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giannozz 253fae459c Configure didn't properly recognize mpif90 + pathscale compiler.
I don't understand why the test of the compiler called by mpif90 
is sometimes done with mpif90 -v, sometimes with mpif90 -V


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7709 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 08:46:01 +00:00
CPV More minor changes to LDA+U in CP 2011-04-27 19:59:49 +00:00
D3 BUGFIX! last minute bugfix for 4.3 version, the D3 code won't compile otherwise! 2011-03-29 09:08:33 +00:00
Doc More LDA+U speedup in CP 2011-04-27 07:24:14 +00:00
GIPAW To encourage people to use the new code QE-GIPAW. 2011-04-15 13:12:57 +00:00
GUI no more needed (use the $TOPDIR/dev-tools/check_gui instead) 2011-04-06 11:06:10 +00:00
GWW nrapp removed also from gww. 2011-03-01 08:42:04 +00:00
Gamma make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
Modules Removal of debug messages 2011-04-27 15:43:52 +00:00
NEB use int_to_char for defining pw_1.in, pw_2.in etc.. in neb.f90 2011-03-30 11:46:10 +00:00
PH Bug fix: LSDA + constrained magnetization was not working with pools. 2011-03-29 14:29:19 +00:00
PP bug in epsilon : 1+ dielectric_tensor replaced with 1.0*delta(i,j)+dielectric_tensor(i,j). 2011-04-14 15:02:37 +00:00
PW Added the non-local (nlc) flag to the dft definition. Now PP and dft 2011-04-27 15:18:18 +00:00
PWCOND Variable ecutwfc moved from "gvect" to "wvfct" 2010-12-22 21:44:25 +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 Lines should not exceed the standard length of 132 characters 2011-04-03 15:34:44 +00:00
VdW make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
XSpectra read_file_xspectra updated: it didn't contain the changes made to read_file 2011-04-08 09:39:08 +00:00
archive now plumed output with cp uses same units as pw a.u for distances 2011-03-23 16:12:21 +00:00
atomic Added the non-local (nlc) flag to the dft definition. Now PP and dft 2011-04-27 15:18:18 +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 - adding symlink function to be used with PLUMED and CP 2011-04-25 20:57:25 +00:00
cptests Added curl as wget replacement on Mac OSX and other machines 2011-02-25 17:43:51 +00:00
dev-tools adding a neb.x awareness 2011-04-06 10:38:06 +00:00
doc-def Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
examples Added subroutines for Effective Screening Medium method 2011-04-15 19:17:09 +00:00
extlibs eliminated multigrid from extlibs 2011-03-24 15:38:52 +00:00
flib Removal of debug messages 2011-04-27 15:43:52 +00:00
include Cleanup of configure: removed several obsolete cases. Documentation 2010-03-17 17:07:05 +00:00
install Configure didn't properly recognize mpif90 + pathscale compiler. 2011-04-28 08:46:01 +00:00
pseudo Re-added a pseudopotential used by examples but not available from the 2011-04-01 08:38:11 +00:00
pwtools Startup routines mp_start and mp_env merged into one 2011-01-17 21:05:54 +00:00
tests tests updated 2011-04-01 10:29:16 +00:00
upftools Non-standard syntax in READ - courtesy of G. Baducci 2011-03-30 08:47:55 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Initial step towards the commit of a brand new module for continuum solvation in PW. All the modifications in the files are within 2011-04-21 16:12:36 +00:00
README This is an other test 2011-04-11 08:13:30 +00:00
TODO Minor updates 2011-04-01 06:43:03 +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.