dft_tools/doc/tutorials.rst

.. _tutorials:

Tutorials
=========

A simple example: SrVO3
-----------------------

.. toctree::
   :maxdepth: 2

   tutorials/srvo3


Basis rotations: Sr2MgOsO6 without SOC
--------------------------------------

.. toctree::
   :maxdepth: 2

   tutorials/sr2mgoso6_nosoc


Sr2MgOsO6 with SOC (non-magnetic)
---------------------------------

.. toctree::
   :maxdepth: 2

   tutorials/sr2mgoso6_soc


Full charge self consistency with Wien2k: :math:`\gamma`-Ce
-----------------------------------------------------------

.. toctree::
   :maxdepth: 2


   tutorials/ce-gamma-fscs_wien2k

VASP interface examples
-----------------------

Simple Converter example: SrVO3
"""""""""""""""""""""""""""""""

.. toctree::
   :maxdepth: 2

   tutorials/svo_vasp/svo_notebook

Complex example: NiO
"""""""""""""""""""""""""""""

.. toctree::
   :maxdepth: 2


   tutorials/nio_csc_vasp/nio_csc


Elk interface examples
-----------------------

Converter example: SrVO3
""""""""""""""""""""""""

.. toctree::
   :maxdepth: 2

   tutorials/svo_elk/srvo3
new structure for doc 2018-08-06 11:44:41 +02:00			`.. _tutorials:`

			`Tutorials`
			`=========`

			`A simple example: SrVO3`
			`-----------------------`

			`.. toctree::`
			`:maxdepth: 2`

			`tutorials/srvo3`


First draft of the Sr2MgOsO6 w/o SOC doc 2020-03-30 15:46:54 +02:00			`Basis rotations: Sr2MgOsO6 without SOC`
			`--------------------------------------`

			`.. toctree::`
			`:maxdepth: 2`

			`tutorials/sr2mgoso6_nosoc`

started SOC tutorial 2020-04-27 16:22:11 +02:00
			`Sr2MgOsO6 with SOC (non-magnetic)`
			`---------------------------------`

			`.. toctree::`
			`:maxdepth: 2`

			`tutorials/sr2mgoso6_soc`


new structure for doc 2018-08-06 11:44:41 +02:00			Full charge self consistency with Wien2k: :math:`\gamma`-Ce
			`-----------------------------------------------------------`

			`.. toctree::`
			`:maxdepth: 2`


			`tutorials/ce-gamma-fscs_wien2k`

First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`VASP interface examples`
			`-----------------------`

SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-05 01:19:22 +01:00			`Simple Converter example: SrVO3`
			`"""""""""""""""""""""""""""""""`
work in NiO tutorial 2019-07-08 09:55:22 +02:00
			`.. toctree::`
			`:maxdepth: 2`

First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`tutorials/svo_vasp/svo_notebook`
work in NiO tutorial 2019-07-08 09:55:22 +02:00
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`Complex example: NiO`
			`"""""""""""""""""""""""""""""`
work in NiO tutorial 2019-07-08 09:55:22 +02:00
First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-04 01:29:09 +01:00			`.. toctree::`
			`:maxdepth: 2`


[doc] fixes for Vasp interface and general doc fix 2023-06-15 21:09:14 +02:00			`tutorials/nio_csc_vasp/nio_csc`
Elk converter (#151) 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. 2020-10-09 14:35:28 +02:00

			`Elk interface examples`
			`-----------------------`

			`Converter example: SrVO3`
			`""""""""""""""""""""""""`

			`.. toctree::`
			`:maxdepth: 2`

			`tutorials/svo_elk/srvo3`