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Support 1x1 matrices in the eigensolver? #984

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RMeli opened this issue Sep 14, 2023 · 0 comments
Open

Support 1x1 matrices in the eigensolver? #984

RMeli opened this issue Sep 14, 2023 · 0 comments
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Priority:Low team:question Further information is requested TODO:Task Type:New Feature New feature or request

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@RMeli
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RMeli commented Sep 14, 2023

When running regression tests with CP2K, there were some tests failing because the eigenproblem is of size $1 \times 1$, which is not supported by reduction_to_band:

[ERROR] /home/rmeli/git/DLA-Future/include/dlaf/eigensolver/reduction_to_band.h:113 : dlaf::matrix::Matrix<T, dlaf::Device::CPU> dlaf::eigensolver::internal::reduction_to_band(dlaf::comm::CommunicatorGrid, dlaf::matrix::Matrix<T, D>&, dlaf::SizeType) [with dlaf::Backend B = dlaf::Backend::MC; dlaf::Device D = dlaf::Device::CPU; T = double; dlaf::SizeType = long int]
band_size >= 2
1

Should we support $1 \times 1$ matrices?


This issue has been circumvented in CP2K by introducing a DLAF_NEIGVEC_MIN parameter (similarly to what it is done with ELPA), allowing to control from which matrix size to use DLA-Future's eigensolver. This is also useful to give the user control on when to use DLA-Future and when to fallback to ScaLAPACK based on the matrix size. Setting DLAF_NEIGVEC_MIN=2 (and using #980), all tests but one pass (this one test also fails with ScaLAPACK).

@RMeli RMeli added team:question Further information is requested Priority:Low labels Sep 14, 2023
@RMeli RMeli added this to the Eigensolver in CP2K/Sirius milestone Sep 14, 2023
@msimberg msimberg added Type:Bug Something isn't working TODO:Task Category:CI not planned Feature currently outside of the roadmap that might be considered in the future and removed team:question Further information is requested labels Sep 27, 2023
@msimberg msimberg moved this to Todo in DLA-F Planning Sep 27, 2023
@msimberg msimberg added Type:New Feature New feature or request and removed Type:Bug Something isn't working Category:CI not planned Feature currently outside of the roadmap that might be considered in the future labels Sep 27, 2023
@RMeli RMeli added the team:question Further information is requested label Sep 28, 2023
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Labels
Priority:Low team:question Further information is requested TODO:Task Type:New Feature New feature or request
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