[CP2K-user] [CP2K:19750] Print Hamiltonian matrix in xTB calculations

[Jürg Hutter]

Hi

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

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: 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+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe 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+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759489D0E2F50AA83B3BE6B9F6C2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.