Refactor: replace pvpr with hcontainer #5490
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mohanchen
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Nov 16, 2024
Fisherd99
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Mar 31, 2025
* replace pvpr in gint_k with hcontainer * replace pvpr with hcontainer in gpu code of gint_vl * replace pvpr with hcontainer in cal_dh * delete some unused function and variables * small change * fix mpi compiling error * Update some comment of base_matrix.h * fix an error * small fix --------- Co-authored-by: Mohan Chen <[email protected]>
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Background
Hcontaineris a more convenient class compared to directly usingpvprarray, as it encapsulates atom pair information and provide a clear interface. In this PR, I replace allpvprarray withhcontainerclass, and thus remove some functions used to handlepvprarray.