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Fix: nan values in LCAO band-decomposed charge density (get_pchg)#6060

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mohanchen merged 1 commit into
deepmodeling:developfrom
AsTonyshment:fix_pchg_nan
Mar 27, 2025
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Fix: nan values in LCAO band-decomposed charge density (get_pchg)#6060
mohanchen merged 1 commit into
deepmodeling:developfrom
AsTonyshment:fix_pchg_nan

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Fix #6057

What's changed?

The bug occurred because wg_wfc was constructed but not initialized with wavefunction data during Psi refactoring, causing uninitialized values in calculations.

@haozhihan haozhihan left a comment

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LGTM

@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Mar 27, 2025
@mohanchen mohanchen merged commit cdc88cf into deepmodeling:develop Mar 27, 2025
@AsTonyshment AsTonyshment deleted the fix_pchg_nan branch March 27, 2025 05:36
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Bug: LCAO band-decomposed charge density (get_pchg): nan values and non-normalized results

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