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MolSSI-Education / QM_2017_SSS_Team11

BSD 3-Clause "New" or "Revised" License
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Implement JK algorithms #28

Closed rdcunha closed 7 years ago

rdcunha commented 7 years ago

JK algorithm implemented and fixed up. Build passing.

bgpeyton commented 7 years ago

Fix hard-coded basis in aux basis function (line ~12 or so)

dgasmith commented 7 years ago

BTW, no need for transpose here. This,

xi1 = np.einsum("qms,ps->qmp", Pls, Cocc.T)

is equivalent to,

xi1 = np.einsum("qms,sp->qmp", Pls, Cocc)
bgpeyton commented 7 years ago

Hard-coded basis and unneeded transpose fixed.