Presently, QUANTUM ESPRESSO is only distributed in source form;
some precompiled executables (binary files) are provided only for
PWgui.
Stable releases of the QUANTUM ESPRESSO source package (current version
is 4.3.2) can be downloaded from this URL:
http://www.quantum-espresso.org/download.php.
Uncompress and unpack the core distribution using the command:
tar zxvf espresso-X.Y.Z.tar.gz(a hyphen before "zxvf" is optional) where X.Y.Z stands for the version number. If your version of tar doesn't recognize the "z" flag:
gunzip -c espresso-X.Y.Z.tar.gz | tar xvf -A directory espresso-X.Y.Z/ will be created. Given the size of the complete distribution, you may need to download more packages and to unpack them following the same procedure (they will unpack into the same directory).
Plug-ins such as YAMBO or PLUMED should instead be downloaded into subdirectory archive but NOT UNPACKED OR UNCOMPRESSED: command make will take care of this during installation. GIPAW is automatically downloaded from http://qe-forge.org/frs/?group_id=37 and compiled by typing make gipaw from the main espresso directory.
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-X.Y.Z/ patch -p1 < /path/to/the/diff/file/patch-file.diffIf more than one patch is present, they should be applied in the correct order.
Daily snapshots of the development version can be downloaded from the developers' site qe-forge.org: follow the link ''Quantum ESPRESSO'', then ''SCM''. Beware: the development version is, well, under development: use at your own risk! The bravest may access the development version via anonymous access to the Subversion (SVN) repository : see the Developer Manual (Doc/developer_man.pdf), section ''Using SVN''.
The QUANTUM ESPRESSO distribution contains several directories. Some of them are common to all packages:
Modules/ | source files for modules that are common to all programs |
include/ | files *.h included by fortran and C source files |
clib/ | external libraries written in C |
flib/ | external libraries written in Fortran |
extlibs/ | archive of external libraries LAPACK, BLAS and iotk |
install/ | installation scripts and utilities |
pseudo/ | pseudopotential files used by examples |
upftools/ | converters to unified pseudopotential format (UPF) |
examples/ | sample input and output files |
Doc/ | general documentation |
archive/ | contains plug-ins in .tar.gz form |
PW/ | PWscf: source files for scf calculations (pw.x) |
pwtools/ | PWscf: source files for miscellaneous analysis programs |
tests/ | PWscf: automated tests |
NEB/ | PWneb: source files for NEB calculations (neb.x) |
PP/ | PostProc: source files for post-processing of pw.x data file |
PH/ | PHonon: source files for phonon calculations (ph.x) and analysis |
Gamma/ | PHonon: source files for Gamma-only phonon calculation (phcg.x) |
D3/ | PHonon: source files for third-order derivative calculations (d3.x) |
PWCOND/ | PWcond: source files for conductance calculations (pwcond.x) |
vdW/ | VdW: source files for molecular polarizability calculation at finite frequency |
CPV/ | CP: source files for Car-Parrinello code (cp.x) |
atomic/ | atomic: source files for the pseudopotential generation package (ld1.x) |
atomic_doc/ | Documentation, tests and examples for atomic |
GUI/ | PWGui: Graphical User Interface |