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how to draw the picture of wave functions?

Open Satinelamp opened this issue 2 years ago • 2 comments

Details

I am following the guide on the official document to extract the wave functions, but I don't know how to draw the picture of the wave function after I get the wave functions coefficients by setting out_wfc_lcao=1

Satinelamp avatar Apr 08 '23 08:04 Satinelamp

The content of output file for out_wfc_lcao=1 are coefficients of wave functions. To print wave functions in real space , you need to set out_wfc_r=1 and calculation = ienvelope.

lyb9812 avatar May 07 '23 08:05 lyb9812

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hongriTianqi avatar Sep 09 '23 07:09 hongriTianqi

ABACUS 输出部分的电荷密度和波函数及可视化教程 · GitBook https://mcresearch.github.io/abacus-user-guide/abacus-chg.html

mohanchen avatar Oct 17 '24 12:10 mohanchen