Fixes: BECs, Hubbard in SC, and cell #39
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The following fixes are done: * BECs were wrongly transposed with final indices [I,k,i]. The correct convention is [I,i,k], where: 1. I atomic index 2. i polarization index 3. k displacement index All the other tensors remains correct. * The single-crystal setup are now computed using the unitcell reference, not the primitive cell. This does not change the single-crystal results when computed using cartesian inputs with the previous convention. * Small bug fix for the supercell Hubbard calculation.
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The following fixes are done:
This was verified against Quantum ESPRESSO using r-BaTiO3 using PBEsol, and against results of Popov et al., npj Comp. Mat. (2020).