Identical displacements in displacement dataset about phono3py HOT 3 CLOSED

I know it. I think the force constants calculation will be done by external software, such as ALM (https://alamode.readthedocs.io/en/latest/alm_root.html) or hiPhive (https://hiphive.materialsmodeling.org/). So I consider it is unnecessary to put my effort for this part of phono3py. But I should provide convenient interfaces to those force constants calculator, which is under consideration. How do you think?

from phono3py.

Okay that would work. If you are going to change how you calculate the force constant calculations then fixing this would not be worth it.

I'll close this issue.

from phono3py.

It may be useful for users to know the existence of duplicates when unit cell is large. I made a branch remove-duplicate-disps. By this you can get 'disp_fc3.yaml' with duplicates information like.

duplicates:
- 631 : 223

This means displacement of displacement id 631 is the same as that of id 223. This id in disp_fc3.yaml is counted including those for single displacement starting with index 1. If you use it from API, it counts from index 0 only for pair displacements. I haven't test this carefully yet.

from phono3py.