Double Counting

Detailed Description

The implementation of the double counting correction within DFT+DMFT.

We abstract phenomenological term into an additional "solver" that takes as input a Green's function and returns the double counting correction to the self-energy and/or the doube counting correction to the total energy. This solver is useful for cases when the double counting can not be absorbed into the chemical potential (e.g., charge self-consistent DFT+DMFT d-p models, etc.).

Classes
class	triqs::modest::dc_solver
	Double counting "solver". More...

Functions
std::pair< double, double >	triqs::modest::dc_formulas (std::string const method, double const N_tot, double const N_sigma, long const n_orb, double const U, double const J)
	double counting formulas parameterized by density, U, and J

Function Documentation

dc_formulas()

std::pair< double, double > triqs::modest::dc_formulas	(	std::string const	method,
		double const	N_tot,
		double const	N_sigma,
		long const	n_orb,
		double const	U,
		double const	J
	)

#include <triqs_modest/double_counting.cpp>

double counting formulas parameterized by density, U, and J

Double counting formulas.

Parameters

method	Double counting formula to use.
N_tot	Total density.
N_sigma	Total density per spin.
n_orb	Number of orbitals.
U	Hubbard \( U \).
J	Hund's coupling \( J \).

Returns

\( \Sigma_{DC} \) and \( E_{DC} \).

Definition at line 16 of file double_counting.cpp.