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BUG: Orbital symmetries are not accounted for when mapping IBZ -> FBZ#43

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Julpe merged 1 commit intomainfrom
OrbSymmetriesInKGrid
Mar 20, 2026
Merged

BUG: Orbital symmetries are not accounted for when mapping IBZ -> FBZ#43
Julpe merged 1 commit intomainfrom
OrbSymmetriesInKGrid

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@Julpe Julpe commented Mar 12, 2026

Currently there is a bug in the code where the orbital permutations are not taken into account when mapping from the IBZ to the FBZ when mirror symmetries (e.g. x-y-sym) have been added to the lattice symmetries. This is a bug. However, the code works fine if one only uses inversion symmetries. This is hence not critical but still remains important to fix as for cubic symmetries one could save up to a factor of 6 in memory and computation time (outside of the SDE).
This will have to be done in the "map_to_full_bz" method, where each orbital index of the quantities also need to be rotated when mapping IBZ -> FBZ.
The user will have to manually enter the orbital basis (e.g. "t2g") in a setting, so we know which orbital symmetries are needed and applicable. We will try to implement t2g first and then also "eg".

If you have any suggestion of how to fix this, please take a look at #44.

@Julpe Julpe force-pushed the OrbSymmetriesInKGrid branch 3 times, most recently from bf07ccf to 0e8709a Compare March 16, 2026 11:17
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codecov Bot commented Mar 16, 2026

Codecov Report

❌ Patch coverage is 87.68473% with 25 lines in your changes missing coverage. Please review.

Files with missing lines Patch % Lines
moldga/n_point_base.py 78.72% 10 Missing ⚠️
moldga/brillouin_zone.py 93.45% 7 Missing ⚠️
moldga/eliashberg_solver.py 72.72% 3 Missing ⚠️
moldga/nonlocal_sde.py 80.00% 2 Missing ⚠️
moldga/gap_function.py 66.66% 1 Missing ⚠️
moldga/greens_function.py 66.66% 1 Missing ⚠️
moldga/self_energy.py 66.66% 1 Missing ⚠️

📢 Thoughts on this report? Let us know!

@Julpe Julpe force-pushed the OrbSymmetriesInKGrid branch from 8998f1d to 6a958aa Compare March 16, 2026 11:23
@Julpe Julpe self-assigned this Mar 16, 2026
@Julpe Julpe added the bug Something isn't working label Mar 16, 2026
@Julpe Julpe force-pushed the OrbSymmetriesInKGrid branch 12 times, most recently from 92372ad to 7263f58 Compare March 18, 2026 15:56
…oducing orbital permutations when applying mirror symmetries
@Julpe Julpe force-pushed the OrbSymmetriesInKGrid branch from 6713a98 to e073909 Compare March 20, 2026 14:32
@Julpe Julpe merged commit 5fcbccb into main Mar 20, 2026
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@Julpe Julpe deleted the OrbSymmetriesInKGrid branch March 20, 2026 14:54
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