How to extract the symmetry functions?

[Ragab Abdelghany]

Dear aenet Developers,

I used the example, aenet-example-01-TiO2.tar, from aenet GitHub to generate the invariant symmetry functions (Behler and Parrinello) of TiO2. Then I used trnset2ASCII.x to transform TiO2.train into a readable file. This figure shows a part of the produced file.



I have two questions here:

Where can I find the G2 and G4 fingerprint values?

Could you please give me some hints about what the arrows 1, 2 and 3 refer to?

Thank you in advance,

Ragab

[Jessie Manopo]

I think you can look up it in load_TrnSet_ASCII function on the trainset.F90 code. This is what I got from the code. 

Best regards,

Jessie