Patrick Seewald

The Fortran bindings are generated in Libint and are only valid for a specific configuration of Libint, so we better rely on Libint's Fortran bindings. Yes I agree that package...

> Fedora has libint2-2.1.0. I've [asked](https://bugzilla.redhat.com/show_bug.cgi?id=1728161) the maintainer to include the Fortran bindings. What is the minimum version required by cp2k these days? 2.6.0-beta.5 is out - can we update...

@hfp Thanks a lot for testing and for reporting these findings. I'll fix these issues for the next libint release.

@hfp referring to the above mentioned issues, these are specific to the deprecated Makefile, and should not occur with the new CMake build.

This would indeed facilitate the use of DBCSR tensors but there are a few things to consider: 1) Not all tensor operations that can be expressed with Einstein notation are...

The best way to reduce memory allocation per MPI rank is to use 1 OpenMP thread per rank which should also give best performance. Then you should choose a large...

yes as DBCSR matrices tensors are held in core memory. The compress/decompress subroutines were adapted from our Hartree-Fock code and are not part of DBCSR. I think there is a...

> But is there a difference if I don't reorder them prior to contraction? If performance matters, you should do the reordering yourself. I decided to leave it up to...

> I only asked myself whether there will be a (big) hit in performance if I use a vector of tensors, without calling the batched_contract subroutines, compared to using the...

> Right now the feature of batched contraction is experimental and a bit confusing since it's not easy to understand when to call `dbcsr_t_batched_contract_init` and `dbcsr_t_batched_contract_finalize`. I'll improve this towards...