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Feature: Support cube format real-space wave function output for Plane Wave basis set #6217

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Merged
merged 10 commits into from
May 17, 2025
Merged

Feature: Support cube format real-space wave function output for Plane Wave basis set #6217

merged 10 commits into from
May 17, 2025

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@AsTonyshment
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@AsTonyshment AsTonyshment commented May 14, 2025 •
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Fix #6216.

Further refactor will be carried out, and new integrate tests will be added. out_wfc_r will be fully replaced by out_wfc_norm and out_wfc_re_im in the future.

@AsTonyshment AsTonyshment requested a review from mohanchen May 14, 2025 12:39
@AsTonyshment AsTonyshment marked this pull request as draft May 15, 2025 02:02
@AsTonyshment AsTonyshment marked this pull request as ready for review May 16, 2025 12:30
mohanchen
mohanchen reviewed May 17, 2025
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@mohanchen mohanchen merged commit dcbeb06 into deepmodeling:develop May 17, 2025
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@AsTonyshment AsTonyshment deleted the get_wf_pw branch May 17, 2025 08:25
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Feature Request: Support cube format real-space wave function output for Plane Wave basis set

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@AsTonyshment @mohanchen