[CP2K-user] [CP2K:17482] Re: Imaginary parts of kohn-sham matrix

[Marcella Iannuzzi]

Dear Hongyang,

Cube files contain volumetric information, i.e., function of r described 
over a regular 3D grid,
what the Hamiltonian is not. 

Regards
Marcella 

On Monday, August 15, 2022 at 6:01:59 AM UTC+2 ma455... at gmail.com wrote:

> 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 file.
> I'm wondering is it possible to print the hamiltonian matrix in a grid 
> file with the same size as wavefunction?
>
> Thanks,
> Hongyang
>
> 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> / 
>> FORCE_EVAL 
>> <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>
>>  / AO_MATRICES 
>> <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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