[CP2K-user] [CP2K:17480] Re: Imaginary parts of kohn-sham matrix

ma455...@gmail.com ma455173220 at gmail.com
Mon Aug 15 04:01:59 UTC 2022

Hi Marcella,

I'm not familiar with the background theory of DFT so what I ask here maybe 
stupid. I'm wondering when I print the hamiltonian matrix, the matrix size 
is [no. of orbital functions] * [no. of orbitals functions]. While when I 
print the wavefunction of a specific band, the output *.cube file is a grid 
I'm wondering is it possible to print the hamiltonian matrix in a grid file 
with the same size as wavefunction?


在2022年8月10日星期三 UTC+10 17:07:39<Marcella Iannuzzi> 写道:

> Hi
>  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>
>  / PRINT 
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html>
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES.html>
> Regards
> Marcella
> 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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