triqs_modest.utils.dc.DcSolver

class triqs_modest.utils.dc.DcSolver

Double counting “solver”.

It implements the double counting correction for DFT+DMFT, which is a phenomenlogical introduced double counting the interactions already taken into account at the mean-field level within DFT. This class implements several double counting formulas (all of which are functions of the density) relevant for different scenarios.

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Dispatched C++ constructor(s).

[1] (spin_kind: str {"Polarized", "NonPolarized", "NonColinear"},
     method: str,
     U_int: float,
     J_hund: float)

Construct a double counting “solver”.

Parameters:

spin_kindstr {“Polarized”, “NonPolarized”, “NonColinear”}

Spin kind of the correlated space (Polarized, NonPolarized, NonColinear).

methodstr

Double counting formula (method) to call (options: cFLL, sFLL, cAMF, sAMF, cHeld).

U_intfloat

Hubbard \(U\) to use in the DC formula.

J_hundfloat

Hund’s coupling \(J\) to use in the DC formula.

Methods

dc_energy	Compute the double counting correction to the energy from a Green's function.
dc_self_energy	Compute the double-counting self-energy from a Green's function.