Reuse the JK object from SCF into FISAPT #3271
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andyj10224
approved these changes
Feb 7, 2025
JonathonMisiewicz
approved these changes
Mar 5, 2025
loriab
approved these changes
May 15, 2025
Co-authored-by: Lori A. Burns <lori.burns@gmail.com>
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Description
This PR makes it possible to pass a jk object from the initial HF calculation into FISAPT to avoid re-computing 3-index DF integrals. This is inspired by PR#3256 by @Awallace3 and originates from the same discussion with @cdsgroup, but it is orthogonal - can work with or without the other PR.
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fisapt_compute_energy().Checklist
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