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ccavazzoni 258eb13bd8 - calculation = 'fpmd' is going to be dropped, since
'fpmd' has been completely merged with 'cp'.
  Now cp.x stops with an error when fpmd is specified.
  For the time being the fpmd main is kept in the repository.

- Computation of empty states is going to dropped
  (PW at gamma can be used to compute empty states as well,
   and it can restart from CP wavefunctions )
  Now cp.x stops with an error inviting the user to use pw.x instead.
  For the time being the empty states module is kept in the repository.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5957 c92efa57-630b-4861-b058-cf58834340f0
2009-09-19 17:25:32 +00:00
CPV variables nelec, nelup and neldw removed from input 2009-09-18 13:30:27 +00:00
D3 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
Doc variables nelec, nelup and neldw removed from input 2009-09-18 13:30:27 +00:00
EE first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
GIPAW more becp simplifications. 2009-09-19 08:32:22 +00:00
GUI "make doc" updated: user_guide.pdf no longer there 2009-09-07 14:59:03 +00:00
GWW elimination of a useless use for ifdef EXX in produce_wannier_gamma 2009-09-18 16:08:55 +00:00
Gamma more becp simplifications. 2009-09-19 08:32:22 +00:00
Modules - calculation = 'fpmd' is going to be dropped, since 2009-09-19 17:25:32 +00:00
Multigrid Unused routine removed 2009-03-25 08:53:12 +00:00
PH more becp simplifications. 2009-09-19 08:32:22 +00:00
PP more becp simplifications. 2009-09-19 08:32:22 +00:00
PW more becp simplifications. 2009-09-19 08:32:22 +00:00
PWCOND In an attempt to unifying the management of becp-like variables in various cases 2009-09-16 15:26:25 +00:00
TDDFPT Cleanup! 2009-09-18 15:26:44 +00:00
VdW first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
XSpectra Misplaced routines re-placed, Makefiles updated: 2009-09-04 13:40:13 +00:00
atomic first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
atomic_doc Added NLCC to N pseudopotential. 2009-03-25 15:26:05 +00:00
clib More of the same... 2009-08-01 20:55:14 +00:00
cptests variables nelec, nelup and neldw removed from input 2009-09-18 13:30:27 +00:00
dev-tools Packaging updated and simplified a little bit - now "make doc" makes pdf 2009-07-22 13:32:58 +00:00
doc-def last example w/o nelec and the documentation update 2009-09-18 21:59:22 +00:00
examples last example w/o nelec and the documentation update 2009-09-18 21:59:22 +00:00
flib first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
include Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc 2009-08-04 14:36:12 +00:00
install add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S) 2009-09-13 16:48:24 +00:00
plugins add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S) 2009-09-13 16:48:24 +00:00
pseudo first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
pwtools Small change to the installation mechanism: the list of locations for 2009-07-22 17:18:42 +00:00
tests variables nelec, nelup and neldw removed from input 2009-09-18 13:30:27 +00:00
upftools Removed unclear and likely incorrect warning 2009-09-02 13:06:09 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile add tddfpt flag in main Makefile 2009-09-18 10:50:10 +00:00
README Doc + configure update 2007-11-21 15:49:25 +00:00
TODO Better (or less bad) configure support for openmp 2009-07-29 15:05:15 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
configure - passed arguments should be protected with double quote " " 2009-09-18 15:28:13 +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.