Wannier90Converter abort in case of incorrectly mapped shells

TRIQS / dft_tools

Interface to DFT codes

https://triqs.github.io/dft_tools

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Wannier90Converter abort in case of incorrectly mapped shells #191

Closed phibeck closed 2 years ago

phibeck commented 2 years ago

This fix in the Wannier90Converter makes the function find_rot_mat safer to use in case there are errors in finding the correct mapping. The converter will now abort if the agreement in mapping is below a user-definable threshold.