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giannozz db2061d1b4 Yet another hour wasted thanks to a misleading comment: previously removed
variable "qnorm" was actually needed to ensure correct allocation (via
allocate_nlpot) of variables used by EXX with USPP and PAW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13926 c92efa57-630b-4861-b058-cf58834340f0
2017-10-16 20:41:31 +00:00
COUPLE Final cleanup of check_stop machinery - only real change in the end: 2017-08-25 09:51:34 +00:00
CPV - start_clock was in the wrong place 2017-10-05 05:33:50 +00:00
Doc Yet another hour wasted thanks to a misleading comment: previously removed 2017-10-16 20:41:31 +00:00
EPW Getpid intrinsic fonction with PGI 2017-09-29 13:09:04 +00:00
FFTXlib Another annoying message #define-d out 2017-09-22 19:38:34 +00:00
GUI explicitly stating fro which QE progs the 'M-x prog-insert-template' command is available 2017-09-28 10:44:59 +00:00
GWW dependencies updated 2017-08-28 10:20:06 +00:00
KS_Solvers order of input arguments in KS_Solver routines changed 2017-08-29 08:09:06 +00:00
LAXlib in parallel diagonalization eigenvalues are broadcast to the whole 2017-08-19 13:27:51 +00:00
LR_Modules Bugfix in PHonon when a constrained magnetization is used for insulators 2017-10-16 09:04:26 +00:00
Modules in read_rhog when __HDF5 is defined charge density file was not closed 2017-10-16 16:14:37 +00:00
NEB NEB Makefile with dft-d3 paths 2017-10-13 18:37:18 +00:00
PHonon Makefile for PHonon with dft-d3 paths 2017-10-13 18:18:09 +00:00
PP Guess labels for atomic states if not found in UPF file (may happen 2017-10-12 07:27:21 +00:00
PW Yet another hour wasted thanks to a misleading comment: previously removed 2017-10-16 20:41:31 +00:00
PWCOND Final cleanup of check_stop machinery - only real change in the end: 2017-08-25 09:51:34 +00:00
PlotPhon
QHA
TDDFPT There was a typo in the definition of the parameter ir_end 2017-10-16 15:21:36 +00:00
UtilXlib logic in commit 139000 was not wrong and mp_count_node was not compiled in non gfortran compilers, fixed 2017-10-12 14:59:48 +00:00
XSpectra Removal of too long lines (Pietro B.) and of tabulators 2017-09-14 15:13:08 +00:00
archive hopefully fixed problem of the pgi compilers with the fox library 2017-08-04 12:05:09 +00:00
atomic Duplicate routines cdiaghg and rdiaghg moved from KS_Solvers/XX to LAXlib. 2017-08-08 21:44:44 +00:00
clib no need for a portable stdint... normal stdint.h should work 2017-09-05 01:23:37 +00:00
dev-tools Unitialized variable "temperature" was accessed (but not used) by vc-md with 2017-10-16 12:54:10 +00:00
dft-d3 adding dft-d3 directory. Courtesy Miha Gunde 2017-10-13 13:39:30 +00:00
include no need for a portable stdint... normal stdint.h should work 2017-09-05 01:23:37 +00:00
install makedeps was not finding dft-d3 modules required by PW/src 2017-10-16 15:02:12 +00:00
pseudo Added needed PP - it would be preferrable to use either an already available 2016-04-21 18:41:14 +00:00
test-suite Missing space could have lead to strange problems when PARA_POSTFIX is set 2017-10-16 19:30:05 +00:00
upftools virtual.x was linking a duplicate obsolete "pseudo" module, leading 2017-10-13 16:21:40 +00:00
.gitignore Upon suggestion of Nicola Mounet et al. 2017-02-12 18:46:41 +00:00
.travis.yml Travis CI runs over a Ubuntu distro which does not support MPI-3. 2017-02-12 23:02:49 +00:00
License
Makefile modified main Makefile for dft-d3 2017-10-13 13:40:04 +00:00
README Obsolete quote of Democritos as promoter of Quantum ESPRESSO 2016-06-17 12:54:16 +00:00
TODO make.sys => make.inc. All other codes using make.sys should modify their build 2016-06-25 07:26:50 +00:00
configure The "configure" script is supposed to do a "make clean" except with -s option 2017-07-31 16:49:52 +00:00
environment_variables KS_Solvers directory has been created with three subdirectories: 2017-07-29 12:19:19 +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).

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.