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Quick return with identity Houseolder transformation if there are no off-band elements to annihilate #980
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Current CI failures should be fixed by #983. |
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Issue reproduced in CI. |
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… no off-band elements to annihilate (#980)
msimberg
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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
Priority:Low
Priority:High
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TODO:Task
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Feature currently outside of the roadmap that might be considered in the future
Priority:Low
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Sep 27, 2023
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If the input matrix is banded and has a band size smaller than the target band size for the reduction,
nan
s are produced due to a division by zero when definingtau
:DLA-Future/include/dlaf/eigensolver/reduction_to_band/impl.h
Lines 102 to 105 in 1fd315b
This PR introduces an early termination when
x0_and_squares[1] == 0
by returningtau = 0
, thus circumventing the problem. Fix #974. Thanks @albestro for the help in identifying the issue.With this PR, the situation in CP2K is the following (using the DLA-Future eigensolver for every matrix of size
2x2
or higher):All regression tests still returning
nan
s (see #974) pass. Of the two remaining tests one has been fixed in CP2K (missing DLAF/pika initialization when using CP2K as a library), while the other one also fails with ScaLAPACK.