LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 12:23:41 +01:00
Code Issues Releases Wiki Activity

fix docstrings and add example for automethod

Browse Source
This commit is contained in:
Alexander Hampel 2023-06-09 11:47:36 -04:00
parent b79360f6dd
commit deec8f5a5e
2 changed files with 8 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
doc/guide/analysis.rst
View File

@ -85,6 +85,9 @@ For plotting the density of states, you type::
where a brief description of all of the inputs are given in :meth:`density_of_states <dft.sumk_dft_tools.SumkDFTTools.density_of_states>`, which a more in depth discussion of using this routine is given here.
.. automethod:: triqs_dft_tools.sumk_dft_tools.SumkDFTTools.density_of_states
:noindex:
Input parameter breakdown:
* `mu` (Optional, default is None): The `mu` input specifies the chemical potential to be used in the calculation. By default, this is automatically set to the chemical potential within the SK object.
* `broadening` (Optional, default 0.01 eV). Traditionally, a small imaginary part is included for a non-interacting spectral function to avoid any numerical artifacts. The user can specify this imaginary part with the `broadening` input. The default value of `0.01 eV` if there is no `broadening` or `mesh` input.

4
python/triqs_dft_tools/sumk_dft_tools.py
View File

@ -85,6 +85,7 @@ class SumkDFTTools(SumkDFT):
density matrices generated by occupations().
save_to_file : boolean, optional
If True, text files with the calculated data will be created.
Returns
-------
DOS : Dict of numpy arrays
@ -281,6 +282,7 @@ class SumkDFTTools(SumkDFT):
'vasp' - Vasp orbital-projected DOS only from Vasp inputs
'wien2k' - Wien2k orbital-projected DOS from the wien2k theta projectors
'elk' - Elk orbital-projected DOS only from Elk inputs
Returns
-------
G_proj : Gf
@ -621,6 +623,7 @@ class SumkDFTTools(SumkDFT):
'wien2k' - Wien2k orbital-projected A(k,w) from the wien2k theta projectors
save_to_file : boolean, optional
If True, text files with the calculated data will be created.
Returns
-------
Akw : Dict of numpy arrays
@ -759,6 +762,7 @@ class SumkDFTTools(SumkDFT):
Output the orbital-projected A(k,w) type from the following:
'wann' - Wannier A(k,w) calculated from the Wannier projectors
'wien2k' - Wien2k orbital-projected A(k,w) from the wien2k theta projectors
Returns
-------
Akw : Dict of numpy arrays