How to get the time-averaged density of states?

[shudong wang]

Dear users and developers,

I need to know the time-averaged density of states to analyse the NAC, but I have no idea how to get thi quantiy.

Does anyone have the experience about this?

Thanks!

Best

shudong

[brendanqhd]

Hi Shudong Wang,

As of right now, time-averaged DOS is not implemented in Pyxaid.  If you are using pxaid2 through Libra's workflow module (recently updated. Please see https://github.com/Quantum-Dynamics-Hub/libra-code/tree/master/src/workflows/pyxaid2

Using Libra's libra_py module, one can compute DOS for each nuclear configuration along the trajectory from step1, but you would need to write a script to perform the DOS averaging.

I hope this helps,

Best,

Brendan