diff --git a/python/triqs_dft_tools/util.py b/python/triqs_dft_tools/util.py index 701cd31f..6e493869 100644 --- a/python/triqs_dft_tools/util.py +++ b/python/triqs_dft_tools/util.py @@ -34,25 +34,25 @@ def compute_DC_from_density(N_tot, U, J, N_spin=None, n_orbitals=5, method='sF Parameters ---------- - N_tot : float + N_tot : float Total density of the impurity N_spin : float , default = None Spin density, defaults to N_tot*0.5 if not specified - U : float + U : float U value - J : float + J : float J value n_orbitals : int, default = 5 Total number of orbitals - method : string, default = 'cFLL' + method : string, default = 'cFLL' possibilities: - cFLL: DC potential from Ryee for spin unpolarized DFT: (DOI: 10.1038/s41598-018-27731-4) - sFLL: same as above for spin polarized DFT - cAMF: 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 - + Returns ------- 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 - todo: + todo: - See whether to move this to TRIQS directly instead of dft_tools - allow as input full density matrix to allow orbital dependent DC """