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https://github.com/triqs/dft_tools
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new structure for doc
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@ -32,6 +32,7 @@ html_context = {'header_title': 'dft tools',
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'header_subtitle': 'connecting <a class="triqs" style="font-size: 12px" href="http://triqs.github.io/triqs">TRIQS</a> to DFT packages',
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'header_links': [['Install', 'install'],
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['Documentation', 'documentation'],
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['Tutorials', 'tutorials'],
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['Issues', 'issues'],
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['About DFTTools', 'about']]}
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html_static_path = ['@CMAKE_SOURCE_DIR@/doc/_static']
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@ -16,18 +16,31 @@ Basic notions
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basicnotions/structure
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User guide
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----------
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Construction of local orbitals from DFT
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---------------------------------------
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.. toctree::
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:maxdepth: 2
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guide/conversion
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DFT+DMFT
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--------
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.. toctree::
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:maxdepth: 2
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guide/dftdmft_singleshot
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guide/SrVO3
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guide/dftdmft_selfcons
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Postprocessing
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--------------
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.. toctree::
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:maxdepth: 2
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guide/analysis
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guide/full_tutorial
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guide/transport
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@ -24,7 +24,7 @@ provides a generic interface for one-shot DFT+DMFT calculations, where
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only the single-particle Hamiltonian in orbital space has to be
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provided.
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Learn how to use this package in the :ref:`documentation`.
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Learn how to use this package in the :ref:`documentation` and the :ref:`tutorials`.
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.. toctree::
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61
doc/tutorials.rst
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doc/tutorials.rst
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.. module:: triqs_dft_tools
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.. _tutorials:
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Tutorials
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=========
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A simple example: SrVO3
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-----------------------
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.. toctree::
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:maxdepth: 2
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tutorials/srvo3
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FeSe
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----
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.. toctree::
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:maxdepth: 2
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tutorials/fese
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Magnetism: SrMnO3
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-----------------
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.. toctree::
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:maxdepth: 2
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tutorials/srmno3
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Offdiagonals: LaTiO3
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--------------------
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.. toctree::
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:maxdepth: 2
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tutorials/latio3
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Spin-orbit coupling: Sr2RuO4
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----------------------------
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.. toctree::
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:maxdepth: 2
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tutorials/sr2ruo4_soc
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Full charge self consistency with Wien2k: :math:`\gamma`-Ce
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-----------------------------------------------------------
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.. toctree::
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:maxdepth: 2
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tutorials/ce-gamma-fscs_wien2k
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8
doc/tutorials/fese.rst
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8
doc/tutorials/fese.rst
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.. _FeSe:
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FeSe
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====
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Discuss 5-orbital setup.
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7
doc/tutorials/latio3.rst
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doc/tutorials/latio3.rst
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.. _LaTiO3:
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LaTiO3
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======
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Discuss Off-diagonals, rotation of basis.
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doc/tutorials/sr2ruo4_soc.rst
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doc/tutorials/sr2ruo4_soc.rst
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.. _Sr2RuO4:
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Sr2RuO4
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=======
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Discuss addign SOC by hand to t2gs.
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doc/tutorials/srmno3.rst
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.. _SrMnO3:
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SrMnO3
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======
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Discuss Magnetism, setup with flipping spins and so on.
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@ -1,14 +1,10 @@
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.. _SrVO3:
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SrVO3 (single-shot)
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===================
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We will discuss now how to set up a full working calculation,
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including the initialization of the :ref:`CTHYB solver <triqscthyb:welcome>`.
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Some additional parameter are introduced to make the calculation
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more efficient. This is a more advanced example, which is
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also suited for parallel execution. The conversion, which
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we assume to be carried out already, is discussed :ref:`here <conversion>`.
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also suited for parallel execution.
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For the convenience of the user, we provide also two
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working python scripts in this documentation. One for a calculation
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@ -18,6 +14,25 @@ rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_s
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<images_scripts/dft_dmft_cthyb_slater.py>`). The user has to adapt these
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scripts to his own needs. How to execute your script is described :ref:`here<runpy>`.
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The conversion will now be discussed in detail for the Wien2k and VASP packlages. For more details we refer to the :ref:`documentation <conversion>`.
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Wien2k setup and conversion
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===========================
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TODO
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VASP setup and conversion
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=========================
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TODO
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The DMFT calculation
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====================
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The DMFT script itself is, except very few details, independent of the DFT package that was used to calculate the local orbitals.
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As soon as one has converted everything to the hdf5 format, the following procedure is practially the same.
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Loading modules
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---------------
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