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mirror of https://github.com/triqs/dft_tools synced 2024-07-19 01:13:40 +02:00

new structure for doc

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aichhorn 2018-08-06 11:44:41 +02:00 committed by Manuel
parent ef9919c0f6
commit 9cf4521fec
20 changed files with 129 additions and 10 deletions

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@ -32,6 +32,7 @@ html_context = {'header_title': 'dft tools',
'header_subtitle': 'connecting <a class="triqs" style="font-size: 12px" href="http://triqs.github.io/triqs">TRIQS</a> to DFT packages',
'header_links': [['Install', 'install'],
['Documentation', 'documentation'],
['Tutorials', 'tutorials'],
['Issues', 'issues'],
['About DFTTools', 'about']]}
html_static_path = ['@CMAKE_SOURCE_DIR@/doc/_static']

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@ -16,18 +16,31 @@ Basic notions
basicnotions/structure
User guide
----------
Construction of local orbitals from DFT
---------------------------------------
.. toctree::
:maxdepth: 2
guide/conversion
DFT+DMFT
--------
.. toctree::
:maxdepth: 2
guide/dftdmft_singleshot
guide/SrVO3
guide/dftdmft_selfcons
Postprocessing
--------------
.. toctree::
:maxdepth: 2
guide/analysis
guide/full_tutorial
guide/transport

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@ -24,7 +24,7 @@ provides a generic interface for one-shot DFT+DMFT calculations, where
only the single-particle Hamiltonian in orbital space has to be
provided.
Learn how to use this package in the :ref:`documentation`.
Learn how to use this package in the :ref:`documentation` and the :ref:`tutorials`.
.. toctree::

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.. module:: triqs_dft_tools
.. _tutorials:
Tutorials
=========
A simple example: SrVO3
-----------------------
.. toctree::
:maxdepth: 2
tutorials/srvo3
FeSe
----
.. toctree::
:maxdepth: 2
tutorials/fese
Magnetism: SrMnO3
-----------------
.. toctree::
:maxdepth: 2
tutorials/srmno3
Offdiagonals: LaTiO3
--------------------
.. toctree::
:maxdepth: 2
tutorials/latio3
Spin-orbit coupling: Sr2RuO4
----------------------------
.. toctree::
:maxdepth: 2
tutorials/sr2ruo4_soc
Full charge self consistency with Wien2k: :math:`\gamma`-Ce
-----------------------------------------------------------
.. toctree::
:maxdepth: 2
tutorials/ce-gamma-fscs_wien2k

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.. _FeSe:
FeSe
====
Discuss 5-orbital setup.

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.. _LaTiO3:
LaTiO3
======
Discuss Off-diagonals, rotation of basis.

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.. _Sr2RuO4:
Sr2RuO4
=======
Discuss addign SOC by hand to t2gs.

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.. _SrMnO3:
SrMnO3
======
Discuss Magnetism, setup with flipping spins and so on.

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@ -1,14 +1,10 @@
.. _SrVO3:
SrVO3 (single-shot)
===================
We will discuss now how to set up a full working calculation,
including the initialization of the :ref:`CTHYB solver <triqscthyb:welcome>`.
Some additional parameter are introduced to make the calculation
more efficient. This is a more advanced example, which is
also suited for parallel execution. The conversion, which
we assume to be carried out already, is discussed :ref:`here <conversion>`.
also suited for parallel execution.
For the convenience of the user, we provide also two
working python scripts in this documentation. One for a calculation
@ -18,6 +14,25 @@ rotational-invariant Slater interaction Hamiltonian (:download:`dft_dmft_cthyb_s
<images_scripts/dft_dmft_cthyb_slater.py>`). The user has to adapt these
scripts to his own needs. How to execute your script is described :ref:`here<runpy>`.
The conversion will now be discussed in detail for the Wien2k and VASP packlages. For more details we refer to the :ref:`documentation <conversion>`.
Wien2k setup and conversion
===========================
TODO
VASP setup and conversion
=========================
TODO
The DMFT calculation
====================
The DMFT script itself is, except very few details, independent of the DFT package that was used to calculate the local orbitals.
As soon as one has converted everything to the hdf5 format, the following procedure is practially the same.
Loading modules
---------------