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nn245 c608297ced pw2casino: rename "compute_casino" to "write_casino_pwfn" (N. Nemec)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6346 c92efa57-630b-4861-b058-cf58834340f0
2010-02-02 16:38:24 +00:00
CPV Bug in read_rho for spin-polarized case - courtesy by Andrea Ferretti 2009-12-09 16:53:08 +00:00
D3 Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage 2010-01-09 15:21:34 +00:00
Doc startingwfc='atomic+random' made the default instead of 'atomic', which 2010-01-26 11:48:13 +00:00
EE Bug fix: some unitialized variables when pw.x was called from phonon. 2009-11-23 07:59:04 +00:00
GIPAW 1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters. 2010-01-27 18:50:07 +00:00
GUI Namelist &phonon and related variables removed from PWscf. It wasn't working 2009-09-24 19:44:04 +00:00
GWW removed inclusion of f_defs.h (should be removed) 2010-01-18 13:52:55 +00:00
Gamma 1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters. 2010-01-27 18:50:07 +00:00
Modules HSE now correct 2010-02-02 14:17:02 +00:00
PH Removed an old tentative to improve the noncollinear-gga case. 2010-01-29 16:52:32 +00:00
PP pw2casino: rename "compute_casino" to "write_casino_pwfn" (N. Nemec) 2010-02-02 16:38:24 +00:00
PW The data-file.xml is not removed in a band structure calculation. 2010-01-30 12:59:04 +00:00
PWCOND Oops... forgot to remove debug line in previous commit. GS 2009-11-20 10:49:09 +00:00
TDDFPT Some cleanup and tidying up 2010-01-29 18:09:36 +00:00
VdW Cleanup of matrix crystal to cartesian transformations 2010-01-15 07:36:54 +00:00
XSpectra Cleanup of matrix crystal to cartesian transformations 2010-01-15 07:36:54 +00:00
atomic Small cleanup. 2010-01-25 10:06:35 +00:00
atomic_doc Minor updates to the documentation 2009-11-15 19:59:16 +00:00
clib Removed a few comments in C++ style (//). Some old compilers might complain. 2010-01-26 14:06:59 +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 Added the possibility to plot the exchange and correlation magnetic field. 2010-01-29 14:24:20 +00:00
examples added example for HSE, now is nice first PBE0 then HSE 2010-02-02 14:15:59 +00:00
extlibs add iotk tar file 2009-10-30 11:50:39 +00:00
flib HSE functional now correct 2010-02-02 14:16:33 +00:00
include More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
install Correctly detect gfortran in mpif90 call 2010-01-27 17:01:47 +00:00
plugins Updated to wannier90 v.1.2 2010-01-29 16:37:44 +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 Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95 2009-09-25 14:05:11 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Updated to wannier90 v.1.2 2010-01-29 16:37:44 +00:00
README More instances of nonstandard forms for "Quantum ESPRESSO" 2010-01-18 13:46:16 +00:00
TODO startingwfc='atomic+random' made the default instead of 'atomic', which 2010-01-26 11:48:13 +00:00
cl2html.pl "make log" produces a ChangeLog file: bug fixed, html format added 2005-06-20 12:33:53 +00:00
configure Some minor changes to configure environment: 2009-11-04 14:58:01 +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.