Hi Professor Hutter,<div><br /></div><div>Thank you very much for providing that. It will be pretty useful for us.</div><div><br /></div><div>Best,</div><div>Mohammad.</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 22, 2024 at 7:48:34 AM UTC-5 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>this feature is now available in the TRUNK version of CP2K.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a> <<a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a>>
<br>Sent: Monday, January 15, 2024 3:53 PM
<br>To: cp2k
<br>Subject: Re: [CP2K:19754] Print Hamiltonian matrix in xTB calculations
<br>
<br>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?
<br>
<br>Thank you very much.
<br>Mohammad.
<br>
<br>On Monday, January 15, 2024 at 7:04:31 AM UTC-5 Jürg Hutter wrote:
<br>Hi
<br>
<br>this option is currently missing. If requested it could be added to
<br>the development version.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a> <<a href data-email-masked rel="nofollow">mshakiba.k...@gmail.com</a>>
<br>Sent: Saturday, January 13, 2024 2:27 AM
<br>To: cp2k
<br>Subject: [CP2K:19739] Print Hamiltonian matrix in xTB calculations
<br>
<br>Dear CP2K developers,
<br>
<br>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.
<br>
<br>Thanks in advance.
<br>
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