Go to file
giannozz f875ab8a1a Minor changes, make.depend updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5640 c92efa57-630b-4861-b058-cf58834340f0
2009-07-03 18:11:20 +00:00
CPV xc_type (CP) replaced by input_dft (same meaning, in PW). Documentation 2009-06-23 08:47:26 +00:00
D3 Yet another input option: remove symmetries with fractional translations 2009-06-19 13:40:43 +00:00
Doc Serious bug in plotting code "pp.x" . All plots requiring Fourier space 2009-06-25 13:16:39 +00:00
EE Input variables were used in a declaration before they were defined - some 2008-09-25 08:32:32 +00:00
GIPAW Makefiles updated 2009-06-15 08:28:43 +00:00
GUI improved description 2008-12-05 09:31:01 +00:00
Gamma Makefiles updated 2009-06-15 08:28:43 +00:00
Modules Minore updates, make.depend updated 2009-07-03 18:10:46 +00:00
Multigrid Unused routine removed 2009-03-25 08:53:12 +00:00
PH Yet another input option: remove symmetries with fractional translations 2009-06-19 13:40:43 +00:00
PP Error message was referring to the wrong function name 2009-06-29 15:59:53 +00:00
PW Minor changes, make.depend updated 2009-07-03 18:11:20 +00:00
PWCOND SOme compilers do not like the "X" format descriptor alone 2009-04-21 09:56:12 +00:00
VdW - adding module wrappers.o 2009-04-05 07:58:54 +00:00
XSpectra Corrected bug in restart in the case of a quadrupolar calculation. 2009-06-25 08:07:56 +00:00
atomic Introduced a check to forbid the generation of PAW datasets with negative 2009-06-28 13:21:05 +00:00
atomic_doc Added NLCC to N pseudopotential. 2009-03-25 15:26:05 +00:00
clib ctrl+M removed. 2009-05-01 13:41:10 +00:00
dev-tools adding one exception to def vs module file comparison for automatic 2008-12-02 12:13:47 +00:00
doc-def Better description of tstress 2009-06-30 05:26:15 +00:00
examples dipole_example modified so as to better center the dipole-layer in the 2009-07-02 15:53:35 +00:00
flib Added f_defs.h: it may become necessary to add some workaround for erfc on 2009-06-29 16:11:58 +00:00
include Minor changes for Sun Sparcs 2008-11-04 11:04:30 +00:00
install Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 2009-02-25 16:45:57 +00:00
pseudo an example added that test the dipole correction for a Ni+CO slab and 2009-06-26 10:52:14 +00:00
pwtools bands_FS.f90 updated (courtesy of Eyvaz Isaev) 2009-03-30 08:07:04 +00:00
tests Missing pieces for DFT-D: tests, documentation (but not the gui) 2009-06-15 14:24:17 +00:00
upftools virtual.f90 was not working properly in the case of mixing of two 2009-05-02 14:00:07 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile - make tar now creates a tar file without GUI/ directory. 2008-11-28 14:55:31 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO More h_psi and s_psi cleanup and harmonization. There shouldn't be any 2009-02-17 11:43:48 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
config.guess More minor tweaking: obsolete or useless variables removed, 2006-09-21 20:07:55 +00:00
config.sub added autoconf-based configure (file "configure.new") and related files 2003-11-13 13:35:10 +00:00
configure Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 2009-02-25 16:45:57 +00:00
configure.ac Some configure tweaking: added options --enable-scalapack, --disable-wrappers, 2009-02-25 16:45:57 +00:00
configure.msg.in The check for dependencies must be done after fft_defs.h is written 2006-09-21 15:35:25 +00:00
cvs2cl.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
ifcmods.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
includedep.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
install-sh added autoconf-based configure (file "configure.new") and related files 2003-11-13 13:35:10 +00:00
make.sys.in Minor changes to installation and its documentation 2008-10-24 12:41:05 +00:00
makedeps.sh Added compilation for xspectra.x 2008-06-19 16:15:17 +00:00
moduledep.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
namedep.sh More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +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 DEMOCRITOS National Simulation Center 
of the Italian INFM (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 documentation contained in directory Doc/,
consult the web site http://www.quantum-espresso.org/ and in particular
the Wiki page http://www.quantum-espresso.org/wiki/index.php/Main_Page .

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.