Skip to content

clean up of lattice library, added timers and more checks

Tobias Müller requested to merge lattice_facelift into main

Created by: dominikkiese

I cleaned up the documentation of the lattice library and added a check to guarantee that uc.basis[1] is at the origin when loading the unitcell. Furthermore, I added the function get_lattice_timers which allows to time the lattice building and reduction process. Since the lattice part of the code has not yet been optimized in any way this well help us testing optimizations and detecting possible performance degradations. For example on my computer I get

julia> get_lattice_timers()

 ────────────────────────────────────────────────────────────────────────────
                                     Time                   Allocations      
                             ──────────────────────   ───────────────────────
      Tot / % measured:           36.0s / 100%            74.9GiB / 100%     

 Section             ncalls     time   %tot     avg     alloc   %tot      avg
 ────────────────────────────────────────────────────────────────────────────
 => fcc                   1    29.7s  82.6%   29.7s   61.5GiB  82.0%  61.5GiB
   -> reduce              1    29.6s  82.2%   29.6s   61.3GiB  81.8%  61.3GiB
   -> build               1    150ms  0.42%   150ms    150MiB  0.20%   150MiB
 => pyrochlore            1    3.77s  10.5%   3.77s   7.69GiB  10.3%  7.69GiB
   -> reduce              1    3.72s  10.3%   3.72s   7.65GiB  10.2%  7.65GiB
   -> build               1   52.7ms  0.15%  52.7ms   37.3MiB  0.05%  37.3MiB
 => cubic                 1    1.98s  5.49%   1.98s   4.30GiB  5.74%  4.30GiB
   -> reduce              1    1.97s  5.46%   1.97s   4.28GiB  5.71%  4.28GiB
   -> build               1   11.4ms  0.03%  11.4ms   25.2MiB  0.03%  25.2MiB
 => diamond               1    458ms  1.27%   458ms   1.10GiB  1.46%  1.10GiB
   -> reduce              1    367ms  1.02%   367ms   1.09GiB  1.45%  1.09GiB
   -> build               1   91.0ms  0.25%  91.0ms   10.1MiB  0.01%  10.1MiB
 => hyperhoneycomb        1   34.8ms  0.10%  34.8ms    242MiB  0.32%   242MiB
   -> reduce              1   33.1ms  0.09%  33.1ms    238MiB  0.31%   238MiB
   -> build               1   1.70ms  0.00%  1.70ms   3.52MiB  0.00%  3.52MiB
 => kagome                1   13.6ms  0.04%  13.6ms   72.1MiB  0.09%  72.1MiB
   -> reduce              1   12.8ms  0.04%  12.8ms   70.4MiB  0.09%  70.4MiB
   -> build               1    807μs  0.00%   807μs   1.65MiB  0.00%  1.65MiB
 => square                1   13.2ms  0.04%  13.2ms   50.4MiB  0.07%  50.4MiB
   -> reduce              1   12.5ms  0.03%  12.5ms   49.1MiB  0.06%  49.1MiB
   -> build               1    635μs  0.00%   635μs   1.32MiB  0.00%  1.32MiB
 => honeycomb             1   4.41ms  0.01%  4.41ms   22.5MiB  0.03%  22.5MiB
   -> reduce              1   4.04ms  0.01%  4.04ms   21.7MiB  0.03%  21.7MiB
   -> build               1    368μs  0.00%   368μs    775KiB  0.00%   775KiB
 ────────────────────────────────────────────────────────────────────────────

Merge request reports