triqs_dft_tools.sumk_dft_tools.SumkDFTTools.analyse_block_structure

SumkDFTTools.analyse_block_structure(threshold=1e-05, include_shells=None, dm=None, hloc=None)

Determines the block structure of local Green’s functions by analysing the structure of the corresponding density matrices and the local Hamiltonian. The resulting block structures for correlated shells are stored in the SumkDFT.block_structure attribute.

Parameters:

thresholdreal, optional

If the difference between density matrix / hloc elements is below threshold, they are considered to be equal.

include_shellslist of integers, optional

List of inequivalent shells to be analysed. If include_shells is not provided all inequivalent shells will be analysed.

dmlist of dict, optional

List of density matrices from which block stuctures are to be analysed. Each density matrix is a dict {block names: 2d numpy arrays} for each correlated shell. If not provided, dm will be calculated from the DFT Hamiltonian by a simple-point BZ integration.

hloclist of dict, optional

List of local Hamiltonian matrices from which block stuctures are to be analysed Each Hamiltonian is a dict {block names: 2d numpy arrays} for each inequivalent shell. If not provided, it will be calculated using eff_atomic_levels.