triqs::modest::dc_solver

#include <triqs_modest/double_counting.hpp>

Detailed Description

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.

Definition at line 39 of file double_counting.hpp.

Public Member Functions
	dc_solver (spin_kind_e spin_kind, std::string method, double U_int, double J_hund)
	Construct a double counting "solver".
double	dc_energy (block_gf< imfreq, matrix_valued > const &gimp)
	Compute the double counting correction to the energy from a Green's function.
double	dc_energy (nda::array< nda::matrix< dcomplex >, 2 > const &density_matrix)
	Compute the double counting correction to the energy from a density matrix.
std::vector< nda::matrix< dcomplex > >	dc_self_energy (block_gf< imfreq, matrix_valued > const &gimp)
	Compute the double-counting self-energy from a Green's function.
std::vector< nda::matrix< dcomplex > >	dc_self_energy (nda::array< nda::matrix< dcomplex >, 2 > const &density_matrix)
	Compute the double-counting self-energy from a density matrix.

Constructor & Destructor Documentation

dc_solver()

triqs::modest::dc_solver::dc_solver	(	spin_kind_e	spin_kind,
		std::string	method,
		double	U_int,
		double	J_hund
	)

Construct a double counting "solver".

Parameters

spin_kind	Spin kind of the correlated space (Polarized, NonPolarized, NonColinear).
method	Double counting formula (method) to call (options: cFLL, sFLL, cAMF, sAMF, cHeld).
U_int	Hubbard \( U \) to use in the DC formula.
J_hund	Hund's coupling \( J \) to use in the DC formula.

Definition at line 79 of file double_counting.cpp.

Member Function Documentation

dc_energy() [1/2]

double triqs::modest::dc_solver::dc_energy

(

block_gf< imfreq, matrix_valued > const &

gimp

)

Compute the double counting correction to the energy from a Green's function.

Parameters

gimp	The impurity Green's function which is used to calculate the orbital-resolved density matrices to evaluate the double counting formula.

Returns

Double counting energy \( E_{DC} \).

Definition at line 136 of file double_counting.cpp.

dc_energy() [2/2]

double triqs::modest::dc_solver::dc_energy

(

nda::array< nda::matrix< dcomplex >, 2 > const &

density_matrix

)

Compute the double counting correction to the energy from a density matrix.

Parameters

density_matrix

Density matrix with shape [n_blocks, n_sigma].

Returns

Double counting energy \( E_{DC} \).

Definition at line 109 of file double_counting.cpp.

dc_self_energy() [1/2]

std::vector< nda::matrix< dcomplex > > triqs::modest::dc_solver::dc_self_energy

(

block_gf< imfreq, matrix_valued > const &

gimp

)

Compute the double-counting self-energy from a Green's function.

Parameters

gimp	The impurity Green's function which is used to calculate the orbital-resolved density matrices to evaluate the double counting formula.

Returns

Double counting self-energy term.

Definition at line 131 of file double_counting.cpp.

dc_self_energy() [2/2]

std::vector< nda::matrix< dcomplex > > triqs::modest::dc_solver::dc_self_energy

(

nda::array< nda::matrix< dcomplex >, 2 > const &

density_matrix

)

Compute the double-counting self-energy from a density matrix.

Parameters

density_matrix

Density matrix with shape [n_blocks, n_sigma].

Returns

Double counting self-energy term.

Definition at line 92 of file double_counting.cpp.

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The documentation for this class was generated from the following files:

• triqs_modest/double_counting.hpp
• triqs_modest/double_counting.cpp