Delete update_pot() in ESolver#6614
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mohanchen merged 4 commits intodeepmodeling:developfrom Oct 18, 2025
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…update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter
mohanchen
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When update_pot() was replaced with the global elecstate::update_pot() function, this TDDFT-specific saving logic was lost, causing all RT-TDDFT tests to fail.
This is a little bit tricky because we needed to find a way to preserve the TDDFT-specific save2 functionality (which handles Hamiltonian storage). The challenge was that only TDDFT solvers require this additional saving step, but we need to call it from the common iter_finish method in the base ESolver_KS class.
I have (temporarily) completed the call to the save2 function through the following scheme, and I am currently unaware of whether there is a better solution:
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Delete update_pot() in ESolver