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https://github.com/triqs/dft_tools
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42 lines
1.3 KiB
ReStructuredText
42 lines
1.3 KiB
ReStructuredText
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.. index:: Wien2k
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.. module:: pytriqs.applications.dft
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.. _wien2k:
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Wien2TRIQS
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========================================================
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`Connecting TRIQS to the Wien2k package`
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In this section we will learn how we can connect our DMFT calculations with
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realistic band structure calculations.
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A priori TRIQS can be connected to various realistic band structure codes.
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In this release, we provide the Wien2TRIQS extension module which contains an
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interface to the `Wien2k package <http://www.wien2k.at>`_.
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.. toctree::
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:maxdepth: 1
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interface
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LDADMFTmain
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advanced
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analysis
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selfcons
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Ce-HI
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In addition to the python-related modules, TRIQS also
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provides the Wien2k add-on :program:`dmftproj`. It takes the
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information about the wave functions calculated by the `Wien2k package
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<http://www.wien2k.at>`_, and constructs projected Wannier functions
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that are used as localised orbitals for the DMFT calculation.
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The program :program:`dmftproj` is written in the flavor of the
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`Wien2k package <http://www.wien2k.at>`_ without python
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support. A detailed description of the usage and options of
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:program:`dmftproj`
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can be found in :download:`this extensive tutorial <TutorialDmftproj.pdf>`. In
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addition, it contains also a description of the Wien2k scripts that
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are necessary to do the full charge self-consistent calculations.
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