b355173cf1
* previously the default gf_struct_solver had keys up / down, inconsistent with the default behavior after analyse_block_structure was run: up_0 / down_0. Now the default solver structure always has the _0 in the key. * old behavior resulted in error when analyse_block_structure was called twice * fixed analyse block structure tests with new changes * to correctly use analyse_block_structure use now extract_G_loc(transform_to_solver_blocks=False) * changed density_matrix function to use directly extract_G_loc() if using_gf is selected. * print deprecation warning in density_matrix, same can be achieved via extract_G_loc and [G.density() for G in Gloc] * new function density_matrix_using_point_integration() * enforce in analyse block structure that input dm or G is list with length of n_corr_shells * correct doc string for how include_shells are given * fixed other tests accordingly * fixed small bug in initial block structure regarding length of lists |
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| bin | ||
| c++ | ||
| deps | ||
| doc | ||
| fortran/dmftproj | ||
| packaging | ||
| python/triqs_dft_tools | ||
| share | ||
| test | ||
| .clang-format | ||
| .clang-tidy | ||
| .dockerignore | ||
| .gitignore | ||
| AUTHORS.txt | ||
| ChangeLog.md | ||
| CMakeLists.txt | ||
| COPYING.txt | ||
| Dockerfile | ||
| Jenkinsfile | ||
| LICENSE.txt | ||
| README.md | ||
| requirements.txt | ||
DFT_Tools - A TRIQS application for ab initio calculations
Copyright (C) 2011-2019: M. Aichhorn, L. Pourovskii, V. Vildosola and C. Martins Copyright (C) 2020-2022: The Simons Foundation
- Documentation
You will find the documentation of this application under triqs.github.io/dft_tools.
- Installation
The installation steps are described in triqs.github.io/dft_tools/latest/install
- Version
You can find the version and release number of the application on the top of the CMakeLists.txt file in this directory.
- 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.