LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-10-28 09:48:17 +01:00
Code Issues Releases Wiki Activity

[doc] fix typo in doi id of DC function

Browse Source
This commit is contained in:
Alexander Hampel 2024-04-09 09:55:02 -04:00
parent 13dd62d6bb
commit 5aba02768b
1 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
python/triqs_dft_tools/util.py
View File

@ -34,25 +34,25 @@ def compute_DC_from_density(N_tot, U, J, N_spin=None, n_orbitals=5, method='sF
Parameters Parameters
---------- ----------
N_tot : float N_tot : float
Total density of the impurity Total density of the impurity
N_spin : float , default = None N_spin : float , default = None
Spin density, defaults to N_tot*0.5 if not specified Spin density, defaults to N_tot*0.5 if not specified
U : float U : float
U value U value
J : float J : float
J value J value
n_orbitals : int, default = 5 n_orbitals : int, default = 5
Total number of orbitals Total number of orbitals
method : string, default = 'cFLL' method : string, default = 'cFLL'
possibilities: possibilities:
- cFLL: DC potential from Ryee for spin unpolarized DFT: (DOI: 10.1038/s41598-018-27731-4) - cFLL: DC potential from Ryee for spin unpolarized DFT: (DOI: 10.1038/s41598-018-27731-4)
- sFLL: same as above for spin polarized DFT - sFLL: same as above for spin polarized DFT
- cAMF: around mean field - cAMF: around mean field
- sAMF: spin polarized around mean field - sAMF: spin polarized around mean field
- cHeld: unpolarized Held's formula as reported in (DOI: 10.1103/PhysRevResearch.2.03308) - cHeld: unpolarized Held's formula as reported in (DOI: 10.1103/PhysRevResearch.2.033088)
- sHeld: NOT IMPLEMENTED - sHeld: NOT IMPLEMENTED
Returns Returns
------- -------
List of floats: List of floats:
@ -60,7 +60,7 @@ def compute_DC_from_density(N_tot, U, J, N_spin=None, n_orbitals=5, method='sF
- E_val: double counting energy - E_val: double counting energy
todo: todo:
- See whether to move this to TRIQS directly instead of dft_tools - See whether to move this to TRIQS directly instead of dft_tools
- allow as input full density matrix to allow orbital dependent DC - allow as input full density matrix to allow orbital dependent DC
""" """