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Oleg E. Peil c1b3000c00 Fixed a bug in the orthogonalization routine
There was a very nasty bug in the preparation of the block matrix
'p_mat'. The point is that this matrix is created once for all k-points
with the band dimension being the maximum possible. However, only
a part of the matrix is used at every k-point but the orthogonalization
is done for the whole matrix. The problem was that if the number of
bands for a given k-point was smaller than that for the next k-point
them for the next k-point some part of 'p_mat' still contained data from
the previous step, which messed up the orthonormalization. Now, 'p_mat'
is set to zero at each step of the loop.
Also, property 'nion' was added to ProjectorShell since it is used
very often.
2015-11-18 15:17:51 +01:00
c Fixed 'plotools.py' and restructured 'proj_group.py' 2015-11-13 19:09:25 +01:00
doc Added documentation on option TRANSFILE 2015-11-11 11:05:26 +01:00
fortran/dmftproj Writing of .oubwin removed for dmftproj -band 2015-07-07 16:00:06 +02:00
python Fixed a bug in the orthogonalization routine 2015-11-18 15:17:51 +01:00
test [tests] update h5 files after vector writing change in triqs lib 2015-10-07 12:45:45 +02:00
CMakeLists.txt Update version number in CMakeLists.txt 2015-03-10 14:20:50 +01:00
dft_dmft_cthyb.py small fix to dft_dmft_cthyb.py 2015-08-03 16:40:39 +02:00
README.txt Small fix merged from gsabo request #4 2014-01-21 17:15:43 +01:00

Wien2TRIQS interface to Wien2k
Copyright (C) 2011-2013, M. Aichhorn, L. Pourovskii, V. Vildosola and C. Martins

1. Documentation

You will find the documentation of this application under
<http://ipht.cea.fr/triqs/applications/dft_tools/>.

2. Installation

The installation steps are described in
<http://ipht.cea.fr/triqs/applications/dft_tools/install.html>

3. Version

You can find the version and release number of the application on the top of
the CMakeLists.txt file in this directory.

4. License

This application 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 3 of the License, or (at your option) any
later version (see <http://www.gnu.org/licenses/>).

It is distributed in the hope that it 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.