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dalcorso 9501d97cdd Bug fix: if some occupations were missing the code started an infinite loop
that filled the disk with garbage.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5469 c92efa57-630b-4861-b058-cf58834340f0
2009-03-11 14:17:24 +00:00
CPV Added possibility to calculate Wannier functions through Jacobi rotations 2009-03-04 10:43:48 +00:00
D3 D3 updated with the recent changes to phonon. 2009-03-05 16:11:01 +00:00
Doc Added possibility to calculate Wannier functions through Jacobi rotations 2009-03-04 10:43:48 +00:00
EE Input variables were used in a declaration before they were defined - some 2008-09-25 08:32:32 +00:00
GIPAW Removed the scaling of the pseudo wave functions after a discussion 2009-02-24 10:13:34 +00:00
GUI improved description 2008-12-05 09:31:01 +00:00
Gamma erfc set to external, i.e. the one in erf.f90 - the system erfc on some 2009-02-23 17:44:13 +00:00
Modules Bug fix: if some occupations were missing the code started an infinite loop 2009-03-11 14:17:24 +00:00
Multigrid Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
PH The displacement patterns are classified according to the irreducible 2009-03-11 13:35:39 +00:00
PP Small cleanup. 2009-02-26 09:07:41 +00:00
PW nelup, neldw, nelec should be compared to real numbers 2009-03-10 15:12:46 +00:00
PWCOND Added the check on the number of allowed CPUs (A. Smogunov) 2009-02-26 10:39:49 +00:00
VdW vdw updated with the recent changes to phonon. 2009-03-06 15:16:58 +00:00
XSpectra iargc shouldn't be defined external (gfortran doesn't like it) 2009-02-19 09:38:47 +00:00
atomic Other routines with unused variables, and removed old unused routines. 2009-02-25 16:51:30 +00:00
atomic_doc Added a small script to clean all the pseudopotentials in pseudo_library. 2009-03-05 17:29:43 +00:00
clib Minor changes for Sun Sparcs 2008-11-04 11:04:30 +00:00
dev-tools adding one exception to def vs module file comparison for automatic 2008-12-02 12:13:47 +00:00
doc-def I don't see any good reason why the postprocessing shouldn't work in 2009-02-25 18:08:13 +00:00
examples EXX_example has been updated 2009-03-06 23:27:41 +00:00
flib It is not a good idea to check the second element of an array which could 2009-03-06 09:26:41 +00:00
include Minor changes for Sun Sparcs 2008-11-04 11:04:30 +00:00
install Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 2009-02-25 16:45:57 +00:00
pseudo Added an example of ph.x with PAW. 2008-12-03 09:22:07 +00:00
pwtools Tabulators replaced by white spaces (they confuse some compilers). 2009-02-17 14:51:24 +00:00
tests Reference fixed (the previous version was computed with another dataset) 2009-02-20 08:25:01 +00:00
upftools Common "symme" moved to a separate file; some cleanup. Symmetries of the 2008-08-22 15:53:34 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile - make tar now creates a tar file without GUI/ directory. 2008-11-28 14:55:31 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO More h_psi and s_psi cleanup and harmonization. There shouldn't be any 2009-02-17 11:43:48 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
config.guess More minor tweaking: obsolete or useless variables removed, 2006-09-21 20:07:55 +00:00
config.sub added autoconf-based configure (file "configure.new") and related files 2003-11-13 13:35:10 +00:00
configure Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 2009-02-25 16:45:57 +00:00
configure.ac Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 2009-02-25 16:45:57 +00:00
configure.msg.in The check for dependencies must be done after fft_defs.h is written 2006-09-21 15:35:25 +00:00
cvs2cl.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
ifcmods.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
includedep.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
install-sh added autoconf-based configure (file "configure.new") and related files 2003-11-13 13:35:10 +00:00
make.sys.in Minor changes to installation and its documentation 2008-10-24 12:41:05 +00:00
makedeps.sh Added compilation for xspectra.x 2008-06-19 16:15:17 +00:00
moduledep.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
namedep.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00

README

This is the distribution of the Quantum-ESPRESSO suite of codes (ESPRESSO: 
opEn-Source Package for Research in Electronic Structure, Simulation, 
and Optimization), promoted by the DEMOCRITOS National Simulation Center 
of the Italian INFM (http://www.democritos.it). 

Quick installation instructions for the impatient:
   ./configure [options]
   make all
("make" alone prints a list of acceptable targets). Binaries go in bin/.
For more information, see the documentation contained in directory Doc/,
consult the web site http://www.quantum-espresso.org/ and in particular
the Wiki page http://www.quantum-espresso.org/wiki/index.php/Main_Page .

All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.