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Published 20 hours ago • verified publisher icon cp2k

Lapack dependency

Open hfp opened this issue 5 years ago • 5 comments

It appears there is no code relying on __SCALAPACK, and I wonder if https://github.com/cp2k/dbcsr/blob/develop/CMakeLists.txt#L55 should be dropped. Which LAPACK functions are needed/anticipated to be used?

hfp avatar Nov 10 '19 14:11 hfp

Answered. Confusion about (Sca)LAPACK. Issue originated with library mix that had no lapack but was rather BLAS-only.

hfp avatar Nov 10 '19 19:11 hfp

We have some lapack dependencies in utils/dbcsr_blas_operations.F, which are used for testings (generation of random matrices). Probably we can refactor and remove the dependency...

alazzaro avatar Nov 10 '19 20:11 alazzaro

not only generation. Also multiplication, I use eigensolver of lapack to test Arnoldi in LA branch

dithillobothrium avatar Nov 10 '19 20:11 dithillobothrium

Thank you!

hfp avatar Nov 11 '19 08:11 hfp

I'm reopening this issue. Ideally, we need LAPACK only for the testing, the library itself doesn't need this dependency.

alazzaro avatar Nov 11 '19 10:11 alazzaro