwtk::gp::splot ::pwtk::gp::term_ok ::pwtk::gp::term_usable ::pwtk::gp::terminals ::pwtk::grep ::pwtk::grep_field ::pwtk::headname ::pwtk::heatmap ::pwtk::host_is_up ::pwtk::hp ::pwtk::hpi ::pwtk::hpi::clear ::pwtk::hpi::fprint ::pwtk::hpi::get ::pwtk::hpi::load_fromHPI ::pwtk::ifempty ::pwtk::ifexist ::pwtk::ifnotempty ::pwtk::ifnotexist ::pwtk::ifset ::pwtk::ihandle ::pwtk::imageTile ::pwtk::imgViewer ::pwtk::import ::pwtk::infoMsg ::pwtk::input ::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 ::pwtk::input::clear ::pwtk::input::load_state ::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 ::pwtk::input::peek ::pwtk::input::pop ::pwtk::input::print ::pwtk::input::printAll ::pwtk::input::push ::pwtk::input::pushpop ::pwtk::input::script ::pwtk::input::scriptAppend ::pwtk::input::scriptClear ::pwtk::input::scriptGet ::pwtk::input::scriptPrepend ::pwtk::input::scriptPrint ::pwtk::input::stack_level ::pwtk::input_handle ::pwtk::intSeq ::pwtk::invert3x3 ::pwtk::is_comment ::pwtk::is_double ::pwtk::is_expr ::pwtk::is_int ::pwtk::is_true ::pwtk::isAtomLabel ::pwtk::job_done ::pwtk::kcwi ::pwtk::kcwi::clear ::pwtk::kcwi::fprint ::pwtk::kcwi::get ::pwtk::kcwi::load_fromKCWI ::pwtk::Kmeshize ::pwtk::lani ::pwtk::lani::clear ::pwtk::lani::fprint ::pwtk::lani::get ::pwtk::lani::load_fromLANI ::pwtk::latex ::pwtk::latex::head ::pwtk::latex::landscape ::pwtk::latex::tabulateFigs ::pwtk::latex::tail ::pwtk::latex::text ::pwtk::latvec2Dto3D ::pwtk::latvec3Dto2D ::pwtk::ld1i ::pwtk::ld1i::clear ::pwtk::ld1i::fprint ::pwtk::ld1i::get ::pwtk::ld1i::load_fromLD1I ::pwtk::ldos_fullplot ::pwtk::ldos_multiplot ::pwtk::ldos_plot ::pwtk::lequal ::pwtk::lineread ::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::load_from ::pwtk::lobster ::pwtk::lobster::datafy ::pwtk::lobster::getinfo ::pwtk::lobster::multiplot ::pwtk::lobster::plot ::pwtk::lobster::sumdos ::pwtk::lobster_datafy ::pwtk::lobster_getinfo ::pwtk::lobster_multiplot ::pwtk::lobster_plot ::pwtk::lobster_run ::pwtk::lobster_sumdos ::pwtk::lri ::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::m2cell ::pwtk::magi ::pwtk::magi::clear ::pwtk::magi::fprint ::pwtk::magi::get ::pwtk::magi::load_fromMAGI ::pwtk::manual_neb ::pwtk::matdyn ::pwtk::mathParser ::pwtk::matricize ::pwtk::mdi ::pwtk::mdi::clear ::pwtk::mdi::fprint ::pwtk::mdi::get ::pwtk::mdi::getAffix ::pwtk::mdi::load_fromMDI ::pwtk::measure_time ::pwtk::molecularpdos ::pwtk::mopdos_plot ::pwtk::mopdos_run ::pwtk::mpdi ::pwtk::mpdi::clear ::pwtk::mpdi::fprint ::pwtk::mpdi::get ::pwtk::mpdi::load_fromMPDI ::pwtk::multiplot ::pwtk::neb ::pwtk::neb_plot ::pwtk::neb_refine ::pwtk::neb_refine_artn ::pwtk::neb_refine_auto ::pwtk::neb_refine_merge ::pwtk::nebi ::pwtk::nebi::addImage ::pwtk::nebi::addImageCoor_fromCRD ::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::fixAtoms_inPATH ::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::path2imageAtmPos ::pwtk::nebi::path2xsf ::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 ::pwtk::nebo ::pwtk::nebo::getCI ::pwtk::nebo::getEact ::pwtk::nebo::getEactRev ::pwtk::nebo::getInterImageDist ::pwtk::nebo::getNImages ::pwtk::nebo::getPathLength ::pwtk::nice ::pwtk::norm ::pwtk::norm3 ::pwtk::one_atom_dryrunPW ::pwtk::orbitalGroup ::pwtk::oscdft ::pwtk::oscdft::clear ::pwtk::oscdft::fprint ::pwtk::oscdft::get ::pwtk::oscdft::load_oscdft.in ::pwtk::oscdft::oscdft ::pwtk::oscdft::save_oscdft.in ::pwtk::oscdft_eti ::pwtk::oscdft_eti::clear ::pwtk::oscdft_eti::fprint ::pwtk::oscdft_eti::get ::pwtk::oscdft_eti::load_fromOSCDFT_ETI ::pwtk::oscdft_ppi ::pwtk::oscdft_ppi::clear ::pwtk::oscdft_ppi::fprint ::pwtk::oscdft_ppi::get ::pwtk::oscdft_ppi::load_fromOSCDFT_PPI ::pwtk::outdir ::pwtk::outdir_backup ::pwtk::outdir_clean ::pwtk::outdir_create ::pwtk::outdir_postfix ::pwtk::outdir_prefix ::pwtk::outdir_prefix_append ::pwtk::outdir_query ::pwtk::parseIndex1 ::pwtk::parseRangeString ::pwtk::parseRangeStringNotIn ::pwtk::path ::pwtk::path::energies ::pwtk::path::energy ::pwtk::path::fixAtoms ::pwtk::path::getNAtoms ::pwtk::path::initialize ::pwtk::path::nImages ::pwtk::path::relaxAtoms ::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::pdos_atm_files ::pwtk::pdos_fullplot ::pwtk::pdos_multiplot ::pwtk::pdos_plot ::pwtk::pdos_run ::pwtk::ph ::pwtk::phi ::pwtk::phi::clear ::pwtk::phi::fprint ::pwtk::phi::get ::pwtk::phi::getAffix ::pwtk::phi::getTitle ::pwtk::phi::load_fromPHI ::pwtk::pid_exists ::pwtk::pid_wait ::pwtk::plot ::pwtk::postahci ::pwtk::postahci::clear ::pwtk::postahci::fprint ::pwtk::postahci::get ::pwtk::postahci::load_fromPOSTAHCI ::pwtk::postfix ::pwtk::postrun ::pwtk::pp ::pwtk::pp_bader ::pwtk::ppacfi ::pwtk::ppacfi::clear ::pwtk::ppacfi::fprint ::pwtk::ppacfi::get ::pwtk::ppacfi::load_fromPPACFI ::pwtk::ppi ::pwtk::ppi::clear ::pwtk::ppi::fprint ::pwtk::ppi::get ::pwtk::ppi::load_fromPPI ::pwtk::pprismi ::pwtk::pprismi::clear ::pwtk::pprismi::fprint ::pwtk::pprismi::get ::pwtk::pprismi::load_fromPPRISMI ::pwtk::prefix ::pwtk::prerun ::pwtk::pri ::pwtk::pri::clear ::pwtk::pri::fprint ::pwtk::pri::get ::pwtk::pri::load_fromPRI ::pwtk::print ::pwtk::printTitle ::pwtk::procName ::pwtk::prog ::pwtk::projwfc ::pwtk::propagate ::pwtk::propagate_clear ::pwtk::pseudo ::pwtk::pseudo::etot_test ::pwtk::pseudo::etot_test_many ::pwtk::pseudo_auto_download ::pwtk::pseudo_dir ::pwtk::pseudo_download ::pwtk::purifyCoor ::pwtk::purifyVec ::pwtk::pw ::pwtk::pw2bgwi ::pwtk::pw2bgwi::clear ::pwtk::pw2bgwi::fprint ::pwtk::pw2bgwi::get ::pwtk::pw2bgwi::load_fromPW2BGWI ::pwtk::pw2gwi ::pwtk::pw2gwi::clear ::pwtk::pw2gwi::fprint ::pwtk::pw2gwi::get ::pwtk::pw2gwi::load_fromPW2GWI ::pwtk::pw2wan90i ::pwtk::pw2wan90i::clear ::pwtk::pw2wan90i::fprint ::pwtk::pw2wan90i::get ::pwtk::pw2wan90i::load_fromPW2WAN90I ::pwtk::pw_pp_bader ::pwtk::pwcondi ::pwtk::pwcondi::clear ::pwtk::pwcondi::fprint ::pwtk::pwcondi::get ::pwtk::pwcondi::load_fromPWCONDI ::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::coorToAtmPos ::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 ::pwtk::pwo ::pwtk::pwo::alat ::pwtk::pwo::bfgs_converged ::pwtk::pwo::conv_thr ::pwtk::pwo::crystal_axes ::pwtk::pwo::dipole ::pwtk::pwo::ecutrho ::pwtk::pwo::ecutwfc ::pwtk::pwo::efermi ::pwtk::pwo::elumo ::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::reciprocal_axes ::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 ::pwtk::q2r ::pwtk::q2ri ::pwtk::q2ri::clear ::pwtk::q2ri::fprint ::pwtk::q2ri::get ::pwtk::q2ri::getAffix ::pwtk::q2ri::load_fromQ2RI ::pwtk::qe2pwtk ::pwtk::queryMathParsing ::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 ::pwtk::rangequote ::pwtk::rcp ::pwtk::re_spin_neb ::pwtk::readCards ::pwtk::readFile ::pwtk::readNamelists ::pwtk::readNml ::pwtk::readNml_w_affix ::pwtk::redirect ::pwtk::redirect_stderr_to ::pwtk::redirect_stdout_to ::pwtk::relax ::pwtk::relax_fromPWO ::pwtk::relax_fromXSF ::pwtk::relaxPW ::pwtk::relaxPW_fromXSF ::pwtk::remedy ::pwtk::remote ::pwtk::remote_get ::pwtk::remote_id ::pwtk::remote_ids ::pwtk::remote_pidexists ::pwtk::remote_pidwait ::pwtk::remote_wait ::pwtk::replaceAtom ::pwtk::report ::pwtk::report_ ::pwtk::rerunCP ::pwtk::rerunDAVIDSON ::pwtk::rerunEELS ::pwtk::rerunLANCZOS ::pwtk::rerunMAGNON ::pwtk::rerunNEB ::pwtk::rerunPH ::pwtk::rerunPW ::pwtk::rerunXX ::pwtk::resolve_ssh_alias ::pwtk::restart ::pwtk::restart_fromIO ::pwtk::restartPW_fromPWIandPWO ::pwtk::rexec ::pwtk::rexec_bg ::pwtk::rmkdir ::pwtk::rsync ::pwtk::rtclsh ::pwtk::run ::pwtk::run_fromPWO ::pwtk::run_fromXSF ::pwtk::run_id ::pwtk::run_ids ::pwtk::run_wait ::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::runFLO ::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_fromXSF ::pwtk::runPW_remedy ::pwtk::runPWCOND ::pwtk::runQ2R ::pwtk::runSPECTRUM ::pwtk::runXX ::pwtk::sbco ::pwtk::sbco::postNeb ::pwtk::sbco::run ::pwtk::sbco::SBCO ::pwtk::scaleAtmPos ::pwtk::scaleCoor ::pwtk::scaleVec ::pwtk::scanpar ::pwtk::seq ::pwtk::serial_postfix ::pwtk::serial_prefix ::pwtk::sh ::pwtk::SH ::pwtk::sh_profile ::pwtk::shiftAtmPos ::pwtk::shiftCoor ::pwtk::skipEmptyLines ::pwtk::skiplines ::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 ::pwtk::smi2coor ::pwtk::smi2png ::pwtk::smi2svg ::pwtk::smi2xsf ::pwtk::smilesToCoor ::pwtk::speci ::pwtk::speci::clear ::pwtk::speci::fprint ::pwtk::speci::get ::pwtk::speci::load_fromSPECI ::pwtk::SPINNEB ::pwtk::spinSetup ::pwtk::splot ::pwtk::squote ::pwtk::stopOnError ::pwtk::sumldos ::pwtk::sumldosFiles ::pwtk::sumpdos ::pwtk::sumpdosFiles ::pwtk::supercell2D ::pwtk::supercell3D ::pwtk::svgViewer ::pwtk::thread ::pwtk::thread_id ::pwtk::thread_ids ::pwtk::thread_wait ::pwtk::time2ms ::pwtk::time2s ::pwtk::time2unit ::pwtk::tpool ::pwtk::tpool::constructor ::pwtk::tpool::get ::pwtk::tpool::job ::pwtk::tpool::wait ::pwtk::treatrun ::pwtk::trim_postfix ::pwtk::trim_prefix ::pwtk::trimAllLines ::pwtk::trimIndent ::pwtk::trimText ::pwtk::try_exec ::pwtk::turbo_davidson ::pwtk::turbo_eels ::pwtk::turbo_lanczos ::pwtk::turbo_spectrum ::pwtk::type ::pwtk::type::gp_range ::pwtk::type::gp_size ::pwtk::type::intseq ::pwtk::type::number ::pwtk::type::numberlist ::pwtk::type::optionlist ::pwtk::type::range ::pwtk::type::rangestring ::pwtk::unquote ::pwtk::varvalue ::pwtk::vc-relax ::pwtk::vc-relax_fromPWO ::pwtk::vc-relax_fromXSF ::pwtk::vc_relaxPW ::pwtk::vc_relaxPW_fromXSF ::pwtk::vecFromTo ::pwtk::vecMathParser ::pwtk::warning ::pwtk::wfcdir ::pwtk::wfcdir_backup ::pwtk::wfcdir_clean ::pwtk::wfcdir_create ::pwtk::wfcdir_postfix ::pwtk::wfcdir_prefix ::pwtk::wfcdir_prefix_append ::pwtk::wfcdir_query ::pwtk::write ::pwtk::writeFile ::pwtk::xcd ::pwtk::xcd::makeFigs ::pwtk::xcd::newScriptFmt ::pwtk::xcd::oldScriptFmt ::pwtk::xcd::runScript ::pwtk::xcd::scriptHead ::pwtk::xcd::scriptTail ::pwtk::xsf ::pwtk::xsf::getAnimsteps ::pwtk::xsf::getDim ::pwtk::xsf::getNAtoms ::pwtk::xsf::getPrimCoor ::pwtk::xsf::getPrimCoorUnit ::pwtk::xsf::getPrimVec ::pwtk::xsf::getPrimVecUnit

@

@

A

all_currents.x input ARTN input Atoms

B

Background Execution Backgrounds BADER band_interpolation.x input BANDS bands.x input bgw2pw.x input

C

CALCMOL Cards Conditionals cp.x input cppp.x input

D

d3hess.x input Delayed Execution Deprecated DIFDEN DOS dos.x input dynmat.x input dynmat.x output

E

ENVIRON input EOS Evals-Execs-Errors

F

FileUtilities FLO

G

Generic input support generic_struct_utils Gnuplot gp

H

hp.x input

I

Images Individual Executables Internals

K

kcw.x input

L

LaTeX ld1.x input Linear-response inputs Lists LOBSTER

M

matdyn.x input Math MathParser Messaging molecularpdos.x input MOPDOS multiplot::constructor multiplot::new_page multiplot::plot

N

Namelists NEB neb.x input neb.x output neb.x utilities nebi_struct_utils

O

OSCDFT input oscdft_et.x input oscdft_pp.x input

P

PDOS ph.x input Plain run and runXX commands plot::add plot::clear plot::cmdlineOpts plot::config plot::constructor plot::dump plot::exec plot::new_page plot::options plot::outputs plot::plot plot::set plot::unset plot::write Plugins postahc.x input pp.x input ppacf.x input pprism.x input Processes Programs projwfc.x input PSEUDO pw.x and cp.x utilities pw.x input pw.x output pw2bgw.x input pw2gw.x input pw2wannier90.x input pwcond.x input pwi_struct_utils PWTK

Q

q2r.x input QE-AutoInputs Queue-generic-API Quoting

R

Remote auxiliaries Remote Execution

S

SBCO Scripts Sequences SimpleWorkflows smiles splot::cmdlineOpts splot::config splot::constructor splot::plot Stacking

T

TextUtilities Thread-pools Threads Time turbo_davidson.x input turbo_eels.x input turbo_lanczos.x input turbo_magnon.x input turbo_spectrum.x input Types

V

Variables Viewers

X

XCrySDen xsf_struct_utils

Internal

:

::pwtk::addOpt_ ::pwtk::addOpts_ ::pwtk::cardL2regexp ::pwtk::checkOType_ ::pwtk::checkOTypeStrict_ ::pwtk::debug ::pwtk::deleteOpts_ ::pwtk::deprecatedOpts_ ::pwtk::dir_clean_ ::pwtk::dos_spin ::pwtk::dryrunFailed ::pwtk::dummy ::pwtk::dumpVars ::pwtk::engine_ ::pwtk::eos::init_ ::pwtk::eos::parseEOS_ ::pwtk::expandSOpts ::pwtk::fmtUsage_ ::pwtk::gp::checkCmdlineOpts_ ::pwtk::gp::defaultCmdlineOpts_ ::pwtk::gp::displayPlots_ ::pwtk::gp::execDisplay_ ::pwtk::gp::expandOptions ::pwtk::gp::multiplot_array ::pwtk::gp::orient ::pwtk::gp::osize ::pwtk::gp::output ::pwtk::gp::pause_ ::pwtk::ignoredOpts_ ::pwtk::input::appendInput_ ::pwtk::input::defaultVarValue_ ::pwtk::input::fprint_ ::pwtk::input::namelistParse_ ::pwtk::int_in_range1_ ::pwtk::intlist_in_range1_ ::pwtk::ll::init ::pwtk::lsf::init ::pwtk::lunique ::pwtk::mopdos_spin ::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::remote_exec ::pwtk::setOpts_ ::pwtk::sh::init ::pwtk::slurm::init ::pwtk::test ::pwtk::test ::pwtk::trimCardFlag ::pwtk::trimImplicitOpts_ ::pwtk::vc-relaxPrintout_ ::pwtk::vc-relaxSubsequent_ ::pwtk::xrelax_ ::pwtk::xrelaxArgs_ ::pwtk::xxxdir_backup_

A - B - C - D - E - F - G - H - I - J - K - L - M - N - O - P - Q - R - S - T - U - V - W - X - Y - Z - 0 - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9