Fix: use correct \psi for GPU in cal_tau for ELF#7378
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Flying-dragon-boxing wants to merge 3 commits into
Open
Fix: use correct \psi for GPU in cal_tau for ELF#7378Flying-dragon-boxing wants to merge 3 commits into
cal_tau for ELF#7378Flying-dragon-boxing wants to merge 3 commits into
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mohanchen
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GPU & DCU & HPC
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Pull request overview
This PR fixes ELF kinetic energy density (tau) computation in the PW Kohn–Sham solver on GPU by calling cal_tau with the correctly-typed/device-resident psi object rather than the CPU psi buffer.
Changes:
- Update
ESolver_KS_PW::after_scf()to computetauusingSetup_Psi_pw::get_psi_t<T, Device>()(device/precision-correct wavefunction storage). - Route the call to
elecstate::ElecStatePW<T, Device>::cal_tau()to ensure the intended PW implementation is invoked for GPU/single-precision paths.
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Previous ELF fix failed for GPUs. Fix this by using correct template variables.