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Draft: Implementation of orbital-resolved DFT+U

MackeEric requested to merge MackeEric/q-e:orbital-resolved-U-NC into develop

Outlined in Macke et al., J. Chem. Theory Comput. (2024), available at https://doi.org/10.1021/acs.jctc.3c01403 and recently presented in the QE developers meeting.

Features:

  • Perform orbital-resolved DFT+U calculations in which a Hubbard U is applied only to certain, pre-selected eigenstates of the orbital occupancy matrix of a given nl-subshell

  • Compute forces and stresses in orbital-resolved DFT+U with no limitations (using existing implementations)

  • Apply perturbations to the eigenstates in order to compute orbital-resolved Hubbard U parameters from first principles

  • Use the (recently introduced) HUBBARD card to provide the necessary input data for orbital-resolved DFT+U calculations in a user-friendly way

  • Updated documentation and two new examples (15 and 16)

  • Also implements orbital-resolved non-collinear DFT+U

Edited by MackeEric

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