[CP2K-user] [CP2K:21544] Re: print SOC AO matrix by CP2K

['Jan-Robert Vogt' via cp2k]

Hallo,

a predefined keyword for printing the SOC matrix within the AO basis is not 
defined, only for the used AMEW-basis 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/PRINT/SOC_PRINT.html#CP2K_INPUT.FORCE_EVAL.PROPERTIES.TDDFPT.PRINT.SOC_PRINT.SOME).  


In order to print this in the AO basis, you would need to add the following 
section to src/qs_tddfpt2_soc.F90 after line 295:

IF (log_unit > 0) THEN
     CALL dbcsr_print(orb_soc_x, unit_nr=log_unit)
     CALL dbcsr_print(orb_soc_y, unit_nr=log_unit)
     CALL dbcsr_print(orb_soc_z, unit_nr=log_unit)
END IF

The matrix should be printed into the standard output file this way.

Kind regrads,
Jan-Robert
On Sunday, June 15, 2025 at 3:51:24 AM UTC+2 Junbo Lu wrote:

> Hello,
>   Is it possible to use CP2K to print the SOC matrix over AO? The analytic 
> formulation of this integral is shown in attached figure.
>   With my best regards,
>   Junbo
>
>

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