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@ErjieWu ErjieWu commented Sep 3, 2025

Linked Issue

Fix #6474

What's changed?

  • Value error of vdrpre in DeePKS caused by a minus sign.

@ErjieWu ErjieWu added Bugs Bugs that only solvable with sufficient knowledge of DFT Machine Learning Issues related to the DeePKS labels Sep 3, 2025
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ErjieWu commented Sep 3, 2025

This bug will happen when the system contains calculation of overlap between two l>0 orbital. However, current UTs use a single water molecule as test case and use SZ orbital. So there's no such overlap (only s&s between H-H/H-O and s&p between H-O), which cannot find this bug. Maybe we should change an example such as O2?

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ErjieWu commented Sep 3, 2025

@mohanchen
To match the unit in deepks-kit, the unit of energy in DeePKS are all changed to Hartree in output files except for HR. HR is not changed (still in unit Ry) because it is output by Output_HContainer class and cannot easily changed as other variables (involving modifications to modules outside of DeePKS).

Should we add this convert funtion (Need to add a factor variable in Output_HContainer member functions and ModuleIO::SparseMatrix::printToCSR() function) or just left the convertion in deepks-kit?

@ErjieWu ErjieWu requested a review from mohanchen September 3, 2025 08:32
@mohanchen mohanchen added Refactor Refactor ABACUS codes Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS labels Sep 3, 2025
@mohanchen mohanchen merged commit 79ccdb4 into deepmodeling:develop Sep 3, 2025
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@ErjieWu ErjieWu deleted the fix branch September 5, 2025 05:02
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Bugs Bugs that only solvable with sufficient knowledge of DFT Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes

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Result of vdrpre maybe wrong in DeePKS.

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