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HyQD / coupled-cluster

Upstream coupled cluster code
MIT License
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Rcc2 missing terms in l1 equation #86

Closed haakoek closed 2 years ago

haakoek commented 2 years ago

This pull request adds the missing terms to the lambda singles equation. In addition, a cc2-b option is added.

Schoyen commented 2 years ago

Can you check the test of TDRCC2 now, @haakoek? And see if this solution (i.e., the add_h_0=False in test_tdrcc2 does the same thing as what you wanted).

haakoek commented 2 years ago

Is there still something that holds the matrix elements of the interaction/perturbation operator only?

haakoek commented 2 years ago

Yes it is, I see it now.

Schoyen commented 2 years ago

Do you want to fix the tests before merging this pull request, @haakoek? Or is this something to be done on a separate pull?

haakoek commented 2 years ago

I think the tests as they stand are somewhat broken. I can device new tests, but, preferably on a new pull.

Schoyen commented 2 years ago

So, merge with failing tests then?

haakoek commented 2 years ago

Yes. However, an immediate issue should be opened demanding new tests to be devised.