Update charge density difference tool#107
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pxlxingliang merged 2 commits intodeepmodeling:developfrom Feb 12, 2026
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Feb 12, 2026
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AbacusSTRU is used instead of old AbacusStru in tool for calculating charge density difference. This preserves information like atom mag and type mag in original STRU file as much as possible and helps to improve correctness and convergence in calculating charge density difference. A new method is added to AbacusSTRU, see pxlxingliang/abacus-test#67.
Integrate tests of tool to calculate ELF and charge density difference are added.