TABLE OF CONTENTS

2.6 Load and Retrieve Input Data

DESCRIPTION

This section explains how to load existing input files into PWTK and how to retrieve the current input data in PWTK

TABLE OF CONTENTS

  1. Load input data from existing input files
  2. Commands for retrieving input data

Load input data from existing input files

For the supported QE programs, the existing input files can be loaded into PWTK with the load_from* set of commands, where * stands for the uppercase name of the input namespace tail (e.g. PWI for ::pwtk::pwi, NEBI for ::pwtk::nebi, ...). To get the list of supported programs and their input namespaces, type report programs in the PWTK prompt.

Below is the list of load_from* commands for loading input files into PWTK: 

    * for pw.x             => load_fromPWI
    * for cw.x             => load_fromCPI
    * for neb.x            => load_fromNEBI
    * for pp.x             => load_fromPPI
    * for dos.x            => load_fromDI
    * for bands.x          => load_fromBI
    * for projwfc.x        => load_fromPRI
    * for molecularpdos.x  => load_fromMPDI
    * for ph.x             => load_fromPHI
    * for dynmat.x         => load_fromDMI
    * for matdyn.x         => load_fromMDI
    * for q2r.x            => load_fromQ2RI
    * for hp.x             => load_fromHPI
    * for turbo_davidson.x => load_fromDAVI
    * for turbo_lanczos.x  => load_fromLANI
    * for turbo_eels.x     => load_fromEELSI
    * for turbo_spectrum.x => load_fromSPECI
    * for cpppi.x          => load_fromCPPPI
    * for kcwi.x           => load_fromKCWI
    * for postahci.x       => load_fromPOSTAHCI
    * for band_inti.x      => load_fromBAND_INTI
    * for d3hessi.x        => load_fromD3HESSI
    * for oscdft_eti.x     => load_fromOSCDFT_ETI
    * for oscdft_ppi.x     => load_fromOSCDFT_PPI
    * for ppacfi.x         => load_fromPPACFI
    * for pprismi.x        => load_fromPPRISMI
    * for bgw2pwi.x        => load_fromBGW2PWI
    * for pw2bgwi.x        => load_fromPW2BGWI
    * for pw2gwi.x         => load_fromPW2GWI
    * for pw2wan90i.x      => load_fromPW2WAN90I
    * for pwcondi.x        => load_fromPWCONDI
    * for all_curri.x      => load_fromALL_CURRI
    * for ld1i.x           => load_fromLD1I

There are also commands for loading plugin input files into PWTK: 

    * for ENVIRON plugin => load_environ.in
    * for OSCDFT plugin  => load_oscdft.in
    * for ARTN plugin    => load_artn.in

Alternatively, one can use a generic load_from command (see ::pwtk::load_from). For example: 

    load_from pw.x scf.in

is equivalent to: 

    load_fromPWI scf.in

Commands for retrieving input data

For each supported QE programs, there are at least two commands for retrieving input data:

• *_get -- returns the input data (useful for storing the data into a given Tcl variable)
• *_fprint -- prints the input data to a file or stdout if the filename is not specified

where * stands for the input namespace tail.

Below are a few examples, i.e., a truncated list of commands for retrieving input data (the list is in the following form: "command => fully qualified Tcl proc that provides the command"):

• commands for retrieving the pw.x input data: 

   * pwi_fprint    => ::pwtk::pwi::fprint (print the pw.x input data to a file or stdout)
   * pwi_get       => ::pwtk::pwi::get (return the input data)
   * pwi_visualize => ::pwtk::pwi::get (visualize the structure with xcrysden)

• commands for retrieving the cp.x input data: 

   * cpi_fprint    => ::pwtk::cpi::fprint
   * cpi_get       => ::pwtk::cpi::get
   * cpi_visualize => ::pwtk::cpi::visualize

• commands for retrieving the neb.x input data: 

   * nebi_fprint    => ::pwtk::nebi::fprint
   * nebi_get       => ::pwtk::nebi::get
   * nebi_visualize => ::pwtk::nebi::visualize

• ...

REMARK

The *_get and *_fprint commands are usually not required in PWTK scripts. Their typical use is debugging, i.e., a user may like to check the input data before submitting a calculation.