Potential Integral Speed

robparrish / lightspeed-defunct

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Potential Integral Speed #5

Open robparrish opened 9 years ago

robparrish commented 9 years ago

For some reason, we need hundreds of terms in the Boys function for PotentialInt2C. This may be why PSI4's potential integrals are so slow too. Overall, the Boys function computers for all Coulomb-type integrals should be standardized.

robparrish commented 9 years ago

Still worth looking into why there are so many double factorials, but, with threading/screening, the S/T/V matrices take 53 seconds wall on a 4-core box for 4152 nbf/186 natom (1f0r/cc-pVTZ).