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giannozz e21bcf37ab iargc shouldn't be defined external (gfortran doesn't like it)
Same constants used in the rest of the code (please check!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5434 c92efa57-630b-4861-b058-cf58834340f0
2009-02-19 09:38:47 +00:00
CPV additions to makefile files needed by the new DFT+DMFT part 2009-02-12 08:09:57 +00:00
D3 A few conflicts with the changes in phcom. These conflicts are due to 2009-02-14 14:01:59 +00:00
Doc Updated - please do not forget to mention fixed bugs here! 2009-02-04 18:16:41 +00:00
EE Input variables were used in a declaration before they were defined - some 2008-09-25 08:32:32 +00:00
GIPAW Compilation problem after last addition 2009-02-13 12:11:14 +00:00
GUI improved description 2008-12-05 09:31:01 +00:00
Gamma More h_psi and s_psi cleanup and harmonization. There shouldn't be any 2009-02-17 11:43:48 +00:00
Modules Tabulators replaced by white spaces (they confuse some compilers). 2009-02-17 14:51:24 +00:00
Multigrid Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
PH More h_psi and s_psi cleanup and harmonization. There shouldn't be any 2009-02-17 11:43:48 +00:00
PP gfortran complains about length of lines (standard is 132) - do loop with 2009-02-19 09:05:05 +00:00
PW Tabulators replaced by white spaces (they confuse some compilers). 2009-02-17 14:51:24 +00:00
PWCOND Name conflict between module start_k and variable with the same name 2009-02-19 09:14:51 +00:00
VdW A few conflicts with the changes in phcom. These conflicts are due to 2009-02-14 14:01:59 +00:00
XSpectra iargc shouldn't be defined external (gfortran doesn't like it) 2009-02-19 09:38:47 +00:00
atomic First attempt towards an easier to plot format for atomic pseudo-wavefunctions. 2009-02-06 18:17:17 +00:00
atomic_doc A hard oxygen PP added (to be used for short OH bonds). H PPs modified. 2009-01-21 16:59:24 +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 Updated 2009-02-16 13:48:38 +00:00
examples Improved output messages. 2009-02-14 09:05:01 +00:00
flib Yet another fix to the routines producing atomic numbers 2009-02-16 08:00:21 +00:00
include Minor changes for Sun Sparcs 2008-11-04 11:04:30 +00:00
install Better treatment of the case of mismatching serial/parallel compiler: 2009-01-26 21:12:41 +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 test for real-space augmentation with paw 2009-02-17 08:32:22 +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 Better treatment of the case of mismatching serial/parallel compiler: 2009-01-26 21:12:41 +00:00
configure.ac Better treatment of the case of mismatching serial/parallel compiler: 2009-01-26 21:12:41 +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.