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giannozz 3b55e4d268 Uninitialized variables related to 1/r pseudopotentials
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5363 c92efa57-630b-4861-b058-cf58834340f0
2009-02-01 14:27:53 +00:00
CPV - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
D3 Some undesired changes slipped into yesterday's commit. 2008-09-19 08:46:31 +00:00
Doc Complain if unexpected diagonalization is required 2008-11-21 17:36:45 +00:00
EE Input variables were used in a declaration before they were defined - some 2008-09-25 08:32:32 +00:00
GIPAW Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
GUI improved description 2008-12-05 09:31:01 +00:00
Gamma Further cleanup. 2009-01-15 16:55:41 +00:00
Modules Bug fix: some variables were allocated twice in the reader of the new pp 2009-01-15 16:34:59 +00:00
Multigrid Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
PH Problem with the Fermi energy shift in the noncollinear magnetic case. 2009-01-30 14:52:09 +00:00
PP - substitution of deferred dimensions (*) with actual dimensions . 2008-12-22 16:29:13 +00:00
PW - bug fix: there was a synchronization problem between processor groups 2009-01-31 14:42:40 +00:00
PWCOND make.depend updated 2008-12-02 12:38:23 +00:00
VdW More cleanup (?): modules "uspp" and "symme" extracted from "pwcom" 2008-08-23 17:55:06 +00:00
XSpectra Corrected a bug in the script extracting the core states 2008-09-16 14:05:49 +00:00
atomic Uninitialized variables related to 1/r pseudopotentials 2009-02-01 14:27:53 +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 Minor documentation updates: added references for more functionals 2009-01-12 08:08:16 +00:00
examples Added an example of DFPT+PAW+GGA. 2009-01-01 12:50:23 +00:00
flib Minor documentation updates: added references for more functionals 2009-01-12 08:08:16 +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 Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
tests New test had not been added in previous commit 2008-11-25 11:22:08 +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 Minor documentation updates: added references for more functionals 2009-01-12 08:08:16 +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.