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Refactor LR_IO function and add test case 58_KP_LR_BSE - #7849

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Refactor LR_IO function and add test case 58_KP_LR_BSE#7849
Fisherd99 wants to merge 3 commits into
deepmodeling:developfrom
Fisherd99:develop

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@Fisherd99

@Fisherd99 Fisherd99 commented Aug 23, 2026

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  • Add test case 58_KP_LR_BSE, the test system is FCC H 2x2x2 solid case.
  • refactor LR_IO function, separate lr_io_krlist file.
  • fix out_struc in rpa_lri.hpp, correctly handle the case when lat0 ≠ 1/BOHR_TO_A

@Fisherd99
Fisherd99 force-pushed the develop branch 3 times, most recently from 98c743f to 4c7c941 Compare August 23, 2026 13:09
fix `out_struc` to handle `lat0` correctly

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沟通格式,我就用中文了。3.11版本的规范是:所有文本文件都按照.txt后缀输出,所有二进制文件都按照.dat文件输出,所以这里band_out,建议可以改成band_out.txt,但我觉得这个out的单词似乎有点多余,建议改成band.txt。我们现在程序里out_band参数设成1的时候,输出是bands1.txt和bands2.txt这样,代表不同自旋channel的能级,你这里怎么处理自旋?

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3.11版本的输出规范是所有下标不从0开始,从1开始,

@@ -0,0 +1,73 @@
8

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3.11版本输出规范要求尽可能每个参数加个注释,让使用者打开文件之后就可以大致理解内容,比如 8 # number of bands,类似这样

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3.11版本输出文件的字符都要求是小写,混杂着大小写的文件名用户不好记

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data这个字符感觉多余了

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建议加.txt文件,让使用者知道这是一个文本文件

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建议同上,另外eigenvector是波函数吗?如果是建议按照波函数的统一输出名,例如wfs1_nao.txt代表wave function,自旋为1,以NAO为基组的波函数(因为程序还会输出pw基组的波函数,因此加以区分)

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这个像是矩阵元,名字太长了,iR是布拉维格式? mu nu我建议可以去掉,比如Wc_Mu_0_Nu_0是否可以简写成wc00?

@mohanchen mohanchen added Feature Discussed The features will be discussed first but will not be implemented soon Input&Output Suitable for coders without knowing too many DFT details Tests/Examples Issues/PR related to unit tests and integrate tests labels Aug 24, 2026
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