cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set#6583
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dyzheng merged 4 commits intodeepmodeling:LTSfrom Oct 20, 2025
zgn-26714:new-LTS3
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cherry-pick #6392 to support GPU version of cal_force_cc under LCAO basis set#6583dyzheng merged 4 commits intodeepmodeling:LTSfrom zgn-26714:new-LTS3
dyzheng merged 4 commits intodeepmodeling:LTSfrom
zgn-26714:new-LTS3
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* support GPU version of cal_force_cc with LCAO basis * fix a bug
…h, fixing the memory error bug that occurs during direct cherry-pick.
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The test for case 204_NO_KP_NC passes locally. |
dyzheng
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Oct 20, 2025
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LGTM, I will check the results after merging this PR.
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It seems that #6815 suggests the DCU code requires the same force-function/memory fixes applied to CUDA in this PR. Extending these changes to DCU may resolve the reported issue and align GPU architecture support. |
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During direct cherry-picking, CUDA memory errors occurred. After repeated local testing, it was discovered that a series of force-related functions in the LTS branch needed updates. Referencing #6448 and #6427, the bugs were fixed.