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This PR handles the previous problems that the sparse grid had when reducing orbital products because of a mismatch in
nsc
between the orbital values and weights (e.g. DM). This resulted in trying to access arrays outside of their memory. This PR:nsc
of the sparse grid.nsc
of the matrix to the sparse grid one.nsc
of the geometry. This is done by an extratruncate_with_nsc
argument inGeometry._orbital_values
.nsc
in sparse grid tests so that it works.pre-compute
as the default method for density computation, since it is 100x faster (note: I think thedirect
method could be optimized to be a bit faster).