I have been testing the limits and for 10000 orbitals numpy needs to allocate 23GiB, which is too much for my RAM, and it fails.
It then throws a numpy.core._exceptions._ArrayMemoryError, which a user might not understand how to solve. Here we raise a clearer error for the user that is trying to compute the density.
It takes veeery long to compute such a system with the direct method, but at least it can be computed.
I have been testing the limits and for 10000 orbitals numpy needs to allocate 23GiB, which is too much for my RAM, and it fails.
It then throws a
numpy.core._exceptions._ArrayMemoryError, which a user might not understand how to solve. Here we raise a clearer error for the user that is trying to compute the density.It takes veeery long to compute such a system with the direct method, but at least it can be computed.