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Feature: cusolver support for LCAO kpar #6139

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Feature: cusolver support for LCAO kpar #6139

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dzzz2001
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What's changed?

  • add cusolver support for lcao kpar. However, tests show that on small-scale systems, using the kpar algorithm with the cusolver solver does not provide significant acceleration. Nevertheless, the kpar algorithm supports multi-GPU configurations. If your machine has multiple GPUs, there may be some speedup.

@mohanchen mohanchen changed the title Feature: cusolver support for lcao kpar Feature: cusolver support for LCAO kpar Apr 12, 2025
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Apr 12, 2025
mohanchen
mohanchen reviewed Apr 13, 2025
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@QuantumMisaka
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I consider that we need figure out how kpar usable for lcao parallel computation in cpu first, as lots of users in QQ group have questions on it.

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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes
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@dzzz2001 @QuantumMisaka @mohanchen