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dalcorso 3e7f0affa6 Cleanup. File iunigk is opened only when used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5079 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 08:06:01 +00:00
CPV - bug fix in 'fpmd' and variable cell: constant ema0bg was not properly set 2008-07-27 15:06:02 +00:00
D3 Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
Doc Minor update to documentation 2008-07-01 09:19:20 +00:00
EE changes to the parallelization strategy by Eduardo and inclusion of some 2008-06-30 17:13:03 +00:00
GIPAW Eliminated debug writing forgotten in init_gipaw_1.f90 2008-06-30 14:44:47 +00:00
GUI cleanup 2008-06-02 13:22:09 +00:00
Gamma Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
Modules A tentative to improve the phonon recover. 2008-07-23 08:46:48 +00:00
Multigrid change tsecnd() in scnds() and 2008-06-19 14:47:18 +00:00
PH Cleanup. File iunigk is opened only when used. 2008-07-28 08:06:01 +00:00
PP - minor change to better interface PW with GW, 2008-07-10 11:33:47 +00:00
PW lberry + noncolin not implemented. Introduced a check to stop the pw.x code 2008-07-25 08:53:15 +00:00
PWCOND Automatically generated 2D k points are converted to crystallographic 2008-06-25 13:16:10 +00:00
VdW Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
XSpectra Minor modifications to the xspectra code: 2008-06-30 15:44:59 +00:00
atomic Little voodoo change in paw_onecenter to prevent extremely uncommond but 2008-07-22 12:41:30 +00:00
atomic_doc Added Pb pseudopotential. 2008-07-24 14:20:59 +00:00
clib Simple espressions parser re-inroduced in code for atomic positions and 2008-07-22 12:40:51 +00:00
dev-tools c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order 2008-06-16 12:08:18 +00:00
doc-def A tentative to improve the phonon recover. 2008-07-23 08:46:48 +00:00
examples Example 15 updated: masses were not correct 2008-07-22 09:20:03 +00:00
flib Added further check to triclinic case, as suggested by Javier Montoya 2008-07-22 09:32:29 +00:00
include Support for Solaris PC with Sun compiler added 2008-01-16 15:23:43 +00:00
install Minor changes for Pathscale compiler 2008-07-27 18:01:53 +00:00
pseudo On popular request: added the possibility to save all-electron and pseudo 2008-04-16 10:12:11 +00:00
pwtools changing output format for a0 from f6.2 to f7.3 2008-05-08 19:04:18 +00:00
tests Simple espressions parser re-inroduced in code for atomic positions and 2008-07-22 12:40:51 +00:00
upftools - token out of place, this was causing XLF to stop with an error 2008-07-24 09:56:01 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Added compilation for xspectra.x 2008-06-19 16:15:17 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO Minor update to documentation 2008-07-01 09:19:20 +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 Minor changes for Pathscale compiler 2008-07-27 18:01:53 +00:00
configure.ac Minor changes for Pathscale compiler 2008-07-27 18:01:53 +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 Added compilation for xspectra.x 2008-06-19 16:15:17 +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.