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Carlo Cavazzoni 7d48ed9a9e nl indexes now in fft type 2017-12-24 16:22:32 +01:00
COUPLE Tests for COUPLE/ were not compiling either 2017-12-08 17:38:20 +00:00
CPV nl, nls, nlm, nlsm moved to fft type 2017-12-24 00:45:08 +01:00
Doc Replicated routine "set_bgrp_index" replaced by "divide" 2017-12-23 22:00:32 +01:00
EPW Debug of the el-pl 2017-12-13 19:15:00 +00:00
FFTXlib adding nl and nlm to fft_type 2017-12-24 00:15:56 +01:00
GUI explicitly stating fro which QE progs the 'M-x prog-insert-template' command is available 2017-09-28 10:44:59 +00:00
GWW The last *.f files in the distribution converted to *.f90 2017-10-26 16:55:13 +00:00
KS_Solvers Replicated routine "set_bgrp_index" replaced by "divide" 2017-12-23 22:00:32 +01:00
LAXlib - interface with LAMMPS was broken in 6.2 2017-11-25 13:41:57 +00:00
LR_Modules indexes nl now taken from fft type 2017-12-24 15:24:26 +01:00
Modules arrays: nl, nls, nlm, nlsm removed from recvec module, added to fft type 2017-12-24 00:31:22 +01:00
NEB Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 2017-12-11 10:41:41 +00:00
PHonon nl indexes now in fft type 2017-12-24 15:49:02 +01:00
PP nl indexes now in fft type 2017-12-24 16:13:57 +01:00
PW - nl indexes move to fft type 2017-12-24 14:54:57 +01:00
PWCOND Final cleanup of check_stop machinery - only real change in the end: 2017-08-25 09:51:34 +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 nl indexes now in fft type 2017-12-24 16:22:32 +01:00
UtilXlib Routine "divide" cleaned up 2017-12-23 23:00:26 +01:00
XSpectra Several fixes to Xanes, mostly just aestetics. Added a xanes_file variable that specifies the output file 2017-12-12 17:11:09 +01:00
archive Patch by Jason Wood allowing FoX config.guess to recognize ARM 2017-10-25 16:17:36 +00:00
atomic Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
clib New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation. 2017-10-25 10:40:59 +00:00
dev-tools Added new version of pw2gw with documentation (Olivia Pulci, Davide Grassano, 2017-12-11 10:41:41 +00:00
dft-d3 Dopcumentation update: acknowledgments for DFT-D3, new developments 2017-10-28 13:05:59 +00:00
include __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 2017-10-25 07:32:10 +00:00
install FoX must be cleaned as well by a "make clean", or else compilation fails if 2017-11-26 09:11:55 +00:00
pseudo Rremoved pseudopotentials from SVN 2017-10-25 14:51:27 +00:00
test-suite Raised the lambda tolerence for EPW-pl 2017-12-16 13:00:33 +00:00
upftools virtual.x was linking a duplicate obsolete "pseudo" module, leading 2017-10-13 16:21:40 +00:00
.gitignore Added FoX and Modules/version.f90 2017-12-13 20:23:36 +01:00
.gitlab-ci.yml ci tests only on compilation 2017-12-20 19:50:01 +01:00
.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 My previous fix needed a fix 2017-11-11 11:55:35 +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.