#42 SCF: direct SCF or SCF with cached ERI?

[Wirawan Purwanto]

Hi,

Does the SCF module (CLHF, etc) always recompute ERIs (direct SCF), or does it cache the ERIs? The program would not echo anything in regard to this. But the comparison between this program and nwchem seems to suggest that a direct SCF is happening on me (because the SCF cycles took quite long). I use tiny molecules in my tests, such as NH3 with basically cc-pVDZ basis, etc. I scoured the documentation and/or source code, there was no clue on this. I have been using CINTS for the integral generator. My examination of the cints module in mpqc, it seems like the integrals haven't been cached. Is this correct?

Wirawan