Draft: Implementation of orbital-resolved DFT+U
Outlined in Macke et al., arXiv:2312.13580 (2023) and recently presented in the QE developers meeting.
Features:
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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
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Compute forces and stresses in orbital-resolved DFT+U with no limitations (using existing implementations)
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Apply perturbations to the eigenstates in order to compute orbital-resolved Hubbard U parameters from first principles
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Use the (recently introduced) HUBBARD card to provide the necessary input data for orbital-resolved DFT+U calculations in a user-friendly way
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Updated documentation and two new examples (15 and 16)
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Also implements orbital-resolved non-collinear DFT+U