[CP2K-user] [CP2K:17451] Re: Imaginary parts of kohn-sham matrix

Marcella Iannuzzi marci.akira at gmail.com
Wed Aug 10 07:07:39 UTC 2022

 CP2K_INPUT <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT.html> / 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> / 


On Wednesday, August 10, 2022 at 3:24:02 AM UTC+2 ma455... at gmail.com wrote:

> Hi,
> I'm wondering is it possible to print the hamiltonian from a SCF 
> calculation?
> Best,
> Hongyang
> 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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