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TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
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Bugfix in block_structure.py for multi-shell-systems #171

Closed hschnait closed 3 years ago

hschnait commented 3 years ago

In the case that one has multiple shells with different number of orbitals (e.g. p-d-systems) the old code crashed when converting GFs from the second shell as matrix dimensions were not fitting (the tmp matrix was always created for the first shell).

the-hampel commented 3 years ago

Hi @hschnait, thank you for the PR! Indeed I was searching desperately how to fix this last Friday with a colleague who discovered the issue. Somehow we could not determine where in the block_structure.py the problem was. I will merge it. Thanks for correcting this.