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Pietro Delugas 680e1a7277 Optional args of qexsd_init_* redefined as arrays 
the insertion of optional arguments in qexsd_init subroutines has been
modified. Instead of having a different call for each case with
differentdifferente arguments now a single call is done. Optional
arguments may be allocated according the case. To keep compatibility
with older gfortran versions allocatable scalars are treated as one
dimensional arrays.

PW/src/add_qexsd_step.f90 has been modified and now expects input
argumenarguments in Hartree units.
 		2018-04-16 09:28:10 +02:00
COUPLE Once again, a problem with modules in Makefiles. In order to simplify things, 2018-01-08 22:28:48 +01:00
CPV Optional args of qexsd_init_* redefined as arrays 2018-04-16 09:28:10 +02:00
Doc DOcumentation updated: DFT-D3 was undocumented 2018-04-14 22:15:54 +02:00
EPW Tweaking for the ind. abs. EPW test. 2018-04-10 12:48:10 +01:00
FFTXlib Typos and style improvement in README 2018-03-14 10:27:00 +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 Compilation problems for EPW and GWW 2018-04-05 09:59:08 +02:00
KS_Solvers Avoid filling ptmp zero in hpsi_dot_v of regterg. 2018-03-19 11:01:16 -05:00
LAXlib ELPA cleanup, following a suggestion by Ye Luo, Argonne: define 2018-02-05 17:16:07 +01:00
LR_Modules check_para_diag is a function but was called as a subroutine in three cases. 2018-04-10 16:15:15 +02:00
Modules Optional args of qexsd_init_* redefined as arrays 2018-04-16 09:28:10 +02:00
NEB Some general-purpose routines for file and directory handling: 2018-03-14 21:23:26 +01:00
PHonon rollback matdyn.f90 to its original status on QEF 2018-04-06 11:36:25 +02:00
PP Example for using wannier90 with open_grid.x, bypassing the nscf calculation 2018-04-04 20:06:30 +00:00
PW Optional args of qexsd_init_* redefined as arrays 2018-04-16 09:28:10 +02:00
PWCOND Some general-purpose routines for file and directory handling: 2018-03-14 21:23:26 +01:00
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 check_para_diag is a function but was called as a subroutine in three cases. 2018-04-10 16:15:15 +02:00
UtilXlib Quick-and-dirty memory tracker, courtesy Pietro Bonfà, added. Part of it had 2018-02-17 18:53:49 +01:00
XSpectra Small changes for pedantic compilation: all variables are explicitly defined 2018-03-29 19:25:43 +02:00
archive Fox init 2018-02-26 14:11:13 +00:00
atomic Upf IO 2018-02-07 13:09:37 +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 Perl scripts calltree.pl and calltre.pl decyphered (sort of), README updated 2018-03-05 09:48:21 +01:00
dft-d3 No reason to compile by default the test for DFT-D3 2018-03-09 13:32:54 +01:00
include __OPENMP => _OPENMP (set by all OpenMP-aware compilers) 2017-10-25 07:32:10 +00:00
install Minor fixes for pedantic compilation (explicit declarations, character 2018-03-26 18:40:16 +02:00
pseudo Rremoved pseudopotentials from SVN 2017-10-25 14:51:27 +00:00
test-suite Tweaking for the ind. abs. EPW test. 2018-04-10 12:48:10 +01:00
upftools Atomic grids used to compute integrals limited to rcut=10 everywhere 2018-03-29 21:41:01 +02:00
.gitignore Example for using wannier90 with open_grid.x, bypassing the nscf calculation 2018-04-04 20:06:30 +00:00
.gitlab-ci.yml Add compilation of ph code to the gitlab-CI. 2018-02-13 18:02:06 +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
CONTRIBUTING.md Documentation updated to reflect new mailing list name 2018-02-28 14:40:26 +01:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile More EXX restructuring: routines specific for band parallelization moved to 2018-03-07 18:06:27 +01:00
README.md Update Readme 2018-01-28 11:11:52 +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
logo.jpg Update Readme 2018-01-28 11:11:52 +00:00

README.md

q-e-logo

This is the distribution of the Quantum ESPRESSO suite of codes (ESPRESSO: opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization).

License: GPL v2

USAGE

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/

LICENSE

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.