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psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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DF-LCCSD #99

Closed JonathonMisiewicz closed 4 years ago

JonathonMisiewicz commented 4 years ago

Description

The second to last one on my list for @loriab. What I found out only at the end was that Psi doesn't actually have a DF-LCCSD implementation. While Psi will not complain if you set cc_type to be DF and request lccsd, proc.py:run_cepa never actually checks cc_type before sending you to fnocc, so the computation proceeds using conventional integrals.

Accordingly, I test my reference implementation against the value I got when I constructed the DF integrals as four-index quantities and applied the tested conventional code. It's not an ideal test, but it'll do.

What are your new additions? Please provide a brief list.

Status

codecov-commenter commented 4 years ago

Codecov Report

Merging #99 into master will increase coverage by 1.71%. The diff coverage is 98.38%.

loriab commented 4 years ago

Yikes, I’ll fix that in psi. I didn’t fully realize before yesterday that fnocc cepa was conv only either. My rule of thumb was that fnocc does everything, so long as it’s an rhf energy.