#include <nrgljubljana_interface/solver_core.hpp>

Detailed Description

TRIQS interface to the NRGLjubljana numerical renormalization group impurity solver.

Given a hybridization function, drives the external NRGLjubljana solver to compute spectral functions, Green's functions, the self-energy, susceptibilities and thermodynamic/expectation values for quantum impurity models.

Definition at line 43 of file solver_core.hpp.

Inheritance diagram for nrgljubljana_interface::solver_core:

Public Member Functions
	solver_core (constr_params_t cp)
	Construct an NRGLjubljana_interface solver.
void	be_quiet ()
	Read a scalar real-valued function name.dat.
void	check_model_params (const solve_params_t &sp)
	Check that all required model parameters have been defined.
std::string	create_tempdir (const std::string &tempdir_)
	Create a temporary working directory for a series of NRG runs.
void	generate_param_file (double z)
	Produce the param file for a given value of the twist parameter \( z \).
void	instantiate (double z, const std::string &taskdir)
	Prepare the input files for an individual NRG calculation. Called from solve().
gf_struct_t	read_structure (const std::string &filename, bool mandatory)
	Read the block structure of Green's function objects from a file.
C2PY_IGNORE void	readA (const std::string &name, std::optional< g_w_t > &A_w, gf_struct_t &_gf_struct)
	Read a block spectral function from name-block-ij.dat files.
void	readexpv (int Nz)
	Read expectation values from the NRG output files.
C2PY_IGNORE void	readGF (const std::string &name, std::optional< g_w_t > &G_w, gf_struct_t &_gf_struct)
	Read a block Green's function from (im/re)name-block-ij.dat files.
void	readtdfdm (int Nz)
	Read thermodynamic variables (FDM algorithm) from the NRG output files.
void	set_nrg_params (nrg_params_t const &nrg_params)
	Adjust the advanced (low-level) NRG parameters.
void	set_params ()
	Establish good defaults for the low-level NRG parameters.
void	set_verbosity (bool v)
	Set the verbosity (see also be_quiet()).
void	solve (solve_params_t const &solve_params)
	Solve the impurity problem.
void	solve_one (const std::string &taskdir)
	Perform an individual NRG calculation. Called from solve().
void	write_gamma ()
	Write \( \Gamma = -\mathrm{Im}\,\Delta(\omega) \) to a file.

Static Public Member Functions
static C2PY_IGNORE solver_core	h5_read_construct (h5::group h5group, std::string subgroup_name)
	Construct a solver object from an HDF5 file.
static std::string	hdf5_format ()
	HDF5 format tag for the solver object.

Public Attributes
gf_struct_t	chi_struct
	The susceptibility structure object.
constr_params_t	constr_params
	Parameters used for the solver construction.
gf_struct_t	Delta_struct
	The hybridization function structure object.
g_w_t	Delta_w
	The hybridization function on the real-frequency axis.
gf_struct_t	gf_struct
	The Green's function structure object.
bool	keep_temp_dir = false
	Keep the temporary directories after the calculation.
std::optional< solve_params_t >	last_solve_params
	Parameters used for the most recent solve process.
refreq_log	log_mesh
	Logarithmic real-frequency mesh.
nrg_params_t	nrg_params
	Low-level NRG parameters.
bool	verbose = false
	If true, detailed output from NRGLjubljana and its tools is sent to stdout.
Public Attributes inherited from nrgljubljana_interface::container_set
std::optional< g_w_t >	A_w
	The spectral function \( A(\omega) \).
std::optional< g_w_t >	B_l_w
	The spectral function \( B_l(\omega) \) of the auxiliary correlator \( F_l(\omega) \).
std::optional< g_w_t >	B_r_w
	The spectral function \( B_r(\omega) \) of the auxiliary correlator \( F_r(\omega) \).
std::optional< g_w_t >	C_w
	The spectral function \( C(\omega) \) of the auxiliary correlator \( I(\omega) \).
std::optional< g_w_t >	chi_NN_w
	Charge susceptibility \( \chi_{NN}(\omega) \).
std::optional< g_w_t >	chi_SS_w
	Spin susceptibility \( \chi_{SS}(\omega) \).
std::map< std::string, double >	expv
	Expectation values of local impurity operators.
std::optional< g_w_t >	F_l_w
	The auxiliary Green's function \( F_l(\omega) = \Sigma(\omega)\, G(\omega) \).
std::optional< g_w_t >	F_r_w
	The auxiliary Green's function \( F_r(\omega) = G(\omega)\, \Sigma(\omega) \).
std::optional< g_w_t >	G_w
	The retarded Green's function \( G(\omega) \).
std::optional< g_w_t >	I_w
	The auxiliary Green's function \( I(\omega) \).
std::optional< g_w_t >	Sigma_w
	The retarded self-energy \( \Sigma(\omega) \) (computed from \( F_l \), \( F_r \), \( G \) and \( I \)).
std::optional< g_w_t >	SigmaHartree_w
	Constant Hartree shift to the self-energy, stored as a Green's function.
std::map< std::string, double >	tdfdm
	Thermodynamic variables (FDM algorithm).

Friends
void	h5_write (h5::group h5group, std::string subgroup_name, solver_core const &s)
	Write a solver object to an HDF5 file.

Constructor & Destructor Documentation

◆ solver_core()

nrgljubljana_interface::solver_core::solver_core ( constr_params_t cp )

explicit

Construct an NRGLjubljana_interface solver.

Parameters

cp	Construction parameters.

Definition at line 70 of file solver_core.cpp.

Member Function Documentation

◆ be_quiet()

void nrgljubljana_interface::solver_core::be_quiet ( )

inline

Read a scalar real-valued function name.dat.

Suppress verbose output from the NRG solver.

Definition at line 205 of file solver_core.hpp.

◆ check_model_params()

void nrgljubljana_interface::solver_core::check_model_params ( const solve_params_t & sp )

Check that all required model parameters have been defined.

Parameters

sp	Solve parameters to validate.

Definition at line 415 of file solver_core.cpp.

◆ create_tempdir()

std::string nrgljubljana_interface::solver_core::create_tempdir ( const std::string & tempdir_ = "" )

Create a temporary working directory for a series of NRG runs.

Parameters

tempdir_ Base directory in which to create the temporary directory.

Returns: Path to the created temporary directory.

Definition at line 400 of file solver_core.cpp.

◆ generate_param_file()

void nrgljubljana_interface::solver_core::generate_param_file ( double z )

Produce the param file for a given value of the twist parameter \( z \).

Parameters

z	Discretization twist parameter.

Definition at line 425 of file solver_core.cpp.

◆ instantiate()

void nrgljubljana_interface::solver_core::instantiate	(	double	z,
		const std::string &	taskdir )

Prepare the input files for an individual NRG calculation. Called from solve().

Parameters

z	Discretization twist parameter.
taskdir	Directory in which to prepare the calculation.

Definition at line 374 of file solver_core.cpp.

◆ read_structure()

gf_struct_t nrgljubljana_interface::solver_core::read_structure	(	const std::string &	filename,
		bool	mandatory = true )

Read the block structure of Green's function objects from a file.

Parameters

filename	File describing the block (gf) structure.
mandatory	If true, a missing file is an error.

Returns: The Green's function block structure.

Definition at line 116 of file solver_core.cpp.

◆ readA()

void nrgljubljana_interface::solver_core::readA	(	const std::string &	name,
		std::optional< g_w_t > &	A_w,
		gf_struct_t &	_gf_struct )

Read a block spectral function from name-block-ij.dat files.

The spectral function is assumed to be purely real.

Parameters

name	Base name of the spectral function output files.
A_w	Container that receives the spectral function.
_gf_struct	Block structure of the spectral function.

Definition at line 158 of file solver_core.cpp.

◆ readexpv()

void nrgljubljana_interface::solver_core::readexpv ( int Nz )

Read expectation values from the NRG output files.

Parameters

Nz	Number of discretization twists.

Definition at line 184 of file solver_core.cpp.

◆ readGF()

void nrgljubljana_interface::solver_core::readGF	(	const std::string &	name,
		std::optional< g_w_t > &	G_w,
		gf_struct_t &	_gf_struct )

Read a block Green's function from (im/re)name-block-ij.dat files.

Parameters

name	Base name of the Green's function output files.
G_w	Container that receives the Green's function.
_gf_struct	Block structure of the Green's function.

Definition at line 128 of file solver_core.cpp.

◆ readtdfdm()

void nrgljubljana_interface::solver_core::readtdfdm ( int Nz )

Read thermodynamic variables (FDM algorithm) from the NRG output files.

Parameters

Nz	Number of discretization twists.

Definition at line 210 of file solver_core.cpp.

◆ set_nrg_params()

void nrgljubljana_interface::solver_core::set_nrg_params ( nrg_params_t const & nrg_params )

Adjust the advanced (low-level) NRG parameters.

Parameters

nrg_params Low-level NRG parameters.

Definition at line 371 of file solver_core.cpp.

◆ set_verbosity()

void nrgljubljana_interface::solver_core::set_verbosity ( bool v )

inline

Set the verbosity (see also be_quiet()).

Parameters

v	If true, enable verbose output.

Definition at line 212 of file solver_core.hpp.

◆ solve()

void nrgljubljana_interface::solver_core::solve ( solve_params_t const & solve_params )

Solve the impurity problem.

Runs the full NRGLjubljana pipeline for the assigned hybridization function and populates the result containers.

Parameters

solve_params Parameters specific to the NRGLjubljana run.

Definition at line 268 of file solver_core.cpp.

◆ solve_one()

void nrgljubljana_interface::solver_core::solve_one ( const std::string & taskdir )

Perform an individual NRG calculation. Called from solve().

Parameters

taskdir Directory containing the prepared calculation.

Definition at line 383 of file solver_core.cpp.

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

nrgljubljana_interface/solver_core.hpp
nrgljubljana_interface/solver_core.cpp

Detailed Description

Public Member Functions

Static Public Member Functions

Public Attributes

Friends

Constructor & Destructor Documentation

◆ solver_core()

Member Function Documentation

◆ be_quiet()

◆ check_model_params()

◆ create_tempdir()

◆ generate_param_file()

◆ instantiate()

◆ read_structure()

◆ readA()

◆ readexpv()

◆ readGF()

◆ readtdfdm()

◆ set_nrg_params()

◆ set_verbosity()

◆ solve()

◆ solve_one()