Input should be the AO density matrix and the AOs on the grid. The output is a rank 3 tensor that is "number of grid points" by "number of AOs" by "number of AOs".
I would just code up "X alpha" or the Slater functional (see if either is in GauXC so you can compute the correct answer).
Input should be the AO density matrix and the AOs on the grid. The output is a rank 3 tensor that is "number of grid points" by "number of AOs" by "number of AOs".
I would just code up "X alpha" or the Slater functional (see if either is in GauXC so you can compute the correct answer).