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cp2k / dbcsr

DBCSR: Distributed Block Compressed Sparse Row matrix library
https://cp2k.github.io/dbcsr/
GNU General Public License v2.0
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Lapack dependency #252

Open hfp opened 5 years ago

hfp commented 5 years ago

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 commented 5 years ago

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

alazzaro commented 5 years ago

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...

dithillobothrium commented 5 years ago

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

hfp commented 5 years ago

Thank you!

alazzaro commented 5 years ago

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