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Sparsity of Hamiltonian and overlap matrices

lbasurto's picture
Submitted by lbasurto on Mon, 12/16/2013 - 17:44

We are currently running tests to implement Scalapack, and are jotting down the percentage of zeros in the test system (a zero is considered when its < 1e-8), the test system is Sc3N@C80-Phtalocyanine.
For the Hamiltonian matrix: out of 11,117,970 upper triangular elements, 5,009,259 correspond to zeros (45%)
For the overlap matrix 5,384,683 are zeros (48%)