Author Topic: How to extract real space hamiltonian from quantumatk  (Read 67 times)

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Offline rounoknaimniloy

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I have done LCAO Device calculation for a system(ML-Na3Bi). I used SG15-SO basis set.  Now how can I extract real space hamiltonian? I am using 2019 version of quantumatk.

Offline Tue Gunst

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Re: How to extract real space hamiltonian from quantumatk
« Reply #1 on: January 12, 2023, 14:35 »
Hi,
The hamiltonian can be accessed in orbital space.
Please refer to the LowLevelEntities:
https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html
Real-space eigenstates can be obtained from the dedicated analysis objects (see Eigenstate or Blochstate objects in the reference manual).

Offline rounoknaimniloy

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Re: How to extract real space hamiltonian from quantumatk
« Reply #2 on: January 27, 2023, 11:36 »
From low level entity I can get H(k)  & S(k). But not real space hamiltomian? .