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oliviero 997b61d9e4 fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid.
The bug was for the not-so-common case of machines where nr1x != nr1, loops in real-space should skip unphysical points.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13536 c92efa57-630b-4861-b058-cf58834340f0
2017-05-29 10:29:28 +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 Cleanup, clarifications, one likely bug in parallel 2017-05-24 17:14:19 +00:00
Doc Examples for magnetic anisootropy with force theorem updated 2017-05-26 11:16:13 +00:00
EPW Only master node writes the linewidth.elself file. 2017-05-10 14:02:21 +00:00
FFTXlib Typo present since long time corrected 2017-04-30 10:32:11 +00:00
GUI Fix to work on the machine I use to generate a release 2017-03-02 22:47:00 +00:00
GWW Module pwcom should not contain references to other modules 2017-05-08 15:26:53 +00:00
LAXlib Missing object files 2017-01-23 23:42:55 +00:00
LR_Modules Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double 2017-02-17 13:11:41 +00:00
Modules fixed a bug in fd_gradient (only called by Environ) and added some checks in other routines with loops on real-space grid. 2017-05-29 10:29:28 +00:00
NEB Various small changes, updated acknowledgments and make.depend: 2017-04-08 06:24:01 +00:00
PHonon npw should no longer ne used as global variabe 2017-05-25 14:08:31 +00:00
PP Examples for magnetic anisootropy with force theorem updated 2017-05-26 11:16:13 +00:00
PW small inconsistency in the printed HOMO-LUMO gap fixed. 2017-05-26 10:43:57 +00:00
PWCOND Update examples with smearing=mv 2017-02-18 20:01:41 +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 Beginning of cleanup for charge density I/O: PW-specific routines separated 2017-05-09 20:04:16 +00:00
XSpectra bug fixed: variable U_projection_type was muted by a non-init 2017-05-25 09:13:02 +00:00
archive File iotk/include/iotk_auxmacros.h made rw-r--r-- 2017-02-11 08:27:51 +00:00
atomic Documentation updated 2016-11-17 07:00:30 +00:00
clib Forgotten include file, has been moved to FFTXlib/ 2016-09-23 20:30:11 +00:00
dev-tools Update release script 2017-03-02 22:49:05 +00:00
include Minor documentation update 2017-05-05 20:22:56 +00:00
install Link for GIPAW updated so that it compiles with the svn version 2017-05-18 13:18:36 +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 Phonon test already present in test-suite is activated by make run-tests-ph-* 2017-05-16 14:49:23 +00:00
upftools read_upf_tofile can be used also on upf_v1. 2017-05-04 16:43:28 +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 O-sesame 2003-01-19 21:58:50 +00:00
Makefile Miscellaneous cleanup: removal of now, minor corrections. Everything should be 2017-05-25 14:36:54 +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 make.sys => make.inc. All other codes using make.sys should modify their build 2016-06-25 07:26:50 +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).

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.