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deepmodeling
[Feature Request] Automatically have the zbl potential energy decay to 0 at rcut.
Summary
When I use the dp-zbl switch, is it possible to automatically have the zbl potential energy decay to 0 at rcut?
Detailed Description
When we build the zbl potential table, the value of the potential at rcut is often not zero, so I need to write my own interpolation function to make the zbl potential decay to zero at rcut, which will increase the burden of the user, so I want the program to automatically make the potential decay to zero at rcut based on the zbl potential table given by the user.
Further Information, Files, and Links
Suppose my rcut is 6 Ångström.
The result should be like:
And it should not be like:
