Go to file
marsamos 0d6f6390be old neb files erased from PW dir. flag changed with lflag in stop_run
and close_files. dealloc london and constraints arrays moved to
clean_pw. Stop_run is calling as in the past environment_end and mp_global_end.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7195 c92efa57-630b-4861-b058-cf58834340f0
2010-11-05 17:06:02 +00:00
CPV Minor cleanup of unused variables; variable dfft%nnrx renamed 2010-10-27 13:25:00 +00:00
D3 More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
Doc Minor updates 2010-10-17 21:05:54 +00:00
EE Harmonization of FFT grid variables with CP: 2010-09-18 16:48:39 +00:00
GIPAW More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
GUI grrr #!@! 2010-05-12 10:14:24 +00:00
GWW Again a compilation problem 2010-10-28 06:23:59 +00:00
Gamma More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
Modules changes for neb in input_paramters and read_namelist. 2010-11-01 21:08:30 +00:00
NEB Fix 'make depend' (N. Nemec) 2010-11-03 12:39:51 +00:00
PH Fix 'make depend' (N. Nemec) 2010-11-03 12:39:51 +00:00
PP Another fix for make depend (N. Nemec) 2010-11-04 09:25:08 +00:00
PW old neb files erased from PW dir. flag changed with lflag in stop_run 2010-11-05 17:06:02 +00:00
PWCOND More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA Added QHA package - Courtesy of Eyvaz Isaev 2010-04-29 14:29:09 +00:00
TDDFPT More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
VdW More merge of grid dimensions: 2010-10-26 08:28:22 +00:00
XSpectra missing dependency 2010-11-02 22:58:38 +00:00
atomic Dependencies update. 2010-08-03 16:24:31 +00:00
atomic_doc Iron PAW dataset that, for some misterious reason, was not working anymore tenatively fixed. 2010-08-02 09:30:07 +00:00
clib clean-up of the md5_from_file routine 2010-08-19 15:30:58 +00:00
cptests Reference data updated, wall time properly printed 2010-08-30 11:50:20 +00:00
dev-tools dev-tools/src-normal: simple python script to normalize Fortran 90 source code (N. Nemec) 2010-05-14 14:56:29 +00:00
doc-def Check on tetrahedra made less stringent: scf allowed, not forces 2010-10-28 19:07:14 +00:00
examples uncommented asym example in example17 (new neb) 2010-11-01 21:34:29 +00:00
extlibs The internal blas was not compiling correctly due to different compile flags 2010-10-19 21:22:47 +00:00
flib Fix 'make depend' (N. Nemec) 2010-11-03 12:39:51 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install Fix 'make depend' (N. Nemec) 2010-11-03 12:39:51 +00:00
plugins distribution file re-added as binary. AF 2010-04-16 20:24:41 +00:00
pseudo Added the pseudopotentials for example36. 2010-05-23 11:58:59 +00:00
pwtools Fix 'make depend' (N. Nemec) 2010-11-03 12:39:51 +00:00
tests Automatic test for NEB is no longer working - disabled waiting for bettere ideas 2010-09-01 01:15:35 +00:00
upftools Modified in such a way that it doesn't stop if there are additional lines 2010-08-17 20:49:15 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Remove dependency of XSpectra upon PP. Cleanup of calculations of dependencies 2010-10-22 16:36:36 +00:00
README More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
TODO More things TODO 2010-10-27 08:15:46 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
configure configure wrapper doesn't choke any longer on variables containing spaces. 2010-06-18 17:24:05 +00:00
cvs2cl.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +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.