pp-1.ipynb是新的代码文件，pp说明是说明文件，.in是quantum expressor的输入文件，.out是quantum expressor的输出文件，.wfc是原始波函数输出文件，.xlsx是存在excel里面的波函数数据。
如要运行该程序，pp-1.ipynb读取数据的路径要改。
pp.ipynb是旧的代码文件，不用管
image里面存放画的赝势和真实波函数的示意图
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