[ase-users] scipy sparse arrays in transport

[Ask Hjorth Larsen]

Dear Caleb,

It could be done using sparse matrices from scipy, and it would be
useful to support this, but it looks like a rather significant effort.
We would probably have heard about it if someone had done it already.

Best regards
Ask

2017-04-03 15:08 GMT+02:00 Caleb Carlin via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Dear ase users,
>
> I'm running into memory issues when using the transport code due very large
> system sizes (N = ~15000 basis functions).  For this large of a calculation,
> finding a computer with enough memory is doable but difficult.  However, the
> block diagonal nature of the Hamiltonian/overlap matrices makes sparse
> matrices an appealing solution.
>
> Does anyone have a version that supports the use of sparse arrays for the
> electron transport code?
>
> Thank you
>
> Caleb
>
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