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dalcorso 1f86eab25b Small bug fix. After the recent changes to the symmetry routines the phonon code
in some cases wrote strange output such as: 48 Sym.Ops. (no inversion).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5215 c92efa57-630b-4861-b058-cf58834340f0
2008-09-30 09:16:44 +00:00
CPV - cleanup, arrays bec* accessed through modules 2008-09-07 10:09:28 +00:00
D3 Some undesired changes slipped into yesterday's commit. 2008-09-19 08:46:31 +00:00
Doc Minor cleanup 2008-09-22 17:30:16 +00:00
EE Input variables were used in a declaration before they were defined - some 2008-09-25 08:32:32 +00:00
GIPAW Forgotten one occurrence of "startingwfc" (apparently unused) 2008-09-06 07:43:43 +00:00
GUI cleanup 2008-06-02 13:22:09 +00:00
Gamma More cleanup (?): modules "uspp" and "symme" extracted from "pwcom" 2008-08-23 17:55:06 +00:00
Modules Introduced a new variable nosym_evc. If .true. the code does not use 2008-09-16 13:53:01 +00:00
Multigrid Forgot to modify f77 to f90 format as weel 2008-09-23 09:19:31 +00:00
PH Small bug fix. After the recent changes to the symmetry routines the phonon code 2008-09-30 09:16:44 +00:00
PP Bug fix: problem with the generation of the atomic wavefunctions in the 2008-09-22 09:28:44 +00:00
PW Small change. 2008-09-24 13:14:14 +00:00
PWCOND A bug with some array bounds fixed (A. Smogunov) 2008-09-24 11:30:13 +00:00
VdW More cleanup (?): modules "uspp" and "symme" extracted from "pwcom" 2008-08-23 17:55:06 +00:00
XSpectra Corrected a bug in the script extracting the core states 2008-09-16 14:05:49 +00:00
atomic Little voodoo change in paw_onecenter to prevent extremely uncommond but 2008-07-22 12:41:30 +00:00
atomic_doc bad grammar 2008-09-03 19:20:02 +00:00
clib Common "symme" moved to a separate file; some cleanup. Symmetries of the 2008-08-22 15:53:34 +00:00
dev-tools name redirection in moduli should be avoided unless strictly necessary 2008-09-05 17:11:25 +00:00
doc-def Introduced a new variable nosym_evc. If .true. the code does not use 2008-09-16 13:53:01 +00:00
examples Problem fix: zue + gamma_gamma tricks was not implemented. Example09 2008-09-18 13:21:43 +00:00
flib More robust algorithm for atomic numbers of 1-letter elements: X1, X_*, X-* 2008-08-21 14:47:14 +00:00
include Support for Solaris PC with Sun compiler added 2008-01-16 15:23:43 +00:00
install Minor changes for Pathscale compiler 2008-07-27 18:01:53 +00:00
pseudo Headers updated 2008-08-22 08:09:38 +00:00
pwtools changing output format for a0 from f6.2 to f7.3 2008-05-08 19:04:18 +00:00
tests A fw tests updated 2008-08-31 08:29:34 +00:00
upftools Common "symme" moved to a separate file; some cleanup. Symmetries of the 2008-08-22 15:53:34 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Added compilation for xspectra.x 2008-06-19 16:15:17 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO Fixed yesterday's commit 2008-08-23 08:00:36 +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 Minor changes for Pathscale compiler 2008-07-27 18:01:53 +00:00
configure.ac Minor changes for Pathscale compiler 2008-07-27 18:01:53 +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 Added compilation for xspectra.x 2008-06-19 16:15:17 +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.