Erjie Wu

To make a dataset, you need to prepare at least two files: system structure file and energy file. Here we recommand you to use the `.npy` format, which can easily...

I found that this will happens when setting different `gamma_only` value settings. (Running scf first to generate *ABACUS-CHARGE-DENSITY.restart* file and then nscf, K point is set to gamma for `gamma_only=0`)...

I found that the reference files for vdpre is extremely large and is difficult to be reduced effectively. I don't know whether to add it or keep the original situation...

I change the multi-k UT by using SZ orbitals for H2O, which significantly reduces the lines of reference files. Also number of K-point is setting to 5 3 1 (avoid...

The result for UT differs in different machine. Seems like a hidden bug is not found yet. Not ready for merge.

I found that the source of the difference is the compilation using **Intel** or **GNU**. The step where the difference occurs is the step of calling `torch::autograd::grad()` in the `cal_edelta_gedm()`...

@mohanchen I've tried different version of libtorch and use both intel&GNU compiler for test. The result shows that: - For GNU, all the results are the same for different version...

I've already accelerated these testing process now and closed the check for gedm temporarily. Ready for merge. @mohanchen

Have you ever tried to follow the setting suggested by the official doc