[CP2K-user] [CP2K:17491] Re: Imaginary parts of kohn-sham matrix

ma455...@gmail.com ma455173220 at gmail.com
Tue Aug 16 03:38:05 UTC 2022

Dear Marcella,

Thanks for your reply. I figured out what I needed is eigen vector rather 
than wavefunction cube file. Sorry for the previous confusions.
I found the keyword COEFFICIENTS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html#COEFFICIENTS> is 
actually what I wanted. However, there are two more questions:
1. When printing the KS matrix using the keyword REAL_SPACE 
 (CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
real-space KS matrix will be printed instead of k-space. However, I do not 
see similar keyword in CP2K_INPUT 
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / MO 
I'm wondering how could we print the eigen vectors in real-space?
2. In CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / 
FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / MO 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html> section, 
there is a keyword CARTESIAN 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO.html#CARTESIAN> used 
to control the printing of MO in the Cartesian basis or spherical basis. 
But again, in CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / 
FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/KS_CSR_WRITE.html> section, 
I do not see the similar keyword. I'm wondering in order to keep the 
Hamiltonian and eigen vector consistent, which one should I use for eigen 
vector printing, Cartesian basis or spherical basis?


在2022年8月15日星期一 UTC+10 16:20:44<Marcella Iannuzzi> 写道:

> 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> / 
>>> <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 
>>>>> <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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