TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
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Bugfixes in blockstructure.py in case of n_corr_shells != n_inequiv_shells #176

Closed hschnait closed 3 years ago

hschnait commented 3 years ago

In the case of SK.n_corr_shells != SK.n_inequiv_shells the BlockStructure-function pick_gf_struct_sumk was not working properly.

pick_gf_struct_sumk expected a list of length n_corr_shells (correct would be n_inequiv_shells), which it - after some transformations - gave to pick_gf_struct_solver to do the mapping. pick_gf_struct_solver didn't check the correct length of the input at all (which would have caught the error) and then just used the first n_iequiv_shells entries to do the mapping, leading to unexpected behaviour.