PWTK 3.2 -- Scripting Interface for Quantum ESPRESSO

5.1. InputsSections

TABLE OF CONTENTS

• Programs
• ::pwtk::load_from
• ::pwtk::qe2pwtk
• all_currents.x input
• ::pwtk::all_curri
• ::pwtk::all_curri::clear
• ::pwtk::all_curri::fprint
• ::pwtk::all_curri::get
• ::pwtk::all_curri::load_fromALL_CURRI
• band_interpolation.x input
• ::pwtk::band_inti
• ::pwtk::band_inti::clear
• ::pwtk::band_inti::fprint
• ::pwtk::band_inti::get
• ::pwtk::band_inti::load_fromBAND_INTI
• bands.x input
• ::pwtk::bi
• ::pwtk::bi::clear
• ::pwtk::bi::fprint
• ::pwtk::bi::get
• ::pwtk::bi::load_fromBI
• bgw2pw.x input
• ::pwtk::bgw2pwi
• ::pwtk::bgw2pwi::clear
• ::pwtk::bgw2pwi::fprint
• ::pwtk::bgw2pwi::get
• ::pwtk::bgw2pwi::load_fromBGW2PWI
• cp.x input
• ::pwtk::cpi
• ::pwtk::cpi::clear
• ::pwtk::cpi::fprint
• ::pwtk::cpi::get
• ::pwtk::cpi::getAtmSymbList
• ::pwtk::cpi::load_fromCPI
• ::pwtk::cpi::visualize
• cppp.x input
• ::pwtk::cpppi
• ::pwtk::cpppi::clear
• ::pwtk::cpppi::fprint
• ::pwtk::cpppi::get
• ::pwtk::cpppi::load_fromCPPPI
• d3hess.x input
• ::pwtk::d3hessi
• ::pwtk::d3hessi::clear
• ::pwtk::d3hessi::fprint
• ::pwtk::d3hessi::get
• ::pwtk::d3hessi::load_fromD3HESSI
• dos.x input
• ::pwtk::di
• ::pwtk::di::clear
• ::pwtk::di::fprint
• ::pwtk::di::get
• ::pwtk::di::load_fromDI
• dynmat.x input
• ::pwtk::dmi
• ::pwtk::dmi::clear
• ::pwtk::dmi::fprint
• ::pwtk::dmi::get
• ::pwtk::dmi::load_fromDMI
• hp.x input
• ::pwtk::hpi
• ::pwtk::hpi::clear
• ::pwtk::hpi::fprint
• ::pwtk::hpi::get
• ::pwtk::hpi::load_fromHPI
• kcw.x input
• ::pwtk::kcwi
• ::pwtk::kcwi::clear
• ::pwtk::kcwi::fprint
• ::pwtk::kcwi::get
• ::pwtk::kcwi::load_fromKCWI
• ld1.x input
• ::pwtk::ld1i
• ::pwtk::ld1i::clear
• ::pwtk::ld1i::fprint
• ::pwtk::ld1i::get
• ::pwtk::ld1i::load_fromLD1I
• Linear-response inputs
• ::pwtk::lri
• matdyn.x input
• ::pwtk::mdi
• ::pwtk::mdi::clear
• ::pwtk::mdi::fprint
• ::pwtk::mdi::get
• ::pwtk::mdi::getAffix
• ::pwtk::mdi::load_fromMDI
• molecularpdos.x input
• ::pwtk::mpdi
• ::pwtk::mpdi::clear
• ::pwtk::mpdi::fprint
• ::pwtk::mpdi::get
• ::pwtk::mpdi::load_fromMPDI
• neb.x input
• ::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::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::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
• oscdft_et.x input
• ::pwtk::oscdft_eti
• ::pwtk::oscdft_eti::clear
• ::pwtk::oscdft_eti::fprint
• ::pwtk::oscdft_eti::get
• ::pwtk::oscdft_eti::load_fromOSCDFT_ETI
• oscdft_pp.x input
• ::pwtk::oscdft_ppi
• ::pwtk::oscdft_ppi::clear
• ::pwtk::oscdft_ppi::fprint
• ::pwtk::oscdft_ppi::get
• ::pwtk::oscdft_ppi::load_fromOSCDFT_PPI
• ph.x input
• ::pwtk::phi
• ::pwtk::phi::clear
• ::pwtk::phi::fprint
• ::pwtk::phi::get
• ::pwtk::phi::getAffix
• ::pwtk::phi::getTitle
• ::pwtk::phi::load_fromPHI
• postahc.x input
• ::pwtk::postahci
• ::pwtk::postahci::clear
• ::pwtk::postahci::fprint
• ::pwtk::postahci::get
• ::pwtk::postahci::load_fromPOSTAHCI
• pp.x input
• ::pwtk::ppi
• ::pwtk::ppi::clear
• ::pwtk::ppi::fprint
• ::pwtk::ppi::get
• ::pwtk::ppi::load_fromPPI
• ppacf.x input
• ::pwtk::ppacfi
• ::pwtk::ppacfi::clear
• ::pwtk::ppacfi::fprint
• ::pwtk::ppacfi::get
• ::pwtk::ppacfi::load_fromPPACFI
• pprism.x input
• ::pwtk::pprismi
• ::pwtk::pprismi::clear
• ::pwtk::pprismi::fprint
• ::pwtk::pprismi::get
• ::pwtk::pprismi::load_fromPPRISMI
• projwfc.x input
• ::pwtk::pri
• ::pwtk::pri::clear
• ::pwtk::pri::fprint
• ::pwtk::pri::get
• ::pwtk::pri::load_fromPRI
• pw.x input
• ::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::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
• pw2bgw.x input
• ::pwtk::pw2bgwi
• ::pwtk::pw2bgwi::clear
• ::pwtk::pw2bgwi::fprint
• ::pwtk::pw2bgwi::get
• ::pwtk::pw2bgwi::load_fromPW2BGWI
• pw2gw.x input
• ::pwtk::pw2gwi
• ::pwtk::pw2gwi::clear
• ::pwtk::pw2gwi::fprint
• ::pwtk::pw2gwi::get
• ::pwtk::pw2gwi::load_fromPW2GWI
• pw2wannier90.x input
• ::pwtk::pw2wan90i
• ::pwtk::pw2wan90i::clear
• ::pwtk::pw2wan90i::fprint
• ::pwtk::pw2wan90i::get
• ::pwtk::pw2wan90i::load_fromPW2WAN90I
• pwcond.x input
• ::pwtk::pwcondi
• ::pwtk::pwcondi::clear
• ::pwtk::pwcondi::fprint
• ::pwtk::pwcondi::get
• ::pwtk::pwcondi::load_fromPWCONDI
• q2r.x input
• ::pwtk::q2ri
• ::pwtk::q2ri::clear
• ::pwtk::q2ri::fprint
• ::pwtk::q2ri::get
• ::pwtk::q2ri::getAffix
• ::pwtk::q2ri::load_fromQ2RI
• turbo_davidson.x input
• ::pwtk::davi
• ::pwtk::davi::clear
• ::pwtk::davi::fprint
• ::pwtk::davi::get
• ::pwtk::davi::load_fromDAVI
• turbo_eels.x input
• ::pwtk::eelsi
• ::pwtk::eelsi::clear
• ::pwtk::eelsi::fprint
• ::pwtk::eelsi::get
• ::pwtk::eelsi::load_fromEELSI
• turbo_lanczos.x input
• ::pwtk::lani
• ::pwtk::lani::clear
• ::pwtk::lani::fprint
• ::pwtk::lani::get
• ::pwtk::lani::load_fromLANI
• turbo_magnon.x input
• ::pwtk::magi
• ::pwtk::magi::clear
• ::pwtk::magi::fprint
• ::pwtk::magi::get
• ::pwtk::magi::load_fromMAGI
• turbo_spectrum.x input
• ::pwtk::speci
• ::pwtk::speci::clear
• ::pwtk::speci::fprint
• ::pwtk::speci::get
• ::pwtk::speci::load_fromSPECI

---

Programs

DESCRIPTION

Handling of the input data for Quantum ESPRESSO programs.

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