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" 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. 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	the double counting formula to use.
N_tot	the total density
N_sigma	the total density per spin
n_orb	the number of orbitals
U	the Hubbard U
J	the Hund's coupling J

Returns

ΣDC, EDC

Definition at line 16 of file double_counting.cpp.