Adds the cpp version of getJK_np

MolSSI-Education / QM_2017_SSS_Team3

BSD 3-Clause "New" or "Revised" License

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Adds the cpp version of getJK_np #72

Closed hongzhouye closed 7 years ago

hongzhouye commented 7 years ago

I made jk a module and added it to scf_utils.py. The algorithm I used is an optimized version of what's been used in Team 7's code. The speed up over np.einsum on cc-pVQZ basis set for water is 190ms / 140ms ~ 1.3 times.