[CP2K-user] [CP2K:19754] Print Hamiltonian matrix in xTB calculations

[mshakiba.k...@gmail.com]

Hi Prof. Hutter, It would be great if you can add this option to xTB 
calculations as well. How should I request this? Is it through github?

Thank you very much.
Mohammad.

On Monday, January 15, 2024 at 7:04:31 AM UTC-5 Jürg Hutter wrote:

> Hi
>
> this option is currently missing. If requested it could be added to
> the development version.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> mshakiba.k... at gmail.com <mshakiba.k... at gmail.com>
> Sent: Saturday, January 13, 2024 2:27 AM
> To: cp2k
> Subject: [CP2K:19739] Print Hamiltonian matrix in xTB calculations
>
> Dear CP2K developers,
>
> Hi, Is there anyway I can print the Hamiltonian matrix from an xTB 
> calculations? I used &AO_MATRICES%KOHN_SHAM_MATRIX but it doesn't print it. 
> It only prints it for DFT calculations.
>
> Thanks in advance.
>
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