QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rounoknaimniloy on January 5, 2023, 09:44

Title: How to extract real space hamiltonian from quantumatk
Post by: rounoknaimniloy on January 5, 2023, 09:44

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.

Title: Re: How to extract real space hamiltonian from quantumatk
Post by: Tue Gunst 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).

Title: Re: How to extract real space hamiltonian from quantumatk
Post by: rounoknaimniloy on January 27, 2023, 11:36

From low level entity I can get H(k)  & S(k). But not real space hamiltomian? .