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Track quadrupole moments in real-time propagation #983

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awvwgk opened this issue Mar 10, 2022 · 0 comments
Open

Track quadrupole moments in real-time propagation #983

awvwgk opened this issue Mar 10, 2022 · 0 comments
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@fbonafe @charlymedrano7 @awvwgk
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enhancement Hamiltonian: xTB Related to the extended tight-binding Hamiltonian

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awvwgk commented Mar 10, 2022

The xTB Hamiltonian gives access to quadrupole integrals in the real-time propagation module. This quantity shold be accumulated to the systems quadrupole moment and used for evaluation of spectra.
@awvwgk awvwgk added enhancement Hamiltonian: xTB Related to the extended tight-binding Hamiltonian labels Mar 10, 2022
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enhancement Hamiltonian: xTB Related to the extended tight-binding Hamiltonian
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@fbonafe @charlymedrano7 @awvwgk