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dft_tools/doc/tutorials.rst

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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
tutorials/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
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