Refactor output format of Mulliken charge analysis, pchg#6969
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mohanchen merged 53 commits intodeepmodeling:developfrom Feb 21, 2026
Merged
Refactor output format of Mulliken charge analysis, pchg#6969mohanchen merged 53 commits intodeepmodeling:developfrom
mohanchen merged 53 commits intodeepmodeling:developfrom
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1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations
mohanchen
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Input&Output
mohanchen
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Critsium-xy
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Feb 21, 2026
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Refactor output format of Mulliken charge analysis.
Change the output precision from 11 to 6 for pchg.