One-body elements

Detailed Description

The one-body elements abstraction in ModEST.

Classes
class	triqs::modest::band_dispersion
	The one-body dispersion as a function of momentum. More...
class	triqs::modest::downfolding_projector
	The projector that downfolds the one-body dispersion (ν) onto local orbitals (m). More...
class	triqs::modest::ibz_symmetry_ops
	ibz symmetry operations More...
class	triqs::modest::local_space
	Describe the atomic orbitals within downfolded \(\mathcal{C}\) space. More...
struct	triqs::modest::one_body_elements_on_grid
	A one-body elements struct where all of the underlying data exists on a fixed momentum grid. More...

OBE factories using a fixed grid
Factory functions to create one_body_elements_on_grid
std::pair< double, one_body_elements_on_grid >	triqs::modest::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	triqs::modest::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	triqs::modest::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.

Function Documentation

one_body_elements_from_dft_converter()

std::pair< double, one_body_elements_on_grid > triqs::modest::one_body_elements_from_dft_converter	(	std::string const &	filename,
		double	threshold = 1.e-5,
		bool	diagonalize_hloc = false
	)

#include <triqs_modest/loaders.cpp>

Prepare one-body elements for a DMFT calculation.

Create a one-body elements object with orthonormalized projectors. Using the data from the "dft_input" group, the band_dispersion, local_space, downfolding_projector, and optional ibz_symmetry_ops are prepared to create a one-body elements object. This object is intended to be used in DMFT calculations.

Parameters

filename	Hdf5 file from dft_tools converter.
threshold	Off-diagonal threshold for discovery of symmetries.
diagonalize_hloc	Diagonalize the local non-interacting hamiltonian.

Returns

The total electron density and a one-body elements.

set up spin_type

set up atomic shells

disperion and k weights

rotation matrices in csc mode

read and rotate projectors

read symmetry ops

build a first version without symmetries

Definition at line 253 of file loaders.cpp.

one_body_elements_on_high_symmetry_path()

one_body_elements_on_grid triqs::modest::one_body_elements_on_high_symmetry_path	(	std::string const &	filename,
		one_body_elements_on_grid const &	obe
	)

#include <triqs_modest/loaders.cpp>

Prepare one-body elements along high-symmetry k-path.

Create a one-body elements object along specific k-grid.

Using the data from the "dft_bands_input" group, the band_disperion and downfolding_projector are prepared to create one-body elements object. This object is intended to be used for post-processing the momentum-resolved spectral function.

Parameters

filename	Hdf5 file from the dft_tools converter.
obe	One-body elements that was ued in the DMFT calculation.

Returns

One-body elements along high-symmetry k-path.

check for group and throw error

disperion and k weights

rotation matrices in csc mode

read and rotate projectors

construct one-body elements (ibz_symm_ops are needed so we drop)

rotate to the local basis that the self-energies will be defined in.

Definition at line 361 of file loaders.cpp.

one_body_elements_with_theta_projectors()

one_body_elements_on_grid triqs::modest::one_body_elements_with_theta_projectors	(	std::string const &	filename,
		one_body_elements_on_grid const &	obe
	)

#include <triqs_modest/loaders.cpp>

Prepare one-body elements with the Θ projectors.

Create a one-body elements object with the Θ projectors.

Using the data from the "dft_parproj_input" group, the local_space, downfolding_projectors, and optional ibz_symmetry_ops are prepared to create a one-body elements object. This object is intended to be used for post-processing the atom- and orbitally-resolved k-summed spectral functions.

Parameters

filename	Hdf5 file from DFTtools converter with dft_parproj_input group.
obe	One-body elements that was used in the DMFT calculation.

Returns

One-body elements using the Θ projectors.

all the atomic shells

The decomposition and rotations must be embedded from the C spcae to the W space

The local space expanded from C to W

rotation matrices using ThetaProjector mode

read and rotate projectors

create a new IBZ symmetrizer that spans all atoms instead of just the correlated atoms

Definition at line 328 of file loaders.cpp.