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Bug: unable to parallelize over intersite atoms #28

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bastonero opened this issue Jul 29, 2022 · 2 comments
Closed

Bug: unable to parallelize over intersite atoms #28

bastonero opened this issue Jul 29, 2022 · 2 comments

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@bastonero
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Parallelization over inter-site atoms is not working properly.
Only on-site (i.e. using only U) is working.

@bastonero
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Where is the problem:

  • If you run with the hp.x code a determine_num_pert_only calculation, the output between U and U+V is different
  • only U produces NO files, meaning all the info is in aiida.out
  • U+V produces also the aiida.Hubbard_parameters.dat, where usually the Chi matrices are stored at the end of a complete run
  • this makes the HPParser to except, since it does not find the matrices in the dat file. It raises a ValueError in the parse_hubbard_content.

To understand better, questions:

  • why don't we parse the matrices in the out/HP directory only?
  • do we parse them there too?

@bastonero bastonero self-assigned this Dec 2, 2022
@bastonero bastonero added this to the v0.1.0 milestone Dec 2, 2022
@bastonero bastonero pinned this issue Dec 2, 2022
@bastonero bastonero unpinned this issue Dec 2, 2022
@bastonero
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Fixed in #32

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