Namespaces
namespace	dft_code

Classes
struct	atomic_orbs
	Info on an atomic shell. More...

class	band_dispersion
	The one-body dispersion as a function of momentum. More...

class	checkpoint
	A checkpoint manager for logging data after each DMFT iteration. More...

class	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...

class	downfolding_projector
	The projector that downfolds the one-body dispersion (ν) onto local orbitals (m). More...

class	embedding
	The embedding class. More...

class	ibz_symmetry_ops
	ibz symmetry operations More...

struct	initial_data

struct	iteration_data

class	local_space
	Describe the atomic orbitals within downfolded \(\mathcal{C}\) space. More...

struct	one_body_elements_on_grid
	A one-body elements struct where all of the underlying data exists on a fixed momentum grid. More...

struct	one_body_elements_tb

struct	spectral_function_kw
	Returns Tr (A) [σ,k,ω] for all k points in obe grid and all omega in Sigma mesh. More...

struct	spectral_function_w

Typedefs
using	block_gf_imfreq_t = block_gf< imfreq, matrix_valued >

using	block_gf_imtime_t = block_gf< imtime, matrix_valued >

using	block_mat_t = std::vector< nda::matrix< dcomplex > >

Enumerations
enum class	DFTCode { Wien2k , QuantumEspresso , VASP , Elk , W90 , Hk }

enum class	ReadMode { Correlated , ThetaProjectors , Bands }
	Enumerate the different reading modes for the obe factory functions. More...

enum class	spin_kind_e { Polarized , NonPolarized , NonColinear }
	Kind of σ index. More...

Functions
std::vector< std::vector< long > >	analyze_degenerate_blocks (block_gf< imfreq, matrix_valued > const &Gimp, double threshold=1.e-5)
	Find the generate blocks of a BlockGf by analyzing G(τ=0) or G(iω₀) using the union-find algorithm.

std::pair< double, double >	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

template<typename Mesh >
double	density (one_body_elements_on_grid const &obe, double mu, block2_gf< Mesh, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static)
	Compute the density of the lattice Green's function with a self-energy using Woodbury.

template<typename Mesh >
double	density (one_body_elements_tb const &obe, double mu, block2_gf< Mesh, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static, triqs::lattice::bz_int_options const &opt)
	Compute the density of the lattice Green's function with a self-energy.

double	density_nk (one_body_elements_on_grid const &obe, double mu, double beta)
	Compute number of particles n = ∑f(β(e(k)-μ))

double	density_nk_matrix_valued_impl (one_body_elements_on_grid const &obe, double mu, double beta)

std::pair< nda::array< std::vector< long >, 2 >, nda::array< nda::matrix< dcomplex >, 2 > >	discover_symmetries (nda::array< nda::matrix< dcomplex >, 2 > const &Hloc0, std::vector< atomic_orbs > const &atomic_shells, double block_threshold, bool diagonalize_hloc)
	Find symmetries of the R = 0 component of a Hamiltonian to determine a GF block structure.

std::pair< nda::array< nda::matrix< double >, 2 >, nda::matrix< double > >	double_counting (nda::array< nda::matrix< dcomplex >, 2 > const &density_matrix, double U_int, double J_hund, std::string const method)
	compute double counting correction for a dc_type (method) from the density matrix of a Green's function.

nda::matrix< double >	double_counting_energy_dc (nda::array< nda::matrix< dcomplex >, 2 > const &density_matrix, double U_int, double J_hund, std::string const method)

nda::array< nda::matrix< double >, 2 >	double_counting_sigma_dc (nda::array< nda::matrix< dcomplex >, 2 > const &density_matrix, double U_int, double J_hund, std::string const method)

template<typename Mesh >
double	find_chemical_potential (double const target_density, one_body_elements_on_grid const &obe, block2_gf< Mesh, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static, std::string method="dichotomy", double precision=1.e-5, bool verbosity=true)
	Find the chemical potenital from the local Green's function and self-energy given a target density.

double	find_chemical_potential (double const target_density, one_body_elements_on_grid const &obe, double beta, std::string method="dichotomy", double precision=1.e-5, bool verbosity=true)
	Find the chemical potenital from the local Green's function given a target density.

template<typename Mesh >
double	find_chemical_potential (double const target_density, one_body_elements_tb const &obe, block2_gf< Mesh, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static, triqs::lattice::bz_int_options const &opt, std::string method="dichotomy", double precision=1.e-5, bool verbosity=true)
	Find the chemical potenital from the local Green's function and self-energy given a target density.

template<typename Mesh >
double	find_chemical_potential (double const target_density, one_body_elements_tb const &obe, Mesh const &mesh, triqs::lattice::bz_int_options const &opt, std::string method="dichotomy", double precision=1.e-5, bool verbosity=true)
	Find the chemical potenital from the local Green's function and self-energy given a target density.

one_body_elements_tb	fold (lattice::superlattice const &sl, one_body_elements_tb const &obe)

one_body_elements_tb	fold (superlattice const &sl, one_body_elements_tb const &obe)
	Convert a tight binding Hamiltonian to its superlattice equivalent.

auto	format_as (embedding::imp_block_t const &p)

std::pair< double, nda::vector< double > >	get_total_density (nda::array< nda::matrix< dcomplex >, 2 > const &density_matrix)

template block2_gf< dlr_imfreq, matrix_valued >	gloc (dlr_imfreq const &mesh, one_body_elements_on_grid const &obe, double mu)

template block2_gf< imfreq, matrix_valued >	gloc (imfreq const &mesh, one_body_elements_on_grid const &obe, double mu)

template<typename Mesh >
block2_gf< Mesh, matrix_valued >	gloc (Mesh const &mesh, one_body_elements_tb const &obe, double mu, triqs::lattice::bz_int_options const &opt)
	Compute the local Green's function without a self-energy.

template block2_gf< dlr_imfreq, matrix_valued >	gloc (one_body_elements_on_grid const &one_body, double mu, block2_gf< dlr_imfreq, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static)

template block2_gf< imfreq, matrix_valued >	gloc (one_body_elements_on_grid const &one_body, double mu, block2_gf< imfreq, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static)

template<typename Mesh >
block2_gf< Mesh, matrix_valued >	gloc (one_body_elements_tb const &obe, double mu, block2_gf< Mesh, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static, triqs::lattice::bz_int_options const &opt)
	Compute the local Green's function without a self-energy.

void	h5_read (h5::group g, std::string const &name, atomic_orbs &shell)

void	h5_read (h5::group g, std::string const &name, band_dispersion &bd)

void	h5_read (h5::group g, std::string const &name, downfolding_projector &proj)

void	h5_read (h5::group g, std::string const &name, embedding &embed)

void	h5_read (h5::group g, std::string const &name, initial_data &data)

void	h5_read (h5::group g, std::string const &name, iteration_data &data)

void	h5_read (h5::group g, std::string const &name, local_space &ls)

void	h5_read (h5::group g, std::string const &name, one_body_elements_on_grid &x)

void	h5_read (h5::group g, std::string const &name, spin_kind_e &spin_kind)

void	h5_write (h5::group g, std::string const &name, atomic_orbs const &shell)

void	h5_write (h5::group g, std::string const &name, band_dispersion const &bd)

void	h5_write (h5::group g, std::string const &name, downfolding_projector const &proj)

void	h5_write (h5::group g, std::string const &name, embedding const &embed)

void	h5_write (h5::group g, std::string const &name, initial_data const &data)

void	h5_write (h5::group g, std::string const &name, iteration_data const &data)

void	h5_write (h5::group g, std::string const &name, local_space const &ls)

void	h5_write (h5::group g, std::string const &name, one_body_elements_on_grid const &x)

void	h5_write (h5::group g, std::string const &name, spin_kind_e const &spin_kind)

nda::array< nda::matrix< dcomplex >, 2 >	Hloc (std::vector< tb_hamiltonian > const &H_sigma, std::vector< atomic_orbs > const &atomic_shells)
	Compute Hloc = H(R=0) given n_sigma tight_binding Hamiltonians.

template block_gf< dlr_imfreq, matrix_valued >	hybridization (std::vector< nda::matrix< dcomplex > > const &epsilon_levels, block_gf< dlr_imfreq, matrix_valued > const &Gloc)

template block_gf< dlr_imfreq, matrix_valued >	hybridization (std::vector< nda::matrix< dcomplex > > const &epsilon_levels, block_gf< dlr_imfreq, matrix_valued > const &Gloc, block_gf< dlr_imfreq, matrix_valued > const &Sigma_dynamic, std::vector< nda::matrix< dcomplex > > const &Sigma_static)

template block_gf< imfreq, matrix_valued >	hybridization (std::vector< nda::matrix< dcomplex > > const &epsilon_levels, block_gf< imfreq, matrix_valued > const &Gloc)

template block_gf< imfreq, matrix_valued >	hybridization (std::vector< nda::matrix< dcomplex > > const &epsilon_levels, block_gf< imfreq, matrix_valued > const &Gloc, block_gf< imfreq, matrix_valued > const &Sigma_dynamic, std::vector< nda::matrix< dcomplex > > const &Sigma_static)

template<typename Mesh >
block_gf< Mesh, matrix_valued >	hybridization (std::vector< nda::matrix< dcomplex > > const &epsilon_levels, block_gf< Mesh, matrix_valued > const &Gloc)
	Compute the hybridization function from the effective impurity levels and the local Green's function.

template<typename Mesh >
block_gf< Mesh, matrix_valued >	hybridization (std::vector< nda::matrix< dcomplex > > const &epsilon_levels, block_gf< Mesh, matrix_valued > const &Gloc, block_gf< Mesh, matrix_valued > const &Sigma_dynamic, std::vector< nda::matrix< dcomplex > > const &Sigma_static)
	Compute the hybridization function from the effective impurity levels, the local Green's function, and the impurity self-energy.

nda::array< nda::matrix< dcomplex >, 2 >	impurity_levels (one_body_elements_on_grid const &obe)
	Compute the local impurity levels from the single-particle dispersion.

nda::array< nda::matrix< dcomplex >, 2 >	impurity_levels (one_body_elements_tb const &obe)
	Compute the atomic (impurity) levels from an obe.

	INSTANTIATE (dlr_imfreq)

	INSTANTIATE (imfreq)

	INSTANTIATE (refreq)

constexpr auto	lattice_gf (auto const &mesh, auto const &obe, auto const &Proj, auto const &mu, auto const &embedding_decomp, auto const &Sigma_w, auto const &broadening)

nda::array< dcomplex, 4 >	load_rotate_and_format_projectors (std::string const &filename, ReadMode mode, std::vector< cmat_t > const &rot_mats, std::vector< long > const &atom_decomp)
	Read projectors using ReadMode, rotate to local frame, and embed them in the M space. (internal)

embedding	make_embedding_impl (local_space const &C_space, nda::array< std::vector< long >, 2 > const &block_decomposition, std::optional< std::vector< long > > const &atom_to_imp)

std::pair< one_body_elements_on_grid, embedding >	make_embedding_with_clusters (one_body_elements_on_grid obe, std::vector< std::vector< long > > const &atom_partition)

embedding	make_embedding_with_equivalences (local_space const &C_space)

embedding	make_embedding_with_no_equivalences (local_space const &C_space)

one_body_elements_tb	make_obe_from_tb (std::vector< tb_hamiltonian > const tb_H_sigma, spin_kind_e spin_kind, std::vector< atomic_orbs > atomic_shells)
	Helper to contruct and return an OBE_tb object given a list of tb_Hamiltonians of length n_sigma.

one_body_elements_tb	one_body_elements_from_wannier90 (std::string const &wannier_file_path, spin_kind_e spin_kind, std::vector< atomic_orbs > atomic_shells)
	Construct a obe_tb from Wannier90 in the case of a single spin index.

one_body_elements_tb	one_body_elements_from_wannier90 (std::string const &wannier_file_path_up, std::string const &wannier_file_path_dn, spin_kind_e spin_kind, std::vector< atomic_orbs > atomic_shells)
	Construct a obe_tb from Wannier90 in the case with separate spin up/spin down channels.

std::ostream &	operator<< (std::ostream &out, band_dispersion const &x)

std::ostream &	operator<< (std::ostream &out, downfolding_projector const &x)

std::ostream &	operator<< (std::ostream &out, embedding const &E)

std::ostream &	operator<< (std::ostream &out, ibz_symmetry_ops const &ibz)

std::ostream &	operator<< (std::ostream &out, local_space const &bd)

std::ostream &	operator<< (std::ostream &out, one_body_elements_on_grid const &)

one_body_elements_on_grid	permute_local_space (std::vector< std::vector< long > > const &atom_partition, one_body_elements_on_grid const &obe)

spectral_function_w	projected_spectral_function (one_body_elements_on_grid const &obe_theta, downfolding_projector const &Proj, double mu, block2_gf< mesh::refreq, matrix_valued > const &Sigma_w, double broadening=0.01)
	Compute the atom- and orbital-resolved spectral function (interacting density of states).

std::vector< atomic_orbs >	read_atomic_shells (auto const &filename, ReadMode mode)
	Read atomic shells according to ReadMode. (internal)

std::tuple< nda::array< dcomplex, 4 >, nda::matrix< long >, nda::array< double, 1 > >	read_bands_and_weights (std::string filename, ReadMode mode)
	Read band dispersion and k-weights according to ReadMode. (internal)

ibz_symmetry_ops	read_ibz_symmetry_ops (auto const &filename, ReadMode mode)
	Construct the ibz_symmetry_ops according to ReadMode.

std::vector< cmat_t >	read_rotation_matrices (std::string const &filename, ReadMode mode)
	Read rotation matrices from hdf5. (internal)

nda::array< nda::matrix< dcomplex >, 1 >	read_spherical_to_dft_basis (std::string dft, std::vector< atomic_orbs > const &atomic_shells)
	Prepare the spherical Ylm to DFT orbital basis rotations. (internal)

spin_kind_e	read_spin_kind (auto const &filename)
	Setup spin_kind enum. (internal)

ibz_symmetry_ops	rotate_local_basis (nda::array< nda::matrix< dcomplex >, 2 > const &U, ibz_symmetry_ops const &x)
	Change basis.

one_body_elements_on_grid	rotate_local_basis (nda::array< nda::matrix< dcomplex >, 2 > const &U, one_body_elements_on_grid const &x)
	Rotates the local basis of the downfolding projector.

long	sigma_to_data_idx (spin_kind_e spin_kind, long sigma)

spectral_function_kw	spectral_function_on_high_symmetry_path (one_body_elements_on_grid const &obe, double mu, block2_gf< mesh::refreq, matrix_valued > const &Sigma_w, double broadening=0.01)
	Compute momentum-resolved spectral function A(k, ω) along high-symmetry path.

nda::matrix< dcomplex >	svd (const nda::matrix< dcomplex > &A)
	utility to flatten a nested vector (move to utils/ ?)

block_gf< imfreq, matrix_valued >	symmetrize_gf (block_gf< imfreq, matrix_valued > const &Gin, std::vector< std::vector< long > > degenerate_blocks)
	Symmetrize the blocks of a Green's function given a list of it's degenerate blocks.

Embedding factories functions
Factory functions to create the embedding class for different embedding scenarios. Typically, one will create the embedding from the local space.
embedding	make_embedding (local_space const &C_space, bool use_atom_equivalences=true)
	Make an embedding from the local space.

Local Green's function using a fixed k-grid
template<typename Mesh >
block2_gf< Mesh, matrix_valued >	gloc (one_body_elements_on_grid const &obe, double mu, block2_gf< Mesh, matrix_valued > const &Sigma_dynamic, nda::array< nda::matrix< dcomplex >, 2 > const &Sigma_static)
	compute G𝓒 local Green's function on Mesh(MxM)

template<typename Mesh >
block2_gf< Mesh, matrix_valued >	gloc (Mesh const &mesh, one_body_elements_on_grid const &obe, double mu)
	Compute the local Green's function without a self-energy.

OBE factories using a fixed grid
Factory functions to create one_body_elements_on_grid
std::pair< double, one_body_elements_on_grid >	one_body_elements_from_dft_converter (std::string const &filename, double threshold, bool diagonalize_hloc)
	Prepare one-body elements for a DMFT calculation.

one_body_elements_on_grid	one_body_elements_with_theta_projectors (std::string const &filename, one_body_elements_on_grid const &obe)
	Prepare one-body elements with the Θ projectors.

one_body_elements_on_grid	one_body_elements_on_high_symmetry_path (std::string const &filename, one_body_elements_on_grid const &obe)
	Prepare one-body elements along high-symmetry k-path.

Typedef Documentation

◆ block_gf_imfreq_t

using triqs::modest::block_gf_imfreq_t = typedef block_gf<imfreq, matrix_valued>

Definition at line 120 of file checkpoint.hpp.

◆ block_gf_imtime_t

using triqs::modest::block_gf_imtime_t = typedef block_gf<imtime, matrix_valued>

Definition at line 121 of file checkpoint.hpp.

◆ block_mat_t

using triqs::modest::block_mat_t = typedef std::vector<nda::matrix<dcomplex> >

Definition at line 122 of file checkpoint.hpp.

Enumeration Type Documentation

◆ DFTCode

enum class triqs::modest::DFTCode

strong

Enumerator
Wien2k
QuantumEspresso
VASP
Elk
W90
Hk

Definition at line 10 of file dft_code_specific.hpp.

◆ ReadMode

enum class triqs::modest::ReadMode

strong

Enumerate the different reading modes for the obe factory functions.

Enumerator
Correlated
ThetaProjectors
Bands

Definition at line 83 of file loaders.cpp.

◆ spin_kind_e

enum class triqs::modest::spin_kind_e

strong

Kind of σ index.

Enumerator
Polarized
NonPolarized
NonColinear

Definition at line 17 of file local_space.hpp.

Function Documentation

◆ density_nk()

double triqs::modest::density_nk	(	one_body_elements_on_grid const &	obe,
		double	mu,
		double	beta
	)

Compute number of particles n = ∑f(β(e(k)-μ))

Definition at line 29 of file density.cpp.

◆ density_nk_matrix_valued_impl()

double triqs::modest::density_nk_matrix_valued_impl	(	one_body_elements_on_grid const &	obe,
		double	mu,
		double	beta
	)

Definition at line 10 of file density.cpp.

◆ discover_symmetries()

std::pair< nda::array< std::vector< long >, 2 >, nda::array< nda::matrix< dcomplex >, 2 > > triqs::modest::discover_symmetries	(	nda::array< nda::matrix< dcomplex >, 2 > const &	Hloc0,
		std::vector< atomic_orbs > const &	atomic_shells,
		double	block_threshold,
		bool	diagonalize_hloc
	)

Find symmetries of the R = 0 component of a Hamiltonian to determine a GF block structure.

Disovers (approximate) irreducible symmetries for Green's function from the non-interacting part of the local Hamiltonian (H0 = ∑k P(k) Hνν' P†(k) ), which represents the block structure of the TRIQS Gf.

Discovers (approximate) irreducible symmetries for Green's function from the non-interacting part of the local Hamiltonian (H0 = ∑k P(k) Hνν' P†(k) ), which represents the block structure of the TRIQS Gf.

Parameters

Hloc0	the R = 0 part of the Hamiltonian as a vector of [n_atoms, n_sigma]
atomic_shells	the list of atomic shells used to index Hloc
block_threshold	the threshold of accuracy at which a symmetry is considered found
diagonalize_hloc	whether or not to diagonalize hloc

Returns: decomposition, U_rotation describing the block structure of GF based on Hloc

Definition at line 54 of file loaders.cpp.

◆ double_counting()

std::pair< nda::array< nda::matrix< double >, 2 >, nda::matrix< double > > triqs::modest::double_counting	(	nda::array< nda::matrix< dcomplex >, 2 > const &	density_matrix,
		double	U_int,
		double	J_hund,
		std::string const	method
	)

compute double counting correction for a dc_type (method) from the density matrix of a Green's function.

Parameters

density_matrix	the density matrix [orbital, spin] indices
U_int	Coulomb interaction parameter
J_hund	Hund's coupling interaction parameter
method	dc_formula (sFLL, cFLL, sAMF, cAMF, cHeld)

Returns: A pair of Σ_DC and E_DC

Definition at line 51 of file double_counting.cpp.

◆ double_counting_energy_dc()

nda::matrix< double > triqs::modest::double_counting_energy_dc	(	nda::array< nda::matrix< dcomplex >, 2 > const &	density_matrix,
		double	U_int,
		double	J_hund,
		std::string const	method
	)

Definition at line 128 of file double_counting.cpp.

◆ double_counting_sigma_dc()

nda::array< nda::matrix< double >, 2 > triqs::modest::double_counting_sigma_dc	(	nda::array< nda::matrix< dcomplex >, 2 > const &	density_matrix,
		double	U_int,
		double	J_hund,
		std::string const	method
	)

Definition at line 108 of file double_counting.cpp.

◆ fold() [1/2]

one_body_elements_tb triqs::modest::fold	(	lattice::superlattice const &	sl,
		one_body_elements_tb const &	obe
	)

Definition at line 145 of file obe_tb.cpp.

◆ fold() [2/2]

one_body_elements_tb triqs::modest::fold	(	superlattice const &	sl,
		one_body_elements_tb const &	obe
	)

Convert a tight binding Hamiltonian to its superlattice equivalent.

Parameters

sl	The superlattice object containing its lattice vectors and locations of cluster points.
obe	A one_body_elements object containing the tb_hamiltonian.

Returns: one_body_elements object based on the superlattice tight binding Hamiltonian.

◆ format_as()

auto triqs::modest::format_as ( embedding::imp_block_t const & p )

Definition at line 91 of file embedding.cpp.

◆ get_total_density()

std::pair< double, nda::vector< double > > triqs::modest::get_total_density ( nda::array< nda::matrix< dcomplex >, 2 > const & density_matrix )

Definition at line 90 of file double_counting.cpp.

◆ gloc() [1/4]

template block2_gf< dlr_imfreq, matrix_valued > triqs::modest::gloc	(	dlr_imfreq const &	mesh,
		one_body_elements_on_grid const &	obe,
		double	mu
	)

◆ gloc() [2/4]

template block2_gf< imfreq, matrix_valued > triqs::modest::gloc	(	imfreq const &	mesh,
		one_body_elements_on_grid const &	obe,
		double	mu
	)

◆ gloc() [3/4]

template block2_gf< dlr_imfreq, matrix_valued > triqs::modest::gloc	(	one_body_elements_on_grid const &	one_body,
		double	mu,
		block2_gf< dlr_imfreq, matrix_valued > const &	Sigma_dynamic,
		nda::array< nda::matrix< dcomplex >, 2 > const &	Sigma_static
	)

◆ gloc() [4/4]

template block2_gf< imfreq, matrix_valued > triqs::modest::gloc	(	one_body_elements_on_grid const &	one_body,
		double	mu,
		block2_gf< imfreq, matrix_valued > const &	Sigma_dynamic,
		nda::array< nda::matrix< dcomplex >, 2 > const &	Sigma_static
	)

◆ h5_read() [1/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		atomic_orbs &	shell
	)

Definition at line 65 of file h5.cpp.

◆ h5_read() [2/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		band_dispersion &	bd
	)

Definition at line 49 of file h5.cpp.

◆ h5_read() [3/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		downfolding_projector &	proj
	)

Definition at line 34 of file h5.cpp.

◆ h5_read() [4/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		embedding &	embed
	)

Definition at line 96 of file h5.cpp.

◆ h5_read() [5/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		initial_data &	data
	)

Definition at line 112 of file checkpoint.hpp.

◆ h5_read() [6/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		iteration_data &	data
	)

Definition at line 158 of file checkpoint.hpp.

◆ h5_read() [7/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		local_space &	ls
	)

Definition at line 81 of file h5.cpp.

◆ h5_read() [8/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		one_body_elements_on_grid &	x
	)

Definition at line 113 of file h5.cpp.

◆ h5_read() [9/9]

void triqs::modest::h5_read	(	h5::group	g,
		std::string const &	name,
		spin_kind_e &	spin_kind
	)

Definition at line 23 of file h5.cpp.

◆ h5_write() [1/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		atomic_orbs const &	shell
	)

Definition at line 72 of file h5.cpp.

◆ h5_write() [2/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		band_dispersion const &	bd
	)

Definition at line 56 of file h5.cpp.

◆ h5_write() [3/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		downfolding_projector const &	proj
	)

Definition at line 41 of file h5.cpp.

◆ h5_write() [4/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		embedding const &	embed
	)

Definition at line 104 of file h5.cpp.

◆ h5_write() [5/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		initial_data const &	data
	)

Definition at line 105 of file checkpoint.hpp.

◆ h5_write() [6/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		iteration_data const &	data
	)

Definition at line 146 of file checkpoint.hpp.

◆ h5_write() [7/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		local_space const &	ls
	)

Definition at line 88 of file h5.cpp.

◆ h5_write() [8/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		one_body_elements_on_grid const &	x
	)

Definition at line 120 of file h5.cpp.

◆ h5_write() [9/9]

void triqs::modest::h5_write	(	h5::group	g,
		std::string const &	name,
		spin_kind_e const &	spin_kind
	)

Definition at line 28 of file h5.cpp.

◆ Hloc()

nda::array< nda::matrix< dcomplex >, 2 > triqs::modest::Hloc	(	std::vector< tb_hamiltonian > const &	H_sigma,
		std::vector< atomic_orbs > const &	atomic_shells
	)

Compute Hloc = H(R=0) given n_sigma tight_binding Hamiltonians.

Helper function to calculate Hloc given a vector of H with length sigma (contained in Wannier OBE)

Parameters

H_sigma	a list of TB Hamiltonians of length n_sigma
atomic_shells	a list of atomic shells corresponding to the orbitals contained in the TB Hamiltonian

Returns: Hloc, formated with dimensions [alphsa,sigma] each containing (n_orbitals_atom, n_orbitals_atom)

Definition at line 64 of file obe_tb.cpp.

◆ hybridization() [1/4]

template block_gf< dlr_imfreq, matrix_valued > triqs::modest::hybridization	(	std::vector< nda::matrix< dcomplex > > const &	epsilon_levels,
		block_gf< dlr_imfreq, matrix_valued > const &	Gloc
	)

◆ hybridization() [2/4]

template block_gf< dlr_imfreq, matrix_valued > triqs::modest::hybridization	(	std::vector< nda::matrix< dcomplex > > const &	epsilon_levels,
		block_gf< dlr_imfreq, matrix_valued > const &	Gloc,
		block_gf< dlr_imfreq, matrix_valued > const &	Sigma_dynamic,
		std::vector< nda::matrix< dcomplex > > const &	Sigma_static
	)

◆ hybridization() [3/4]

template block_gf< imfreq, matrix_valued > triqs::modest::hybridization	(	std::vector< nda::matrix< dcomplex > > const &	epsilon_levels,
		block_gf< imfreq, matrix_valued > const &	Gloc
	)

◆ hybridization() [4/4]

template block_gf< imfreq, matrix_valued > triqs::modest::hybridization	(	std::vector< nda::matrix< dcomplex > > const &	epsilon_levels,
		block_gf< imfreq, matrix_valued > const &	Gloc,
		block_gf< imfreq, matrix_valued > const &	Sigma_dynamic,
		std::vector< nda::matrix< dcomplex > > const &	Sigma_static
	)

◆ INSTANTIATE() [1/3]

triqs::modest::INSTANTIATE ( dlr_imfreq )

◆ INSTANTIATE() [2/3]

triqs::modest::INSTANTIATE ( imfreq )

◆ INSTANTIATE() [3/3]

triqs::modest::INSTANTIATE ( refreq )

◆ lattice_gf()

constexpr auto triqs::modest::lattice_gf	(	auto const &	mesh,
		auto const &	obe,
		auto const &	Proj,
		auto const &	mu,
		auto const &	embedding_decomp,
		auto const &	Sigma_w,
		auto const &	broadening
	)

constexpr

Definition at line 10 of file postprocess.cpp.

◆ load_rotate_and_format_projectors()

nda::array< dcomplex, 4 > triqs::modest::load_rotate_and_format_projectors	(	std::string const &	filename,
		ReadMode	mode,
		std::vector< cmat_t > const &	rot_mats,
		std::vector< long > const &	atom_decomp
	)

Read projectors using ReadMode, rotate to local frame, and embed them in the M space. (internal)

Definition at line 114 of file loaders.cpp.

◆ make_embedding_impl()

embedding triqs::modest::make_embedding_impl	(	local_space const &	C_space,
		nda::array< std::vector< long >, 2 > const &	block_decomposition,
		std::optional< std::vector< long > > const &	atom_to_imp
	)

Definition at line 39 of file embedding.cpp.

◆ make_embedding_with_clusters()

std::pair< one_body_elements_on_grid, embedding > triqs::modest::make_embedding_with_clusters	(	one_body_elements_on_grid	obe,
		std::vector< std::vector< long > > const &	atom_partition
	)

inline

Definition at line 379 of file embedding.hpp.

◆ make_embedding_with_equivalences()

embedding triqs::modest::make_embedding_with_equivalences ( local_space const & C_space )

Definition at line 64 of file embedding.cpp.

◆ make_embedding_with_no_equivalences()

embedding triqs::modest::make_embedding_with_no_equivalences ( local_space const & C_space )

Definition at line 80 of file embedding.cpp.

◆ make_obe_from_tb()

C2PY_IGNORE one_body_elements_tb triqs::modest::make_obe_from_tb	(	std::vector< tb_hamiltonian >	H_sigma,
		spin_kind_e	spin_kind,
		std::vector< atomic_orbs >	atomic_shells
	)

Helper to contruct and return an OBE_tb object given a list of tb_Hamiltonians of length n_sigma.

Definition at line 126 of file obe_tb.cpp.

◆ one_body_elements_from_wannier90() [1/2]

one_body_elements_tb triqs::modest::one_body_elements_from_wannier90	(	std::string const &	wannier_file_path,
		spin_kind_e	spin_kind,
		std::vector< atomic_orbs >	atomic_shells
	)

Construct a obe_tb from Wannier90 in the case of a single spin index.

Parameters

wannier_file_path	string to Wannier90 files, including the prefix, as in "path/to/file/seedname" to specify a Wannier files named in the format "seedname_tb.dat"
spin_kind	spin type for this calculation
atomic_shells	list of atomic shells input by the user

Returns: One_body_elements object containing the Wannier90 tight binding Hamiltonian

Definition at line 23 of file obe_tb.cpp.

◆ one_body_elements_from_wannier90() [2/2]

one_body_elements_tb triqs::modest::one_body_elements_from_wannier90	(	std::string const &	wannier_file_path_up,
		std::string const &	wannier_file_path_dn,
		spin_kind_e	spin_kind,
		std::vector< atomic_orbs >	atomic_shells
	)

Construct a obe_tb from Wannier90 in the case with separate spin up/spin down channels.

Parameters

wannier_file_path_up	string to Wannier90 files, including the prefix, for the up spin channel, as in "path/to/file/seedname" to specify a Wannier files named in the format "seedname_tb.dat"
wannier_file_path_dn	string to Wannier90 files, including the prefix, for the down spin channel as in "path/to/file/seedname" to specify a Wannier files named in the format "seedname_tb.dat"
spin_kind	spin type for this calculation
atomic_shells	list of atomic shells input by the user

Returns: One_body_elements object containing the Wannier90 tight binding Hamiltonian

Definition at line 39 of file obe_tb.cpp.

◆ operator<<() [1/6]

std::ostream & triqs::modest::operator<<	(	std::ostream &	out,
		band_dispersion const &	x
	)

Definition at line 14 of file printing.cpp.

◆ operator<<() [2/6]

std::ostream & triqs::modest::operator<<	(	std::ostream &	out,
		downfolding_projector const &	x
	)

Definition at line 26 of file printing.cpp.

◆ operator<<() [3/6]

std::ostream & triqs::modest::operator<<	(	std::ostream &	out,
		embedding const &	E
	)

Definition at line 157 of file embedding.cpp.

◆ operator<<() [4/6]

std::ostream & triqs::modest::operator<<	(	std::ostream &	out,
		ibz_symmetry_ops const &	ibz
	)

Definition at line 63 of file printing.cpp.

◆ operator<<() [5/6]

std::ostream & triqs::modest::operator<<	(	std::ostream &	out,
		local_space const &	bd
	)

Definition at line 35 of file printing.cpp.

◆ operator<<() [6/6]

std::ostream & triqs::modest::operator<<	(	std::ostream &	out,
		one_body_elements_on_grid const &	obe
	)

Definition at line 73 of file printing.cpp.

◆ permute_local_space()

one_body_elements_on_grid triqs::modest::permute_local_space	(	std::vector< std::vector< long > > const &	atom_partition,
		one_body_elements_on_grid const &	obe
	)

Definition at line 50 of file downfolding.cpp.

◆ read_atomic_shells()

std::vector< atomic_orbs > triqs::modest::read_atomic_shells	(	auto const &	filename,
		ReadMode	mode
	)

Read atomic shells according to ReadMode. (internal)

Definition at line 179 of file loaders.cpp.

◆ read_bands_and_weights()

std::tuple< nda::array< dcomplex, 4 >, nda::matrix< long >, nda::array< double, 1 > > triqs::modest::read_bands_and_weights	(	std::string	filename,
		ReadMode	mode
	)

Read band dispersion and k-weights according to ReadMode. (internal)

Definition at line 155 of file loaders.cpp.

◆ read_ibz_symmetry_ops()

ibz_symmetry_ops triqs::modest::read_ibz_symmetry_ops	(	auto const &	filename,
		ReadMode	mode
	)

Construct the ibz_symmetry_ops according to ReadMode.

Definition at line 201 of file loaders.cpp.

◆ read_rotation_matrices()

std::vector< cmat_t > triqs::modest::read_rotation_matrices	(	std::string const &	filename,
		ReadMode	mode
	)

Read rotation matrices from hdf5. (internal)

Definition at line 91 of file loaders.cpp.

◆ read_spherical_to_dft_basis()

nda::array< nda::matrix< dcomplex >, 1 > triqs::modest::read_spherical_to_dft_basis	(	std::string	dft,
		std::vector< atomic_orbs > const &	atomic_shells
	)

Prepare the spherical Ylm to DFT orbital basis rotations. (internal)

Definition at line 191 of file loaders.cpp.

◆ read_spin_kind()

spin_kind_e triqs::modest::read_spin_kind ( auto const & filename )

Setup spin_kind enum. (internal)

Definition at line 171 of file loaders.cpp.

◆ rotate_local_basis() [1/2]

ibz_symmetry_ops triqs::modest::rotate_local_basis	(	nda::array< nda::matrix< dcomplex >, 2 > const &	U,
		ibz_symmetry_ops const &	x
	)

inline

Change basis.

Parameters

U	Rotations by block in atomic decomposition
x	ibz_symmetry_ops to rotate

Returns: A new symmetrizer operating in the rotated basis U^† U

Definition at line 96 of file ibz_symmetry_ops.hpp.

◆ rotate_local_basis() [2/2]

one_body_elements_on_grid triqs::modest::rotate_local_basis	(	nda::array< nda::matrix< dcomplex >, 2 > const &	U,
		one_body_elements_on_grid const &	x
	)

Rotates the local basis of the downfolding projector.

Definition at line 42 of file downfolding.cpp.

◆ sigma_to_data_idx()

long triqs::modest::sigma_to_data_idx	(	spin_kind_e	spin_kind,
		long	sigma
	)

inline

Definition at line 18 of file downfolding.hpp.

◆ svd()

nda::matrix< dcomplex > triqs::modest::svd ( const nda::matrix< dcomplex > & A )

utility to flatten a nested vector (move to utils/ ?)

free function for svd (FIXME: nda::linalg::svd) (see TRIQS/nda PR#103)

Definition at line 17 of file loaders.cpp.

Namespaces

Classes

Typedefs

Enumerations

Functions

Typedef Documentation

◆ block_gf_imfreq_t

◆ block_gf_imtime_t

◆ block_mat_t

Enumeration Type Documentation

◆ DFTCode

◆ ReadMode

◆ spin_kind_e

Function Documentation

◆ density_nk()

◆ density_nk_matrix_valued_impl()

◆ discover_symmetries()

◆ double_counting()

◆ double_counting_energy_dc()

◆ double_counting_sigma_dc()

◆ fold() [1/2]

◆ fold() [2/2]

◆ format_as()

◆ get_total_density()

◆ gloc() [1/4]

◆ gloc() [2/4]

◆ gloc() [3/4]

◆ gloc() [4/4]

◆ h5_read() [1/9]

◆ h5_read() [2/9]

◆ h5_read() [3/9]

◆ h5_read() [4/9]

◆ h5_read() [5/9]

◆ h5_read() [6/9]

◆ h5_read() [7/9]

◆ h5_read() [8/9]

◆ h5_read() [9/9]

◆ h5_write() [1/9]

◆ h5_write() [2/9]

◆ h5_write() [3/9]

◆ h5_write() [4/9]

◆ h5_write() [5/9]

◆ h5_write() [6/9]

◆ h5_write() [7/9]

◆ h5_write() [8/9]

◆ h5_write() [9/9]

◆ Hloc()

◆ hybridization() [1/4]

◆ hybridization() [2/4]

◆ hybridization() [3/4]

◆ hybridization() [4/4]

◆ INSTANTIATE() [1/3]

◆ INSTANTIATE() [2/3]

◆ INSTANTIATE() [3/3]

◆ lattice_gf()

◆ load_rotate_and_format_projectors()

◆ make_embedding_impl()

◆ make_embedding_with_clusters()

◆ make_embedding_with_equivalences()

◆ make_embedding_with_no_equivalences()

◆ make_obe_from_tb()

◆ one_body_elements_from_wannier90() [1/2]

◆ one_body_elements_from_wannier90() [2/2]

◆ operator<<() [1/6]

◆ operator<<() [2/6]

◆ operator<<() [3/6]

◆ operator<<() [4/6]

◆ operator<<() [5/6]

◆ operator<<() [6/6]

◆ permute_local_space()

◆ read_atomic_shells()

◆ read_bands_and_weights()

◆ read_ibz_symmetry_ops()

◆ read_rotation_matrices()

◆ read_spherical_to_dft_basis()

◆ read_spin_kind()

◆ rotate_local_basis() [1/2]

◆ rotate_local_basis() [2/2]

◆ sigma_to_data_idx()

◆ svd()