report.tcl

5.0 Querying Useful Info

::pwtk::report

5.0 Querying Useful Info

DESCRIPTION

PWTK has hundreds of different commands. To help user navigating among them, PWTK provides a useful interactive 'report' command.

The usage of 'report' is:

       report WHAT ?arg? ?arg? ...

To get the help about 'report' itself, type 'report' in the PWTK interactive prompt (%), i.e.:

     % report

     Possible items to query with report are:
     
       report structure ?EXECUTABLE? ?EXECUTABLE? ...
              report structure of inputs for specified QE executables as
              used by PWTK (if no executable is specified, input structures
              of all supported QE executables are reported)
     
       report exceptions
              report all PWTK naming exceptions (e.g., in PWTK, some cards
              and namelists have different names than in QE)
     
       report programs
              report all QE executables supported by PWTK and their
              associated runCmd commands and input namespaces
     
       report plugins
              report all QE plugins (e.g. environ, oscdft...) supported by PWTK
     
       report commands PATTERN
              report all PWTK commands that matches PATTERN, where PATTERN
              is either a QE executable, PWTK namespace, or pattern
     
       report exported PATTERN
              report all PWTK exported commands (i.e. commands that can be
              used without the ::pwtk prefix) that matches PATTERN, where
              PATTERN is either a QE executable, PWTK namespace, or pattern

       report cmd COMMAND
              report if the COMMAND command exists and can be used without
              the namespace qualifiers (e.g. without the ::pwtk prefix)

REMARK

It is not required to type the whole subcommand of report, but only a unique substring, e.g., 'report exp' is equivalent to 'report exported'.

EXAMPLE

To get the help about exported commands associated with the pw.x executable, type:

     % report exported pw.x
     
     * pw.x run command:
     runPW   (or runXX pw.x)
     
     * pw.x rerun command:
     rerunPW   (or rerunXX pw.x)
     
     * pw.x input commands:
     ADDITIONAL_K_POINTS ATOMIC_FORCES ATOMIC_POSITIONS
     ATOMIC_POSITIONS_fromPWO ATOMIC_POSITIONS_fromXSF ATOMIC_SPECIES
     ATOMIC_VELOCITIES CELL CELL_PARAMETERS
     CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromPWO
     CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF
     CELL_PARAMETERS_fromPWO CELL_PARAMETERS_fromXSF CONSTRAINTS
     CONTROL ELECTRONS FCP HUBBARD IONS K_POINTS OCCUPATIONS RISM
     SOLVENTS SYSTEM deleteAtoms deleteAtoms1st deleteAtomsLast
     deleteAtomsRange fixAtoms fixAtoms1st fixAtomsLast fixAtomsRange
     insertAtoms load_fromPWI pwi_clear pwi_fprint pwi_get
     pwi_visualize replaceCoor substituteAtmType substituteAtom
     substituteAtoms
     
     * pw.x output commands:
     pwo_alat pwo_conv_thr pwo_dipole pwo_ecutrho pwo_ecutwfc
     pwo_efermi pwo_etot pwo_etot_conv_thr pwo_forc_conv_thr
     pwo_ibrav pwo_mixing_beta pwo_nat pwo_nbnd pwo_nelec pwo_ntyp
     pwo_press pwo_totene pwo_totfor pwo_totmag pwo_volume pwo_xc

TABLE OF CONTENTS

5.0 Querying Useful Info