Go to file
oliviero c9a8161195 Cleaned the makov-payne subroutine from most of the Environ related calculations, reverted makedeps.sh to the previous version.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8937 c92efa57-630b-4861-b058-cf58834340f0
2012-04-30 18:15:46 +00:00
CPV CP + electric field in parallel wasn't working any longer due to a missing 2012-04-26 19:56:10 +00:00
Doc Should have read what I wrote befaore commiting 2012-04-10 17:25:18 +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 Small modification of the ENVIRON version of pw. Makov-payne correction in the presence of a dielectric environ. 2012-04-24 13:46:15 +00:00
NEB Misc minor fixes: obsolete reference to libsolvent removed; module 2012-04-25 12:46:47 +00:00
PHonon documentation 2012-04-19 13:20:23 +00:00
PP Small corrections to the dipole example script. 2012-04-06 13:48:46 +00:00
PW Cleaned the makov-payne subroutine from most of the Environ related calculations, reverted makedeps.sh to the previous version. 2012-04-30 18:15:46 +00:00
PWCOND Coommunicators in mix_pot reverted to previous value; mix_pot is 2012-02-22 14:50:25 +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 Misc minor fixes: obsolete reference to libsolvent removed; module 2012-04-25 12:46:47 +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 Cleanup of the "divide" routine. I also change the order of arguments 2012-02-20 15:47:33 +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 Use of -D__BANDS is not needed anymore in PW. 2012-04-12 10:04:27 +00:00
install Cleaned the makov-payne subroutine from most of the Environ related calculations, reverted makedeps.sh to the previous version. 2012-04-30 18:15:46 +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 Makefile and plugin_makefile modified for pwcond 2012-04-17 14:21:43 +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.