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COUPLE Obsolete reference to deleted variable removed 2015-12-21 12:50:36 +00:00
CPV No CP compiles with NAG, easy fix. 2016-01-06 21:05:04 +00:00
Doc Unified style 2016-01-06 22:09:09 +00:00
FFTXlib Minor imporvements. 2015-12-26 09:34:51 +00:00
GUI version update 2015-06-19 19:22:59 +00:00
GWW - again dependencies 2015-11-21 11:14:56 +00:00
Modules Believe it or not, if a and b are supposedly equal numbers, (a > b) = .T. 2016-01-05 18:41:58 +00:00
NEB Extrapolation machinery moved to a module, related variables removed from 2016-01-02 13:24:44 +00:00
PHonon Extrapolation machinery moved to a module, related variables removed from 2016-01-02 13:24:44 +00:00
PP A few more '' in formats converted into " 2015-12-16 08:10:02 +00:00
PW Update to the user guide: CPU and RAM requirements for hybrid functionals 2016-01-06 21:30:52 +00:00
PWCOND - again dependencies 2015-11-21 11:14:56 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA QHA broken by format change 2014-04-09 11:14:35 +00:00
TDDFPT bin directory removed if distclean invoked 2016-01-05 17:46:53 +00:00
VdW - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
XSpectra - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
archive qe patch for plumed-1.3 updated to qe-5.2. Removal of veryold PLUMED-latest.tar.gz. 2015-06-11 13:51:00 +00:00
atomic shorname len must comply (20 instead of 6, see Modules/funct.f90) 2015-12-29 07:23:17 +00:00
clib - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
dev-tools Updates 2015-12-29 08:09:04 +00:00
flib * The local correlation energy of B3LYP hybrid functional wasn't the "true" 2015-12-16 22:29:30 +00:00
include Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler 2015-09-24 13:10:28 +00:00
install plugin references updated 2016-01-06 22:54:47 +00:00
pseudo Support for ballistic transport with DFT+U using pseudopotential projectors added to PWcond. 2012-10-24 09:41:28 +00:00
test-suite Removing the constrain of exporting ESPRESSO_ROOT every time, especially when test-suite is located in the espresso main directory 2016-01-05 21:40:47 +00:00
upftools - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile New Makefile message if no target specified 2016-01-05 15:18:42 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Minor updates to documentation 2014-05-30 07:42:46 +00:00
configure bash instead of sh 2016-01-06 13:39:32 +00:00
environment_variables Reverted to original changes adopter to simplify local testing 2015-09-16 10:34:26 +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.