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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5006 c92efa57-630b-4861-b058-cf58834340f0
2008-06-19 15:13:54 +00:00
CPV Oops, USE kind => USE kinds 2008-06-16 16:49:30 +00:00
D3 Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
Doc c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order 2008-06-16 12:08:18 +00:00
EE sinh and cosh functions are not external (they are intrinsic), g95 was 2008-06-18 12:53:28 +00:00
GIPAW 10^3 factor missing in conversion. (D.C.) 2008-06-10 19:36:32 +00:00
GUI cleanup 2008-06-02 13:22:09 +00:00
Gamma Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
Modules Oops, USE kind => USE kinds 2008-06-16 16:49:30 +00:00
Multigrid change tsecnd() in scnds() and 2008-06-19 14:47:18 +00:00
PH Subroutine "sgama" split into two pieces, one finding symmetries and the 2008-06-18 20:32:03 +00:00
PP Subroutine "sgama" split into two pieces, one finding symmetries and the 2008-06-18 20:32:03 +00:00
PW Subroutine "sgama" split into two pieces, one finding symmetries and the 2008-06-18 20:32:03 +00:00
PWCOND Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
VdW Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
XSpectra Initial release of the package XSpectra calculating K-edge 2008-06-19 13:20:33 +00:00
atomic Changed the format of the version of UPF from 'a3' (was: "0.1") to 'a1', 2008-06-17 09:00:53 +00:00
atomic_doc Variable so(nt) removed: so(nt) -> upf(nt)%has_so. 2008-05-15 12:58:11 +00:00
clib Support for Solaris PC with Sun compiler added 2008-01-16 15:23:43 +00:00
dev-tools c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order 2008-06-16 12:08:18 +00:00
doc-def Missing documentation of upf_v1_format option added. 2008-06-19 15:13:54 +00:00
examples Wrong spelling corrected. 2008-06-18 13:25:02 +00:00
flib Removed zlaswp wich I just added lapack_atlas 2008-05-29 12:51:19 +00:00
include Support for Solaris PC with Sun compiler added 2008-01-16 15:23:43 +00:00
install New feature, density counter-charge correction (I.Dabo+N.marzari), added. 2008-06-11 10:47:40 +00:00
pseudo On popular request: added the possibility to save all-electron and pseudo 2008-04-16 10:12:11 +00:00
pwtools changing output format for a0 from f6.2 to f7.3 2008-05-08 19:04:18 +00:00
tests Last minute fix: precision of radial integrals kicked up a notch, 2008-05-13 12:20:15 +00:00
upftools - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Updated Makefiles. a) a target name should not coincide with a directory 2008-06-18 15:08:53 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO Last minor fixes 2008-05-13 15:35:35 +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 configure updated with small changes for NEC (courtesy of Nathalie Vast) 2008-04-23 20:35:07 +00:00
configure.ac configure updated with small changes for NEC (courtesy of Nathalie Vast) 2008-04-23 20:35:07 +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 New feature, density counter-charge correction (I.Dabo+N.marzari), added. 2008-06-11 10:47:40 +00:00
makedeps.sh New feature, density counter-charge correction (I.Dabo+N.marzari), added. 2008-06-11 10:47:40 +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.