./documentation.tcl

List of exported commands

List of exported commands

DESCRIPTION

All PWTK commands are defined within the ::pwtk namespace, which implies their fully qualified name is ::pwtk::commandName. However, some commands (procedures) are exported, for convenience, to the global namespace (a complete list of exported commands is defined in the source file init.tcl). This implies that instead of calling such commands by fully qualified names, they can be called without the namespace qualifiers. For example, the ::pwtk::pwi::insertAtoms can be called simply as insertAtoms by omitting the ::pwtk::pwi qualifier.

List of exported commands for specifying input data:

all namelists (e.g. CONTROL, SYSTEM, etc.)
all cards (e.g. ATOMIC_POSITIONS, K_POINTS, etc ...)
all load_from*** commands for loadinf the input data, i.e.:

      * load_fromPWI, load_fromCPI, load_fromNEBI,
      * load_fromPPI, load_fromPRI, load_fromDI, load_fromBI, load_fromMPDI
      * load_fromPHI, load_fromDMI, load_from MDI, load_fromQ2RI,
      * load_fromDAVI, load_fromLANI, load_fromEELSI, load_fromSPECI, 
      * load_fromHPI

List of exported commands from ::pwtk namespace:

    * outdir, outdir_create, outdir_postfix, outdir_prefix, outdir_query, outdir_clean
    * wfcdir, wfcdir_create, wfcdir_postfix, wfcdir_prefix, wfcdir_query, wfcdir_clean
    * pseudo_dir, bin_dir, bin_query

    * prefix, postfix

    * run, dryrunPW, dryrunCP,
      runPW, runPW_remedy, runCP, rerunCP, rerunPW, runNEB, rerunNEB,
      runPP, runDOS, runBANDS, runPROJWFC, runMOPDOS,
      runPH, rerunPH, runDYNMAT, runMATDYN,
      runDAVIDSON, rerunDAVIDSON, runLANCZOS, rerunLANCZOS, runEELS, rerunEELS,
      runSPECTRUM, runHP

    * relaxPW, vc_relaxPW, restartPW_fromPWIandPWO,
    * relaxPW_fromXSF,  vc_relaxPW_fromXSF, runPW_fromXSF,
    * calcmol

    * restart, stopOnError

    * seq, import, readFile, writeFile,
    * input_handle, ihandle, backup_io,
    * print, printTitle, abort, warning, infoMsg

    * pw, cp, neb,
      pp, bands, dos, projwfc, molecularpdos,
      ph, dynmat, matdyn, q2r, hp,
      turbo_davidson, turbo_lanczos, turbo_eelse, turbo_spectrum

List of exported commands from ::pwtk::input namespace:

    * namelist, namelistPrint, namelistGet, namelistClear
    * card, cardFlags, cardContent, cardPreppend, cardAppend,
      cardPrint, cardGet, cardGetContent, cardGetFlags, cardClear
    * printAll

List of exported commands from ::pwtk::pwi namespace:

    * insertAtoms, deleteAtoms, deleteAtomsRange, replaceCoor,
      fixAtoms, fixAtomsRange, fixAtomsLast, fixAtoms1st,
      substituteAtmType
    * CELL_PARAMETERS_fromPWO, CELL_PARAMETERS_fromXSF
    * ATOMIC_POSITIONS_fromPWO, ATOMIC_POSITIONS_fromXSF
    * CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromPWO,
      CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF

List of exported commands for batch queuing:

    * SLURM, slurm_profile
    * LSF, lsf_profile
    * LL, ll_profile

TABLE OF CONTENTS

List of exported commands