This request is for merging the python code required for the first iteration of the Elk-TRIQS interface. So far, this interface reads in Elk's ground-state files generated by Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). This interface can perform charge-self consistent calculations using the aforementioned Elk code version.
This merge also 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.
List of changes:
sumk.py: added 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.
This request is for merging the python code required for the first iteration of the Elk-TRIQS interface. So far, this interface reads in Elk's ground-state files generated by Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). This interface can perform charge-self consistent calculations using the aforementioned Elk code version.
This merge also 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.
List of changes: