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robparrish / lightspeed-defunct

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Integral Derivatives #6

Open robparrish opened 9 years ago

robparrish commented 9 years ago

We need to port all integral derivatives and integral Hessians, and document in each integral computer how the integrals are returned in each buffer. Also, I am a fan of having several compute pair routines for the very difficult PotentialInt2C - e.g., one for moving the shells in the bra, the other for moving the nuclei in the ket. This will allow for good QM/MM support. This object could/should also be extended to do the ESP and electric field integrals.

jturney commented 9 years ago

Started working on integral derivatives last night.

jturney commented 9 years ago

Untested overlap derivatives were committed in b392b4bc8961dff57437f179a933e6c92a2b4f3d.