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giannozz 18e955a3f4 More removal of I/O of igk indices. File is still written but no longer read,
with few exceptions. Complete removal when new version of D3 is available.

Comit message of previous commit by Iurii blocked due to its size:

1) TDDFPT + hybrids must be used with d0psi_rs=.true.
   (treatment of the dipole in the real space).
   This is explained in Ge et al., CPC 185, 2080 (2014).
   Upgrading the examples and putting a warning in the code.
2) In my last commit (r12487) I wrote a misleading comment:
   instead of igk(1:3) and igk_k(1:3,ik) there is of course
   igk(ig) and igk_k(ig,ik), where ig runs over G vectors.
   In the code everything is fine (only the comment was wrong).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12490 c92efa57-630b-4861-b058-cf58834340f0
2016-06-13 12:20:41 +00:00
COUPLE - well, npt should stay there for backward compatibility!! 2016-06-09 15:12:19 +00:00
CPV Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
Doc More removal of I/O of igk indices. File is still written but no longer read, 2016-06-13 12:20:41 +00:00
EPW Debug in the case of time-reversal sym. for IR active materials (Carla and Sam). 2016-06-10 10:31:48 +00:00
FFTXlib Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 2016-04-27 14:53:38 +00:00
GUI version update 2015-06-19 19:22:59 +00:00
GWW Oops 2016-06-07 15:36:49 +00:00
LAXlib Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 2016-04-27 14:53:38 +00:00
LR_Modules Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
Modules added bravais_index attribute to atomic_structure_type and index_number to atom_type and Hubbard_ns_type. The spin attribute of the occupations_type has been made optional. Routines for managing these type have been changed accordingly. 2016-06-10 15:19:55 +00:00
NEB Fix for NEB+hybrid functionals (courtesy of Daveide Colleoni) 2016-05-05 21:08:14 +00:00
PHonon More removal of I/O of igk indices. File is still written but no longer read, 2016-06-13 12:20:41 +00:00
PP New option write_eig=false/true, allows to use Wannier90 with GW corrections 2016-06-10 14:24:22 +00:00
PW Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
PWCOND Replicated, useless and confusing variable "outdir" in module io_files deleted 2016-05-31 18:07:16 +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 1) TDDFPT + hybrids must be used with d0psi_rs=.true. 2016-06-13 10:52:11 +00:00
XSpectra Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 2016-04-27 14:53:38 +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 Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 2016-04-27 14:53:38 +00:00
clib - FFT Modules replaced by FFTXlib 2015-11-21 10:37:48 +00:00
dev-tools Updating release procedure 2016-04-25 09:16:46 +00:00
include Cleanup of obsolete stuff in include/ - please note what is marked OBSOLESCENT 2016-05-19 12:35:41 +00:00
install configure-new is actually old and not usued 2016-06-11 15:00:38 +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 K_POINT line - was working but confused xml converter 2016-06-10 14:21:17 +00:00
upftools Explicit preprocessing produces *_tmp.f90 files instead of *.F90 files, to 2016-04-27 14:53:38 +00:00
License O-sesame 2003-01-19 21:58:50 +00:00
Makefile Little changes that only affect behaviour with BuildBot 2016-05-18 08:09:12 +00:00
README test commit mailing list 2012-08-20 12:18:30 +00:00
TODO Minor updates to documentation 2016-04-20 13:33:31 +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.