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Cherry-picked #5775 to resolve the single-precision version error. #6418

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dyzheng merged 3 commits intodeepmodeling:LTSfrom
zgn-26714:LTS
Aug 4, 2025
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Cherry-picked #5775 to resolve the single-precision version error. #6418
dyzheng merged 3 commits intodeepmodeling:LTSfrom
zgn-26714:LTS

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@zgn-26714 zgn-26714 commented Jul 29, 2025 •
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Adding the option "precision = single" to the INPUT file caused the simulation to fail.
1280X1280

The single-precision simulation crash bug does not exist on the develop branch.
A specific commit was identified where the single-precision bug exists in versions prior to this commit but is absent in versions after it. Therefore, this commit was cherry-picked onto the LTS branch.

Resolved two conflicts arising from two cherry-picks.
* source/module_hsolver/test/test_hsolver_sdft.cpp
* source/module_psi/psi_initializer_nao.cpp

After the cherry-pick, the program runs normally with precision = single.
The results of the same test case in single vs. double precision are compared below.（ Double-precision is presented first）
1280X1280-2
1280X1280-3

Qianruipku and others added 2 commits July 29, 2025 17:01
@Qianruipku
Refactor: Use psi_initializer instead of wavefunc (#5775)
b88aff3 
* use psi_initializer

* fix compile

* same results of random init

* make atomic initialized results right

* finish refactor

* fix compile

* fix compile

* fix UTs

* update results

* update results

* update GPU results

* update

* refactor pw

* change 108_PW_RE_PINT_RKS results

* update results

* remove openmp for random generate

* update

* remove psi_initializer in Doc

* remove omp2

* fix compile
re-push an unadded modification
a186e12
@mohanchen mohanchen added the Long-Time Support (LTS) Issues related to LTS version label Jul 30, 2025
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mohanchen commented Jul 30, 2025

It seems to me that the PR does not belong to LTS version

@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Jul 30, 2025
Fixed the bug of duplicate definitions in the source/module_hsolver/t…
03b62eb 
…est/test_hsolver_sdft.cpp file

cherry-pick #5775 has resolved the issue of single-precision version errors

Tests were conducted locally on the previous and subsequent versions of cherry-pick, and it was found that the failed samples of both were almost the same. It was concluded that the problem was not caused by cherry-pick
@zgn-26714 zgn-26714 changed the title cherry-pick previous id to solve the single-precision error problem Cherry-picked #5775 to resolve the single-precision version error. Local testing was conducted on the versions before and after the cherry-pick. Since the LIBRI library could not be downloaded, both versions had tests that failed. However, upon inspection, it was found that the failed examples were almost identical in both versions. Therefore, it is concluded that the failures are not due to the cherry-pick。Additionally, a bug involving duplicate definitions in the file source/module_hsolver/test/test_hsolver_sdft.cpp was fixed Jul 31, 2025
@zgn-26714 zgn-26714 changed the title Cherry-picked #5775 to resolve the single-precision version error. Local testing was conducted on the versions before and after the cherry-pick. Since the LIBRI library could not be downloaded, both versions had tests that failed. However, upon inspection, it was found that the failed examples were almost identical in both versions. Therefore, it is concluded that the failures are not due to the cherry-pick。Additionally, a bug involving duplicate definitions in the file source/module_hsolver/test/test_hsolver_sdft.cpp was fixed Cherry-picked #5775 to resolve the single-precision version error. Jul 31, 2025
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Qianruipku commented Jul 31, 2025

Thanks for the PR.
Given the large number of modified files (142) for an LTS branch, I'm concerned about stability. This PR seems to include code refactoring.
Could you please consider a more focused approach, perhaps addressing only the specific bug without extensive refactoring for this stable release?

dyzheng
dyzheng approved these changes Jul 31, 2025
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LGTM

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dyzheng commented Jul 31, 2025 •
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Thanks for the PR. Given the large number of modified files (142) for an LTS branch, I'm concerned about stability. This PR seems to include code refactoring. Could you please consider a more focused approach, perhaps addressing only the specific bug without extensive refactoring for this stable release?

I have checked the tests with this PR carefully, I think this refactoring would not include high risk into LTS branch, the main change of this refactoring is dropping the old wavefunction initialization code. In my opinion, it is okay to accept this PR.

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mohanchen commented Aug 1, 2025

OK @dyzheng if you consider this is OK, you can go ahead and merge the PR

@dyzheng dyzheng merged commit 52457bf into deepmodeling:LTS Aug 4, 2025
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@zgn-26714 zgn-26714 deleted the LTS branch August 13, 2025 10:41
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