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

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Closed mtaillefumier closed 8 months ago

mtaillefumier commented 8 months ago

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 commented 8 months ago

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

toxa81 commented 8 months ago

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