Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2.#6573
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mohanchen merged 2 commits intodeepmodeling:developfrom Oct 10, 2025
Merged
Fixed DFT-1/2 memory bug and added integration testing for DFT-1/2.#6573mohanchen merged 2 commits intodeepmodeling:developfrom
mohanchen merged 2 commits intodeepmodeling:developfrom
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* During DFT-1/2 calculations, the self-energy potential vsep_cell required for DFT-1/2 was not initialized before computing potential_new. * The generation of the self-energy potential vsep_cell has been moved forward to before the computation of potential_new.
* Add integration testing 01_PW/209_PW_DFTHALF for DFT-1/2
mohanchen
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Oct 10, 2025
mohanchen
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What's changed?
potential_new. This problem can be fixed by reversing the order of operations and generating the DFT-1/2 self-energy potential earlier.