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Sternheimer BSE (1. Version with W matrix given)#4445

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oschuett merged 1 commit intocp2k:masterfrom
annahehn:bse_dev
Oct 2, 2025
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Sternheimer BSE (1. Version with W matrix given)#4445
oschuett merged 1 commit intocp2k:masterfrom
annahehn:bse_dev

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@annahehn annahehn force-pushed the bse_dev branch 3 times, most recently from a5f7f8a to dc7bf88 Compare September 19, 2025 13:35
@annahehn annahehn force-pushed the bse_dev branch 3 times, most recently from 1a46888 to a878c74 Compare September 26, 2025 12:47
@@ -0,0 +1,7 @@
# runs are executed in the same order as in this file
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Please add this new test directory to the TEST_DIRS file.

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Yes, I forgot, thank you Ole!

@annahehn annahehn force-pushed the bse_dev branch 11 times, most recently from d47505e to 005c906 Compare September 28, 2025 05:32
@oschuett oschuett merged commit fdff660 into cp2k:master Oct 2, 2025
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hfp commented Oct 2, 2025

It's hard to see at the moment (all red Dashboard), but I think this is related to the PR like Out-Of-Bounds accesses (OOBs):

At line 299 of file /opt/cp2k/src/qs_tddfpt2_bse_utils.F
Fortran runtime error: Index '12' of dimension 1 of array 'csvirt%local_data' above upper bound of 11
At line 298 of file /opt/cp2k/src/qs_tddfpt2_bse_utils.F
Fortran runtime error: Index '9' of dimension 1 of array 'wxvirtao%local_data' above upper bound of 8

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oschuett commented Oct 6, 2025

@annahehn, could you please take a look at the failing regtest-tddfpt-bse/H2O.inp test.

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hfp commented Oct 22, 2025

The code somehow seems to mess up global/local indexes/bounds to some extent (this is only a very high-level first look). Perhaps it was not tested thoroughly with PSMP.

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oschuett commented Oct 22, 2025

Yes, there a few places where %local_data is being accessed, which is always error prone. Ideally, high-level routines from the fm package would be called instead.

@annahehn is already working on this and I believe @fstein93 is helping. However, since it's now been over a month three weeks, we should maybe consider a rollback to recover the dashboard.

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hfp commented Oct 22, 2025

Well, the branch/code is not lost if reverted. It's however an inconvenience to reapply with a new PR. In any case, it's a new PR and I am leaning towards a rollback if there are no conflicts or additional work for the person who reverts it. The current CI or Dashboard state seems degenerated like no clear visibility anymore if current/later contributions are valid or not. That's fine, I think, if we had no contributions or upcoming release. Depending on the timeline (far release or resolution), I would leave it or not.

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I am working on fixing the bugs.

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I do have an idea on how to fix it but it will take a bit of time to mimic the intended tensor contraction. I am currently in exchange with @annahehn on how to proceed.

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4 participants