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TRIQS / dft_tools

Interface to DFT codes
https://triqs.github.io/dft_tools
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elk interface bug fixes #198

Closed AlynJ closed 2 years ago

AlynJ commented 2 years ago

Hi Alex,

Here are the fixes to the Elk-TRIQS interface. The bug appeared in creating the symmetry matrices which affected the calculations of low symmetry systems with multiple equivalent atoms (previous systems I've tested did not have this issue). I'm currently unable to compile this unstable branch as it requires recent compilers which my clusters do not have. However, I've tested these fixes with my older DFT_tools (3.0.1) unstable branch and I believe that any potential issue in this pull request would be picked up in the interface test (in which the elk_convert.ref.h5 file has been updated).

All the best, Alyn

the-hampel commented 2 years ago

Thank you Alyn for the fix! I will merge them into unstable now. The tests look good!