Refactor the relax module#7456
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mohanchen wants to merge 24 commits into
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added 17 commits
June 9, 2026 13:48
主要修改： 1. 移除了 relax_driver.h 中未使用的 Ions_Move_BFGS2 bfgs_trad 成员变量及其头文件包含 2. 将 relax_driver.cpp 中 while 循环内的逻辑拆分为多个独立函数： - init_relax(): 初始化弛豫方法 - iter_info(): 打印迭代信息 - esolve(): 电子结构计算 - relax_step(): 执行单次弛豫步骤 - stru_out(): 输出结构文件 - json_out(): 输出 JSON 结果 - stop_cond(): 检查停止条件 - final_out(): 最终输出 3. 添加了成员变量用于缓存计算结果：force_, stress_, force_step, stress_step 4. 优化了 final_out() 函数，将重复的条件判断合并为早期返回 5. 所有成员变量和成员函数调用都添加了 this-> 前缀，提高代码可读性
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Refactor the relax module