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Refactoring DFT+U with basis from states

Nicolas Tancogne-Dejean requested to merge multiorbset_basisfromstates into main

Description

Refactor the code to be able to add a Hubbard correction on more than one set of state, for the case of a basis constructed from states (DFTUBasisFromStates).

The code now puts the (Wannier) states on a submesh after finding the center, defined from the center of mass of the orbitals. This allows to use the same code path as for orbitals defined from atomic pseudo-wavefunctions and make the code logic simpler.

News snippet

Allows to construct more than one localized subspace from states (DFTUBasisFromStates), for DFT+U calculations.

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean

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