PWTK 3.2 -- Scripting Interface for Quantum ESPRESSO
Table of Contents
Index
Sections
Classes
Examples
Functions
Methods
Namespaces
Index
A
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B
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C
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D
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E
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F
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G
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H
-
I
-
J
-
K
-
L
-
M
-
N
-
O
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P
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Q
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R
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S
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T
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U
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V
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W
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X
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Y
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Z
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0
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1
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2
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3
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4
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5
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6
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7
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8
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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