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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8692 c92efa57-630b-4861-b058-cf58834340f0
2012-02-20 09:34:55 +00:00
CPV divide now with argument comm. all calls 2012-02-20 09:34:55 +00:00
Doc Minor additions to the developers guide 2012-02-17 15:59:26 +00:00
GUI adding support for ibrav=-5 and -12 2012-02-03 07:41:32 +00:00
GWW seqopn moved to Modules/io_files.f90 not only to keep company to diropn but also to have an explicit interface. This is necessary to introduce an optional argument to specify the directory (as it had been done for davcio some time ago). This is also necessary for the d3 code, but can also help a finer grained distribution of temporary files. 2012-02-13 15:12:29 +00:00
Modules - new function mp_circular_shift_left used in parallel matrix multiplication 2012-02-19 07:53:46 +00:00
NEB Obsolete variable removed. What is this routine useful for? I don't think these variables 2012-02-17 20:26:01 +00:00
PHonon divide now with argument comm. all calls 2012-02-20 09:34:55 +00:00
PP Added micro-section on units 2012-02-17 12:39:52 +00:00
PW divide now with argument comm. all calls 2012-02-20 09:34:55 +00:00
PWCOND divide now with argument comm. all calls 2012-02-20 09:34:55 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Added missing quotes 2011-10-18 14:09:19 +00:00
TDDFPT Fixed check_pw.tcl for the case of EXX calculations. 2012-02-17 18:06:55 +00:00
VdW I've modified h_psiq in order to accept one more argument (the igkq mapping) and get rid of those if/then conditions. 2012-02-13 15:06:05 +00:00
XSpectra divide now with argument comm. all calls 2012-02-20 09:34:55 +00:00
archive extlibs deleted moved to archive and main install 2012-01-03 11:33:44 +00:00
atomic Very minor corrections (misspells etc) 2012-02-10 13:19:37 +00:00
clib Apparently the t_mode c structure is not so trivial to use, removed the possobility to specify an umask in mkdir and removed the interface to chmod 2012-02-06 15:03:21 +00:00
dev-tools adding bands.x and dos.x modules to pwgui 2012-01-23 11:13:22 +00:00
flib OpenMP improvements for stresses and forces calculations. 2012-02-18 14:49:55 +00:00
include Removed EXX preprocessing option: now the code will perform EXX 2012-02-01 21:07:04 +00:00
install Global change in name of the solvent-related module, going from Solvent to Environ. All the modifications are still 2012-02-14 16:18:50 +00:00
pseudo Backward-compatibility with old PP format solved hopefully for good. 2011-06-25 14:55:05 +00:00
upftools Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91 2012-02-15 09:03:10 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Global change in name of the solvent-related module, going from Solvent to Environ. All the modifications are still 2012-02-14 16:18:50 +00:00
README Cleanup 2012-01-20 12:32:15 +00:00
TODO Very minor corrections (misspells etc) 2012-02-10 13:19:37 +00:00
configure configure wrapper doesn't choke any longer on variables containing spaces. 2010-06-18 17:24:05 +00:00
environment_variables now environment_variables non executable 2012-02-20 08:33:16 +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 IOM-DEMOCRITOS National Simulation Center 
of the Italian CNR (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 general documentation in directory Doc/, 
package-specific documentation in */Doc/, and the web site
http://www.quantum-espresso.org/

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.