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[doc] Remove todos in doc
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@ -19,7 +19,7 @@ extensions = ['sphinx.ext.autodoc',
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source_suffix = '.rst'
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source_suffix = '.rst'
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project = u'TRIQS DFTTools'
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project = u'TRIQS DFTTools'
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copyright = u'2011-2013, M. Aichhorn, L. Pourovskii, V. Vildosola, C. Martins'
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copyright = u'2011-2019'
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version = '@DFT_TOOLS_VERSION@'
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version = '@DFT_TOOLS_VERSION@'
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mathjax_path = "@TRIQS_MATHJAX_PATH@/MathJax.js?config=default"
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mathjax_path = "@TRIQS_MATHJAX_PATH@/MathJax.js?config=default"
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@ -14,42 +14,6 @@ A simple example: SrVO3
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tutorials/srvo3
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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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Full charge self consistency with Wien2k: :math:`\gamma`-Ce
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-----------------------------------------------------------
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-----------------------------------------------------------
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@ -1,8 +0,0 @@
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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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@ -1,7 +0,0 @@
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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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@ -1,7 +0,0 @@
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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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@ -1,7 +0,0 @@
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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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@ -1,6 +1,6 @@
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.. _SrVO3:
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.. _SrVO3:
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We will discuss now how to set up a full working calculation,
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On the example of SrVO3 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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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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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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more efficient. This is a more advanced example, which is
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@ -14,9 +14,8 @@ 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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<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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scripts to his own needs. How to execute your script is described :ref:`here<runpy>`.
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TODO: At the end of this section we also provide hdf5 archives for this example, including data as function of DMFT iterations.
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The conversion will now be discussed in detail for the Wien2k and VASP packages.
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For more details we refer to the :ref:`documentation <conversion>`.
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The conversion will now be discussed in detail for the Wien2k and VASP packages. For more details we refer to the :ref:`documentation <conversion>`.
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Wien2k
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Wien2k
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@ -66,16 +65,6 @@ text files to the hdf5 archive by::
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This reads all the data, and stores everything that is necessary for the DMFT calculation in the file :file:`SrVO3.h5`.
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This reads all the data, and stores everything that is necessary for the DMFT calculation in the file :file:`SrVO3.h5`.
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VASP
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====
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DFT setup
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---------
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Wannier orbitals
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----------------
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The DMFT calculation
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The DMFT calculation
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====================
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====================
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@ -286,9 +275,3 @@ of the self energy and to stop (:emphasis:`fit_max_n`) before the noise fully ta
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If it is difficult to find a reasonable fit in this region you should increase
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If it is difficult to find a reasonable fit in this region you should increase
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your statistics (number of measurements). Keep in mind that :emphasis:`fit_min_n`
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your statistics (number of measurements). Keep in mind that :emphasis:`fit_min_n`
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and :emphasis:`fit_max_n` also depend on :math:`\beta`.
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and :emphasis:`fit_max_n` also depend on :math:`\beta`.
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Data for benchmark / comparison
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-------------------------------
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TODO: We should provide two h5 files, one fore Wien2k and one for VASP, with selfs for, say, 15 DMFT iterations. Then people can check what they are doing.
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