Skip to content

Conversation

@jonasleitner
Copy link
Contributor

For ISR(3), the 2-particle ground-to-excited-state TDM, ADC(4), etc. the second-order MP triples t-amplitudes are needed.

In this PR I enabled 5 and 6 dimensional libadcc.Tensor and instantiated the corresponding tensor operations.
I added (anti-) symmetrisation for index triples and added a make_symmetry_triples factory which will probably be required for a future ADC(4) implementation.
Note that 5 dimensional tensors are not fully supported yet, because I did not add make_sym_bispace_aux<5>.

I also implemented the second-order MP triples as minimal use case to test the implementation.
For this purpose I regenerated the adcc and adcman MP reference data to include the tt2 amplitudes.

@jonasleitner
Copy link
Contributor Author

As far as I see, the test coverage decreases mostly, because the newly added tensor operations for 5- and 6-dimensional tensors are not used currently... because there is nothing implemented that uses the triples 😅
Meaning the coverage should automatically increase again once we have equations that use them?
So I guess it should be fine for now?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants