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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
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Jan 15, 2024, 7:04:31 AMJan 15
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Hi
this option is currently missing. If requested it could be added to
the development version.
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.