Print Hamiltonian matrix in xTB calculations

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

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.

[Jürg Hutter]

Hi

this option is currently missing. If requested it could be added to
the development version.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@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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[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.

[Jürg Hutter]

Hi

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

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of mshakiba.k...@gmail.com <mshakiba.k...@gmail.com>

Sent: Monday, January 15, 2024 3:53 PM
To: cp2k
Subject: Re: [CP2K:19754] Print Hamiltonian matrix in xTB calculations

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>.

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

Hi Professor Hutter,

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

Best,

Mohammad.