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[hubbard] Use enum type to set up the method for generating the hubbard subspace #928

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merged 2 commits into from
Nov 22, 2023
Merged

[hubbard] Use enum type to set up the method for generating the hubbard subspace #928

merged 2 commits into from
Nov 22, 2023

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mtaillefumier
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content of the PR

  • regroups three different input parameters controlling how the hubbard subspace is generated in to one parameter only. The API already offers this to some extend.
  • Adding atomic orbitals for the hubbard subspace through the Fortran interface assumes that the atomic type is fully initialized which is not the case when the potential information are stored in external files.

@mtaillefumier mtaillefumier requested a review from toxa81 November 22, 2023 10:24
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We may need a new version of sirius before I can open a PR on cp2k side of things

toxa81
toxa81 requested changes Nov 22, 2023
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DOC.md needs to be removed, otherwise it's fine

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toxa81 commented Nov 22, 2023

We may need a new version of sirius before I can open a PR on cp2k side of things

I fully agree, we are ready to tag 7.5

@toxa81 toxa81 merged commit 8166bae into develop Nov 22, 2023
@toxa81 toxa81 deleted the hub_sub branch January 4, 2024 15:14
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@mtaillefumier @toxa81