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Next: [edit] Installation Up: User's Guide for Quantum-ESPRESSO Previous: [edit] Terms of use

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Presently, the Quantum-ESPRESSO package is only distributed in source form; some precompiled executables (binary files) are provided only for PWgui. Providing binaries would require too much effort and would work only for a small number of machines anyway.

Stable releases of the Quantum-ESPRESSO source package (current version is 4.0) can be downloaded from this URL: http://www.pwscf.org/download.htm.

Uncompress and unpack the distribution using the command:

    tar zxvf espresso-4.0.tar.gz

(a hyphen before "zxvf" is optional). If your version of "tar" doesn’t recognize the "z" flag:

    gunzip -c espresso-4.0.tar.gz | tar xvf -

A directory espresso-4.0/ , containing the distribution, will be created. Occasionally, patches for the current version, fixing some errors and bugs, may be distributed as a "diff" file. In order to install a patch (for instance):

  cd espresso-4.0/
  patch -p1 < /path/to/the/diff/file/espresso-4.0.1.diff

If more than one patch is present, they should be applied in the correct order.

The bravest may access the (unstable) development version via anonymous CVS (Concurrent Version System): see the developer manual, section Developer_Manual#Using CVS.

Directory structure of the common part for all packages:

 Modules/    Source file for modules that are common to all programs
 include/    files *.h included by fortran source files
 clib/       external libraries written in C
 flib/       external libraries written in Fortran
 install/    machine-dependent makefiles and tools for compilation and installation
 pseudo/     pseudopotential files used by examples
 upftools/   Source files for converters to unified pseudopotential format (UPF)
 examples/   Contains sample input and output files
 tests/      Contains automated tests (since v.4)
 Doc/        Documentation

Directory structure of the PWscf package:

 PW/         Source files for scf calculations (pw.x)
 PP/         Source files for post-processing of pw.x data file
 PH/         Source files for phonon calculations (ph.x) and analysis programs
 Gamma/      Source files for Gamma-only phonon calculation (phcg.x)
 D3/         Source files for third-order derivative calculations (d3.x)
 PWCOND/     Source files for conductance calculations (pwcond.x)
 pwtools/    Source files for miscellaneous analysis programs
 vdW/        Source files for calculation of the molecular polarizability 
             at finite (imaginary) frequency using approximated Thomas-Fermi
             + von Weizacker scheme
 CPV/        Source files for Car-Parrinello code CP/FPMD
 atomic/     Source files for the pseudopotential generation package
 atomic_doc/ Documentation, tests and examples for the above
 iotk/       Input/Output Toolkit
 GUI/        Graphical User Interface (PWgui)

next up previous
Next: [edit] Installation Up: User's Guide for Quantum-ESPRESSO Previous: [edit] Terms of use
Paolo Giannozzi 2008-07-01