3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 12:55:17 +01:00
Commit Graph

15 Commits

Author SHA1 Message Date
70akaline
7634752eb1
symm_deg_gf var name update
The variable name is not `orb`, but `ish` at the current version

symm_deg_gf var name change

`symm_deg_gf` variable change

method `symm_deg_gf` have changed its variable `orb` to `ish`, that's fooling this method change
2020-11-26 14:10:10 +00:00
AlynJ
ad8c4e75fe
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 08:35:28 -04:00
Alexander Hampel
cf6789fd97 changes to VASP CSC calculations in doc. 2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3 minor improvments in plovasp documentation 2019-12-20 10:51:58 +01:00
Alexander Hampel
18abc77e33 SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-04 19:19:22 -05:00
Manuel
dfa10dffda [doc] Modifications and corrections
* Adapt the AC parts to the new TRIQS/maxent package
	* Restructure the explaination on how to run the scripts
	* Corrections of many typos and pytriqs occurences.
2018-09-20 00:32:33 -04:00
Nils Wentzell
2632f2c87f [doc] Update of install instructions, added changelog 2018-06-04 15:56:47 -04:00
Oleg Peil
8378013faa Merge branch 'master' into vasp
Conflicts:
	doc/guide/dftdmft_selfcons.rst
	python/CMakeLists.txt
	python/converters/__init__.py
	python/sumk_dft.py
	test/CMakeLists.txt
2017-01-27 12:19:03 +01:00
Oleg Peil
d76f2d381a Added documentation
Added documentation on the converter input file.
Added a drafts of the documentation on charge self-consistency.
2017-01-27 11:39:02 +01:00
Manuel Zingl
71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00
Manuel Zingl
f586c98508 [doc] Correct typos in guide 2016-02-10 09:36:33 +01:00
Priyanka Seth
f93fd828c0 Added a wrapper function set_Sigma for more standard API 2015-11-02 11:43:53 +01:00
Manuel Zingl
9935aa552d Adding links to reference manual. Minor updates. 2015-08-20 18:39:30 +02:00
aichhorn
365f77d623 self consistent part updated 2015-08-14 15:12:35 +02:00
Priyanka Seth
8dc42b08ae [doc] New documentation
* restructuring
* added user reference
* started working on user guide
* added schematic to structure
2015-04-21 14:31:15 +02:00