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cavazzon b3be124201 - reduce replaced by mp_sum
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4825 c92efa57-630b-4861-b058-cf58834340f0
2008-04-19 16:28:45 +00:00
CPV Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
D3 Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
Doc Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. 2008-04-09 23:39:53 +00:00
GIPAW - reduce replaced with mp_sum 2008-04-18 16:53:54 +00:00
GUI updating custom tcltk utility lib 2008-03-13 09:47:15 +00:00
Gamma Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
Modules - new interfaces required to replace reduce with mp_sum 2008-04-19 10:12:09 +00:00
PH - reduce replaced with mp_sum 2008-04-19 10:14:45 +00:00
PP - reduce replaced by mp_sum 2008-04-19 16:28:45 +00:00
PW Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
PWCOND Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
VdW Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
atomic bugfix, as radial grids are now only allocated up to mesh. 2008-04-18 12:36:15 +00:00
atomic_doc On popular request: added the possibility to save all-electron and pseudo 2008-04-16 10:12:11 +00:00
clib Support for Solaris PC with Sun compiler added 2008-01-16 15:23:43 +00:00
dev-tools Adding "helpdoc" utility, which is used to tranform the INPUT_*.def files 2008-03-12 14:14:58 +00:00
examples Removed obsolete PAW_example files 2008-04-16 09:12:35 +00:00
flib - added subroutine to read -northo XX or -ndiag XX command line parameter 2008-04-06 19:17:16 +00:00
include Support for Solaris PC with Sun compiler added 2008-01-16 15:23:43 +00:00
install - more configurations for MareNostrum 2008-04-10 10:22:21 +00:00
pseudo On popular request: added the possibility to save all-electron and pseudo 2008-04-16 10:12:11 +00:00
pwtools Updated code for Fermi Surface generation (Eyvaz) 2008-03-07 17:48:29 +00:00
tests PAW tests update and speed-up 2008-04-16 10:08:21 +00:00
upftools This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile the "iotk" utility for file conversion is compiled together with iotk. 2008-02-27 15:04:38 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO Directory dev-tools/, containing various scripts, added - for the time 2008-02-18 21:45:41 +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 Added warning for serial/parallel compiler mismatch. Not that anybody 2008-03-19 11:58:19 +00:00
configure.ac - more configurations for MareNostrum 2008-04-10 10:22:21 +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 CP/PP interface fixed for the case of spin-polarized calculations 2008-04-08 10:53:25 +00:00
makedeps.sh Minor updates 2007-09-03 13:13:43 +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.