The "legacy" code used/uses the shape (multipole moments, shellsa, shellsb) for the multipole integrals. This should be changed to (shellsa, shellsb, multipole moments). Right now backend_numba_multipoles.py already supports that, but for compatibility reasons the integrals are resorted into (multipole moments, shellsa, shellsb).
The "legacy" code used/uses the shape (multipole moments, shellsa, shellsb) for the multipole integrals. This should be changed to (shellsa, shellsb, multipole moments). Right now
backend_numba_multipoles.pyalready supports that, but for compatibility reasons the integrals are resorted into (multipole moments, shellsa, shellsb).