TABLE OF CONTENTS

2.5 Retrieving Input Data

DESCRIPTION

  1. Commands for retrieving input data
  2. How to clear namelists and cards

User commands for retrieving input data for various Quantum ESPRESSO programs. The lists below are in the following form: 

    * user_command => Tcl proc that provides the command

To see the explanation of a given user_command, click on the corresponding Tcl proc.

Commands for retrieving input data

In general, there are two commands for retrieving input data:

• COMMANDS for retrieving pw.x input data: 

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

• COMMANDS for retrieving cp.x input data: 

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

• COMMANDS for retrieving neb.x input data: 

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

• COMMANDS for retrieving pp.x input data: 

   * ppi_fprint => ::pwtk::ppi::fprint
   * ppi_get    => ::pwtk::ppi::get

• COMMANDS for retrieving projwfc.x input data: 

   * pri_fprint => ::pwtk::pri::fprint
   * pri_get    => ::pwtk::pri::get

• COMMANDS for retrieving molecularpdos.x input data: 

   * mpdi_fprint  => ::pwtk::mpdi::fprint
   * mpdi_get     => ::pwtk::mpdi::get

• COMMANDS for retrieving dos.x input data: 

   * di_fprint => ::pwtk::di::fprint
   * di_get    => ::pwtk::di::get

• COMMANDS for retrieving bands.x input data: 

   * bi_fprint => ::pwtk::bi::fprint
   * bi_get    => ::pwtk::bi::get

• COMMANDS for retrieving ph.x input data: 

   * phi_fprint   => ::pwtk::phi::fprint
   * phi_get      => ::pwtk::phi::get
   * phi_getTitle => get the title-line of the ph.x input data (see: ::pwtk::phi::getTitle)
   * phi_getAffix => get the "affi"x cards of the ph.x input data (see: ::pwtk::phi::getAffix)

• COMMANDS for retrieving dynmat.x input data: 

   * dmi_fprint => ::pwtk::dmi::fprint
   * dmi_get    => ::pwtk::dmi::get

• COMMANDS for retrieving matdyn.x input data: 

   * mdi_fprint => ::pwtk::mdi::fprint
   * mdi_get    => ::pwtk::mdi::get
   * mdi_getAffix => ::pwtk::mdi::getAffix

• COMMANDS for retrieving q2r.x input data: 

   * q2ri_fprint   => ::pwtk::q2ri::fprint
   * q2ri_get      => ::pwtk::q2ri::get
   * q2ri_getAffix => ::pwtk::q2ri::getAffix

• COMMANDS for retrieving hp.x input data: 

   * hpi_fprint => ::pwtk::hpi::fprint
   * hpi_get    => ::pwtk::hpi::get

• COMMANDS for retrieving turbo_davidson.x input data: 

   * davi_fprint => ::pwtk::davi::fprint
   * davi_get    => ::pwtk::davi::get

• COMMANDS for retrieving turbo_lanczos.x input data: 

   * lani_fprint => ::pwtk::lani::fprint
   * lani_get    => ::pwtk::lani::get

• COMMANDS for retrieving turbo_eels.x input data: 

   * eelsi_fprint => ::pwtk::eelsi::fprint
   * eelsi_get    => ::pwtk::eelsi::get

• COMMANDS for retrieving turbo_spectrum.x input data: 

   * speci_fprint => ::pwtk::speci::fprint
   * speci_get    => ::pwtk::speci::get

How to clear namelists and cards

• COMMAND for clearing namelists and cards 

   * input_clear => ::pwtk::input::clear

For example, SYSTEM namelist and ATOMIC_POSITIONS card can be cleared (unset) with the following call: 

    input_clear SYSTEM ATOMIC_POSITIONS