LCAO Partial charge density calculation failed by `get_pchg`: Outputs `NaN` in v3.9.0.4, Works in older v3.8.5

[xdzhu]

Describe the bug

When using ABACUS version 3.9.0.4 to calculate the Partial charge density by using get_pchg, the resulting .cube files for pchg contain only NaN values. However, when I revert to version 3.8.5 and perform the same calculation, the output is generated correctly. Please investigate and fix any bugs introduced in the newer version that may be causing this issue.

in 3.9.0.4, the .cube is like

and the file is full filled with nan

in 3.8.5, it can run correctly

the original file is like:

Expected behavior

No response

To Reproduce

Only the charge density file has been uploaded due to file size limitations. The wavefunction coefficients and partial charge density can be generated from this zip file.

issue_get_pchg.zip

Environment

No response

Additional Context

No response

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[AsTonyshment]

@xdzhu Thank you for reporting this issue and providing detailed information about the problem you encountered.

After reviewing your report, we noticed that the version you're using is actually v3.9.0 (as shown in your log file), not v3.9.0.4 as mentioned in the issue title. This is an important distinction because the bug you described was indeed present in v3.9.0 but has already been fixed in PR #6060 (merged on March 26) and included in the subsequent release v3.9.0.3. The root cause was related to uninitialized wg_wfc values during Psi refactoring, which led to NaN values in the partial charge density calculations. This has been properly addressed in the fix.

We recommend that you update to the latest version of ABACUS (v3.9.0.5 or the develop branch) where this issue should no longer occur. The partial charge density calculation should work correctly as it did in v3.8.5.

Please let us know if you continue to experience any issues after updating to the latest version. We appreciate your feedback and your contribution to improving ABACUS. This issue will be closed, and if you have further related problems, feel free to reopen the issue.