[CP2K-user] [CP2K:19793] Print Hamiltonian matrix in xTB calculations

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

Hi Professor Hutter,

Thank you very much for providing that. It will be pretty useful for us.

Best,
Mohammad.

On Monday, January 22, 2024 at 7:48:34 AM UTC-5 Jürg Hutter wrote:

> Hi
>
> this feature is now available in the TRUNK version of CP2K.
>
> 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: Monday, January 15, 2024 3:53 PM
> To: cp2k
> Subject: Re: [CP2K:19754] Print Hamiltonian matrix in xTB calculations
>
> 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.
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/a255fa78-3fd9-4412-b213-c4f58f0ebea0n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/a255fa78-3fd9-4412-b213-c4f58f0ebea0n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/cf1718ba-f35e-4b48-84a3-6f3642a7b240n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/cf1718ba-f35e-4b48-84a3-6f3642a7b240n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d1ea74da-3c22-4a42-b32b-f03d2e9015ban%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240122/13483b7c/attachment.htm>