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Adding Elk-TRIQS interface (first iteration) This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs. The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs. List of changes: --------------- - sumk.py: added cacluation of charge density correction for elk (dm_type='elk'). - sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs. - documentation and tutorial files amended for this interface. - added python tests for the Elk converter.
43 lines
2.5 KiB
ReStructuredText
43 lines
2.5 KiB
ReStructuredText
License
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=======
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The dft_tools package is published under the
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`GNU General Public License, version 3 <http://www.gnu.org/licenses/gpl.html>`_.
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Authors & Quotation
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=======================
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The developement of an interface between the Wien2k electronic structure
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package and TRIQS has been motivated by a scientific collaboration between the
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research groups of Antoine Georges, Silke Biermann (Ecole Polytechnique),
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Olivier Parcollet (CEA Saclay). A first step has been the definition of the
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framework and the construction of the projective Wannier functions as input for
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the DMFT calculations [#dft_tools1]_. This has been followed by the introduction
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of full charge self-consistency [#dft_tools2]_, necessary for total energy
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calculations. The package at hand is fully implemented as an application
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based on the TRIQS library [#dft_tools3]_.
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**Developers**: M. Aichhorn, L. Pourovskii, A. Hampel, P.Seth, V. Vildosola, M. Zingl, O. E. Peil, X. Deng, J. Mravlje, G. Kraberger, A. James, C. Martins, M. Ferrero, O. Parcollet
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**Related papers**:
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.. [#dft_tools1] `M. Aichhorn, L. Pourovskii, V. Vildosola, M. Ferrero, O. Parcollet, T. Miyake, A. Georges, and S. Biermann, Phys. Rev. B 80, 085101 (2009) <http://link.aps.org/doi/10.1103/PhysRevB.80.085101>`_ (:download:`bibtex file <dft_tools1.bib>`)
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.. [#dft_tools2] `M. Aichhorn, L. Pourovskii, and A. Georges, Phys. Rev. B 84, 054529 (2011) <http://link.aps.org/doi/10.1103/PhysRevB.84.054529>`_ (:download:`bibtex file <dft_tools2.bib>`)
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.. [#dft_tools3] `M. Aichhorn, L. Pourovskii, P.Seth, V. Vildosola, M. Zingl, O. E. Peil, X. Deng, J. Marvlje, G. Kraberger, C. Martins, M. Ferrero, and O. Parcollet, Commt. Phys. Commun. 204, 200 (2016) <http://www.sciencedirect.com/science/article/pii/S0010465516300728>`_ (:download:`bibtex file <dft_tools3.bib>`)
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This application is a part of our scientific work and we would appreciate if
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projects using it will include a citation to the above relevant papers. In
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order to help you, we provide a BibTeX entry for each paper.
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If you find the application useful, giving proper reference and citation is
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indeed a simple way to help convincing funding sources that such projects are
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useful for our community and should be supported.
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Disclaimer
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==========
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The program is provided as is, i.e. WITHOUT ANY WARRANTY of any kind, as
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stated in the license. In particular, its authors and contributors will take
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no responsability for any possible bugs or any improper use of these programs,
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including those resulting in incorrect scientific publications.
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