[CP2K-user] [CP2K:19785] Print Hamiltonian matrix in xTB calculations

[Jürg Hutter]

Hi

this feature is now available in the TRUNK version of CP2K.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of mshakiba.k... at gmail.com <mshakiba.kerman.iran 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.

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