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Refactor: remove the Psi Constructors using int* ngk_in #5745

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Merged
merged 12 commits into from
Dec 24, 2024
Merged

Refactor: remove the Psi Constructors using int* ngk_in #5745

merged 12 commits into from
Dec 24, 2024

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@haozhihan haozhihan commented Dec 19, 2024

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@haozhihan haozhihan changed the title Refactor: delete Psi(const int* ngk_in) from module_psi not ready Dec 20, 2024
@haozhihan haozhihan changed the title not ready Refactor: remove the Psi Constructors using int* ngk_in Dec 22, 2024
@haozhihan haozhihan marked this pull request as ready for review December 22, 2024 13:21
@haozhihan haozhihan requested a review from mohanchen December 23, 2024 05:58
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haozhihan commented Dec 24, 2024

#5754

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haozhihan commented Dec 24, 2024 •
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This PR is the first step of using vector to replace int *ngk in psi class.

Since directly replacing all int * ngk will bring many unpredictable bugs, we can only replace them one by one and check the correctness of the program at the same time.

So, first sort out, summarize and replace all constructors that use int *ngk in psi class in this PR.

@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Dec 24, 2024
@mohanchen mohanchen merged commit 91b0281 into deepmodeling:develop Dec 24, 2024
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@haozhihan haozhihan deleted the psi-ngk branch December 25, 2024 01:58
@AsTonyshment AsTonyshment mentioned this pull request Mar 26, 2025
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@haozhihan @pre-commit-ci-lite @Fisherd99
Refactor: remove the Psi Constructors using int* ngk_in (deepmodeli…
5f9a700 
…ng#5745)

* delete Psi(const int* ngk_in);

* [pre-commit.ci lite] apply automatic fixes

* format psi class

* update hsolverpw

* [pre-commit.ci lite] apply automatic fixes

* add Constructor 8-2

* remove useless code

* update operator.cpp call_act func

* [pre-commit.ci lite] apply automatic fixes

* change test code for psi Constructor

* fix unit test bug

* remove useless code

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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