Hi Dynasor developer,

I noticed that the generation code for q-points has changed. Previously it was generated in the first quadrant (i.e., q_i >= 0, i=x,y,z), thereby, technically one-eighth of a sphere. The pruned value of q was accounted for by using the angle factor.

Now it is constructed in the whole quadrants, and so precisely spherically distributed.

I tried to generate q-points by these two methods using 2000 q-points as input, and the difference is the q_prune value, e.g., 0.16 vs 0.055 (and final q-points 2239 vs 1973). So it looks the new method covered more q-points in the low-q region, which is nice to increase statistics.

1, Apart from this, are there any other reasons for the change of q-points generation? I observed just slight difference in study of molecular liquids (where isotropic assumption is valid).

2, Is there any change of the requirements for the generation (e.g., max_qpoints)?

Thanks,

Guang