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giannozz 3ac7eed5cb Since I accidentally deleted data_structure_custom.f90, here is the rest of
the EXX patch, that may or may not work (but cannot be any worse than before).
The problem was in the definition of the reduced FFT grid (cutoff ecutfock)
used by EXX: it must be the same for all pools. Not sure the way it is defined
now it is completely correct, though.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13728 c92efa57-630b-4861-b058-cf58834340f0
2017-08-19 13:06:13 +00:00
COUPLE make.sys => make.inc. All other codes using make.sys should modify their build 2016-06-25 07:26:50 +00:00
CPV Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
Doc Since I accidentally deleted data_structure_custom.f90, here is the rest of 2017-08-19 13:06:13 +00:00
EPW Debug lscreen with the lookup table. 2017-08-18 13:50:55 +00:00
FFTXlib - clean-up 2017-08-17 17:25:28 +00:00
GUI Adopting to new versions of itk-4.*. 2017-07-10 14:22:53 +00:00
GWW MAJOR restructuring of the FFTXlib library 2017-08-01 20:31:02 +00:00
KS_Solvers Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
LAXlib Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
LR_Modules MAJOR restructuring of the FFTXlib library 2017-08-01 20:31:02 +00:00
Modules Fixes and extensions to ESM, by Minoru. To be completed: compiles and works 2017-08-19 12:59:26 +00:00
NEB Fixes and extensions to ESM, by Minoru. To be completed: compiles and works 2017-08-19 12:59:26 +00:00
PHonon The tensors file was not collected. 2017-08-05 09:23:50 +00:00
PP MAJOR restructuring of the FFTXlib library 2017-08-01 20:31:02 +00:00
PW Since I accidentally deleted data_structure_custom.f90, here is the rest of 2017-08-19 13:06:13 +00:00
PWCOND LAXlib was missing from pwcond Makefile 2017-08-04 11:26:37 +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 MAJOR restructuring of the FFTXlib library 2017-08-01 20:31:02 +00:00
UtilXlib simplification of mp_bands_util module 2017-08-09 05:58:51 +00:00
XSpectra KS_Solvers directory has been created with three subdirectories: 2017-07-29 12:19:19 +00:00
archive hopefully fixed problem of the pgi compilers with the fox library 2017-08-04 12:05:09 +00:00
atomic Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
clib F77_FUNC wrapper for C routines deleted with all associated configure machinery. 2017-07-28 13:55:26 +00:00
dev-tools Update release script 2017-03-02 22:49:05 +00:00
include F77_FUNC wrapper for C routines deleted with all associated configure machinery. 2017-07-28 13:55:26 +00:00
install typo correction on previous commit 2017-08-09 07:08:38 +00:00
pseudo Added needed PP - it would be preferrable to use either an already available 2016-04-21 18:41:14 +00:00
test-suite Minor test-suite changes: 2017-08-19 12:45:56 +00:00
upftools UtilXlib directory created to contain a library (libutil.a) for 2017-07-26 11:15:20 +00:00
.gitignore Upon suggestion of Nicola Mounet et al. 2017-02-12 18:46:41 +00:00
.travis.yml Travis CI runs over a Ubuntu distro which does not support MPI-3. 2017-02-12 23:02:49 +00:00
License
Makefile adding the forgotten install/configure file together with few other things 2017-07-30 20:54:07 +00:00
README Obsolete quote of Democritos as promoter of Quantum ESPRESSO 2016-06-17 12:54:16 +00:00
TODO make.sys => make.inc. All other codes using make.sys should modify their build 2016-06-25 07:26:50 +00:00
configure The "configure" script is supposed to do a "make clean" except with -s option 2017-07-31 16:49:52 +00:00
environment_variables KS_Solvers directory has been created with three subdirectories: 2017-07-29 12:19:19 +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).

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.