[CP2K-user] [CP2K:17450] Re: Imaginary parts of kohn-sham matrix

ma455...@gmail.com ma455173220 at gmail.com
Wed Aug 10 01:24:02 UTC 2022


I'm wondering is it possible to print the hamiltonian from a SCF 


在2022年8月8日星期一 UTC+10 09:47:50<ma455... at gmail.com> 写道:

> Hi,
> I was wondering when I print the kohn-sham matrix using KOHN_SHAM_MATRIX 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html#KOHN_SHAM_MATRIX>, 
> could we also print the imaginary parts in the output file?
> Best,
> Hongyang

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