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A method 'density_matrix()' for evaluating a density matrix of a given shell has been added to class ProjectorShell. It requires an ElectronicStructure object as an input an by default produces a site- and spin-diagonal part of the density matrix using the Fermi-weights obtained directly from VASP. Ideally, this density matrix should coincide with the one calculated within VASP itself (inside the LDA+U module). Corresponding sanity test has been added, which shows only that the calculation does not crash. Real numerical tests are needed.
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.