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giannozz f10901cc4a Indices of k+G for all k-points (igk_k) moved from module "realus" to a less
illogical place: module "klist" containing information on k-points. Number 
of plane waves npw_k merged into pre-existing variable ngk. 
Important notes:
- in PWscf only the real-space calculation of <beta|psi> used those variables.
  It should still work but I haven't tested it
- in all other QE packages, only TDDFPT was using those variables. I made them
  pointing to the new ones. It seems to work, but please check
- any other code using those variables should be updated accordingly
- the file with indices (unit iunigk) is still written and it is still used, 
  but it is going to disappear soon: there is no longer any valid reason 
  not to store indices in memory


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12101 c92efa57-630b-4861-b058-cf58834340f0
2016-02-05 16:56:27 +00:00
COUPLE Obsolete reference to deleted variable removed 2015-12-21 12:50:36 +00:00
CPV - bug fix, unallocated array inside an if condition that evidently is never used 2016-02-03 15:01:56 +00:00
Doc Minor documentation updates and fixes 2016-02-03 10:06:06 +00:00
FFTXlib - more library self testing code 2016-02-03 15:05:26 +00:00
GUI version update 2015-06-19 19:22:59 +00:00
GWW Since we are in the process of moving stuff around, I think it is a good 2016-01-26 12:51:02 +00:00
LAXlib - new Linear Algebra library 2016-01-23 16:34:07 +00:00
LR_Modules updated dependencies for addusdbec*.f90 move 2016-01-22 03:57:01 +00:00
Modules A variable declared as "intent(out)" is used before it is assigned a value 2016-02-04 07:50:01 +00:00
NEB Missing dependency maybe the reason why parallel make and buildbot don't work 2016-01-27 10:02:48 +00:00
PHonon A . was missing .AND..NOT. 2016-02-02 21:03:35 +00:00
PP File names allowing more than 10 atomic wavefunctions - may or may not work 2016-02-04 19:59:47 +00:00
PW Indices of k+G for all k-points (igk_k) moved from module "realus" to a less 2016-02-05 16:56:27 +00:00
PWCOND Since we are in the process of moving stuff around, I think it is a good 2016-01-26 12:51:02 +00:00
PlotPhon Small bug (courtesy of Huiqun Zhou) 2010-10-18 13:25:32 +00:00
QHA QHA broken by format change 2014-04-09 11:14:35 +00:00
TDDFPT Indices of k+G for all k-points (igk_k) moved from module "realus" to a less 2016-02-05 16:56:27 +00:00
VdW - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
XSpectra Since we are in the process of moving stuff around, I think it is a good 2016-01-26 12:51:02 +00:00
archive qe patch for plumed-1.3 updated to qe-5.2. Removal of veryold PLUMED-latest.tar.gz. 2015-06-11 13:51:00 +00:00
atomic Since we are in the process of moving stuff around, I think it is a good 2016-01-26 12:51:02 +00:00
clib - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
dev-tools Since we are in the process of moving stuff around, I think it is a good 2016-01-26 12:51:02 +00:00
include Preprocessing option __INTEL replaced by __INTEL_COMPILER that the compiler 2015-09-24 13:10:28 +00:00
install Removal of obsolete case: MKL v.8 and earlier 2016-02-02 12:31:49 +00:00
pseudo Support for ballistic transport with DFT+U using pseudopotential projectors added to PWcond. 2012-10-24 09:41:28 +00:00
test-suite Minor documentation fix 2016-02-05 12:55:18 +00:00
upftools Obsolescent routine "bachel" moved from flib/ to the only place where it is 2016-01-24 09:51:46 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Since we are in the process of moving stuff around, I think it is a good 2016-01-26 12:51:02 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO A few minor things left out of last commit 2016-01-26 13:06:44 +00:00
configure Added make distclean: revert distribution to the original status 2016-01-08 10:51:21 +00:00
environment_variables Reverted to original changes adopter to simplify local testing 2015-09-16 10:34:26 +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 IOM-DEMOCRITOS National Simulation Center 
of the Italian CNR (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 general documentation in directory Doc/, 
package-specific documentation in */Doc/, and the web site
http://www.quantum-espresso.org/

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.