triqs_dft_tools.util.compute_DC_from_density(N_tot, U, J, N_spin=None, n_orbitals=5, method='sFLL')[source]

Computes the double counting correction using various methods. For FLL and AMF DC the notations and equations from are used, whereas for the Held DC the definitions from are used.


Total density of the impurity

N_spinfloat , default = None

Spin density, defaults to N_tot*0.5 if not specified


U value


J value

n_orbitalsint, default = 5

Total number of orbitals

methodstring, 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.2.033088) - sHeld: NOT IMPLEMENTED

List of floats:
  • DC_val: double counting potential

  • E_val: double counting energy

  • See whether to move this to TRIQS directly instead of dft_tools

  • allow as input full density matrix to allow orbital dependent DC