LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 12:55:17 +01:00
Code Issues Releases Wiki Activity
c70e1aa483
dft_tools/doc/reference/converters.rst

84 lines
1.9 KiB
ReStructuredText
Raw Normal View History

complete rewriting of interface/conversion
2015-08-13 15:27:50 +02:00
.. _refconverters:
[doc] New documentation * restructuring * added user reference * started working on user guide * added schematic to structure
2015-03-12 00:01:12 +01:00
Converters
==========
Wien2k Converter
----------------
renamed converters from app_converter.py to app.py * adapted all occurences of the converter script file names including the doc files * fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
.. autoclass:: triqs_dft_tools.converters.wien2k.Wien2kConverter
[doc] New documentation * restructuring * added user reference * started working on user guide * added schematic to structure
2015-03-12 00:01:12 +01:00
:members:
:special-members:
:show-inheritance:
H(k) Converter
--------------
renamed converters from app_converter.py to app.py * adapted all occurences of the converter script file names including the doc files * fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
.. autoclass:: triqs_dft_tools.converters.hk.HkConverter
[wannier90] First commit with working version Implements the Wannier90 converter, provides related docs and a test
2016-02-03 16:49:40 +01:00
:members:
:special-members:
Wannier90 Converter
[doc] minor fix to make jenkins happy
2016-05-09 10:00:50 +02:00
-------------------
renamed converters from app_converter.py to app.py * adapted all occurences of the converter script file names including the doc files * fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
.. autoclass:: triqs_dft_tools.converters.wannier90.Wannier90Converter
[doc] New documentation * restructuring * added user reference * started working on user guide * added schematic to structure
2015-03-12 00:01:12 +01:00
:members:
:special-members:
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 18:32:00 +01:00
PLOVASP
----------
.. _refPLOVASP:
PLOVASP reference, the classes / functions are sorted the way the converter uses them.
.. automodule:: triqs_dft_tools.converters.plovasp.converter
:members: generate_and_output_as_text
.. automodule:: triqs_dft_tools.converters.plovasp.inpconf
:members: ConfigParameters
.. automodule:: triqs_dft_tools.converters.plovasp.vaspio
:members: VaspData, Plocar, Poscar, Kpoints, Eigenval, Doscar, read_symmcar
.. automodule:: triqs_dft_tools.converters.plovasp.elstruct
:members: ElectronicStructure
.. automodule:: triqs_dft_tools.converters.plovasp.plotools
:members:
.. automodule:: triqs_dft_tools.converters.plovasp.proj_shell
:members:
.. automodule:: triqs_dft_tools.converters.plovasp.proj_group
:members:
added VaspConverter to reference manual
2019-07-03 13:06:50 +02:00
VASP Converter
-------------------
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 18:32:00 +01:00
.. _refVASPconverter:
renamed converters from app_converter.py to app.py * adapted all occurences of the converter script file names including the doc files * fixed one failing test: Py_basis_transformation.py
2020-06-23 11:13:00 +02:00
.. autoclass:: triqs_dft_tools.converters.vasp.VaspConverter
added VaspConverter to reference manual
2019-07-03 13:06:50 +02:00
:members:
:special-members:
Updated reference documentation for PLOVASP classes and functions.
2019-12-04 18:32:00 +01:00
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 Converter
-------------------
.. _refElkconverter:
.. autoclass:: triqs_dft_tools.converters.elk.ElkConverter
:members:
:special-members:
Elk Tools
-------------------
.. _refElkTools:
.. autoclass:: triqs_dft_tools.converters.elktools.ElkConverterTools
:members:
:special-members:
.. autoclass:: triqs_dft_tools.converters.elktools.readElkfiles
:members:
:special-members:
[doc] New documentation * restructuring * added user reference * started working on user guide * added schematic to structure
2015-03-12 00:01:12 +01:00
Converter Tools
---------------
Attempt to fix #100
2018-07-11 01:57:05 +02:00
.. autoclass:: triqs_dft_tools.converters.converter_tools.ConverterTools
[doc] New documentation * restructuring * added user reference * started working on user guide * added schematic to structure
2015-03-12 00:01:12 +01:00
:members:
:special-members:
Reference in New Issue Copy Permalink