[BUG] LJ switch function

[marvcks]

Bug summary

I think the use of switch function is wrong in DMFF.
https://github.com/deepmodeling/DMFF/blob/dcc9fa5a4516c06b2fd3383372a68bd68b70ffb0/dmff/classical/inter.py#L49C1-L54C21
It should be:

if self.isSwitch:
      x = (dr_norm - self.r_switch) / (self.r_cut - self.r_switch)
      S = 1 - 6. * x ** 5 + 15. * x ** 4 - 10. * x ** 3
      E = jnp.where(dr_norm > self.r_switch, E * S, E)
      E = jnp.where(dr_norm >= self.r_cut, 0., E)

DMFF Version

v1.0.0

JAX Version

0.4.20

OpenMM Version

8.1.1

How did you download the software?

Built from source

Input Files, Running Commands, Error Log, etc.

Value Error.

Steps to Reproduce

No need to reproduce.

Further Information, Files, and Links

No response

[KuangYu]

Indeed, thanks for pointing this out. Bug is now fixed in both master and devel branches