Closed njzjz closed 1 month ago
The recent changes introduce an additional rcut
parameter to the PairTab
constructor in multiple files within the deepmd
module. This enhancement ensures the short-range table's validity and smooths the potential at the cutoff distance. It also addresses the requirement for the ZBL potential to decay to zero at rcut
.
Files | Change Summary |
---|---|
deepmd/tf/model/model.py |
Updated Model class constructor to pass rcut to PairTab . |
deepmd/tf/model/pairtab.py |
Modified SomeClass constructor to include rcut in PairTab initialization. |
deepmd/utils/pair_tab.py |
Added rcut parameter to PairTab class constructor and reinit function. |
deepmd/tf/model/ener.py |
Enhanced SomeClass constructor to handle srtab_name and initialize related attributes including rcut . |
Objective | Addressed | Explanation |
---|---|---|
Validity check of the short-range table and smoothing it (#1895 ) |
✅ | |
Automatically decay ZBL potential energy to zero at rcut (#1973 ) |
✅ |
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Fix #1895. Fix #1973.
Summary by CodeRabbit
rcut
) for tabulated potentials.