SumkDFTTools.analyse_block_structure_from_gf(G, threshold=1e-05, include_shells=None, analyse_deg_shells=True)

Determines the block structure of local Green’s functions by analysing the structure of the corresponding non-interacting Green’s function. The resulting block structures for correlated shells are stored in the SumkDFT.block_structure attribute.

This is a safer alternative to analyse_block_structure, because the full non-interacting Green’s function is taken into account and not just the density matrix and Hloc.

Glist of BlockGf of GfImFreq, GfImTime, GfReFreq or GfReTime

the non-interacting Green’s function for each inequivalent correlated shell

thresholdreal, optional

If the difference between matrix 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.


Whether to call the analyse_deg_shells function after having finished the block structure analysis

Glist of BlockGf of GfImFreq or GfImTime

the Green’s function transformed into the new block structure