Refactor: Use psi_initializer instead of wavefunc#5775
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mohanchen merged 28 commits intodeepmodeling:developfrom Jan 9, 2025
Merged
Refactor: Use psi_initializer instead of wavefunc#5775mohanchen merged 28 commits intodeepmodeling:developfrom
mohanchen merged 28 commits intodeepmodeling:developfrom
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@Qianruipku Hi, qianrui. I am happy to see you are trying to use psi_initializer in SDFT. Here I share some information and my findings in previous days when I was trying to make it available on GPU.
Regards. |
Qianruipku
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Features Needed
mohanchen
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Jan 9, 2025
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Fisherd99
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Mar 31, 2025
* use psi_initializer * fix compile * same results of random init * make atomic initialized results right * finish refactor * fix compile * fix compile * fix UTs * update results * update results * update GPU results * update * refactor pw * change 108_PW_RE_PINT_RKS results * update results * remove openmp for random generate * update * remove psi_initializer in Doc * remove omp2 * fix compile
dyzheng
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Aug 4, 2025
…6418) * Refactor: Use psi_initializer instead of wavefunc (#5775) * use psi_initializer * fix compile * same results of random init * make atomic initialized results right * finish refactor * fix compile * fix compile * fix UTs * update results * update results * update GPU results * update * refactor pw * change 108_PW_RE_PINT_RKS results * update results * remove openmp for random generate * update * remove psi_initializer in Doc * remove omp2 * fix compile * re-push an unadded modification * Fixed the bug of duplicate definitions in the source/module_hsolver/test/test_hsolver_sdft.cpp file cherry-pick #5775 has resolved the issue of single-precision version errors Tests were conducted locally on the previous and subsequent versions of cherry-pick, and it was found that the failed samples of both were almost the same. It was concluded that the problem was not caused by cherry-pick --------- Co-authored-by: Qianrui Liu <76200646+Qianruipku@users.noreply.github.com> Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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Refactor psi_initializer
Remove wavefunc and wf_atomic
Fix #5811
Fix #5578