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Question for Sparse Calculation (position operator)
Date: 2024/07/11 09:27
Name: Angus Hsu   <hsu.ting@northeastern.edu>

Hi all,
I got a question regarding only perform the calculation for position operators and overlap matrices.
Given you have a very large system, like TBG. Sparse calculation is needed. In the "truncation.c", the OLP and H0 is already being calculated.
However, I also need the position operator.

I know how to only obtain the overlap matrices (by modified the truncation.c and opnmx.c), but is it possible to extract the position operators as well? If yes, how can I do it?


Best,
Angus Hsu (Ph.D. students @ northeastern university)
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Re: Question for Sparse Calculation (position operator) ( No.1 )
Date: 2024/07/11 16:45
Name: T. Ozaki

Hi,

A relevant code to calculate the position operator matrix can be found in SCF2File.c,
which is called from openmx.c after finishing the do loop of MD iteration.
So, you might be able to call the function before entering the SCF loop and to terminate
the openmx calculation.

Regards,

TO
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