feat(tf): pass rcut to PairTab (#3794)

Fix #1895. Fix #1973.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->
## Summary by CodeRabbit

- **New Features**
- Enhanced model configurations with an optional cutoff radius (`rcut`)
for tabulated potentials.
<!-- end of auto-generated comment: release notes by coderabbit.ai -->

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

deepmd/tf/model/ener.py

@@ -16,6 +16,9 @@
 from deepmd.tf.utils.data_system import (
     DeepmdDataSystem,
 )
+from deepmd.tf.utils.pair_tab import (
+    PairTab,
+)
 from deepmd.tf.utils.spin import (
     Spin,
 )
@@ -106,6 +109,16 @@ def __init__(
         self.numb_fparam = self.fitting.get_numb_fparam()
         self.numb_aparam = self.fitting.get_numb_aparam()
 
+        self.srtab_name = use_srtab
+        if self.srtab_name is not None:
+            self.srtab = PairTab(self.srtab_name, rcut=self.get_rcut())
+            self.smin_alpha = smin_alpha
+            self.sw_rmin = sw_rmin
+            self.sw_rmax = sw_rmax
+            self.srtab_add_bias = srtab_add_bias
+        else:
+            self.srtab = None
+
     def get_rcut(self):
         return self.rcut
 

deepmd/tf/model/model.py

@@ -53,9 +53,6 @@
 from deepmd.tf.utils.graph import (
     load_graph_def,
 )
-from deepmd.tf.utils.pair_tab import (
-    PairTab,
-)
 from deepmd.tf.utils.spin import (
     Spin,
 )
@@ -116,11 +113,6 @@ def __init__(
         data_stat_nbatch: int = 10,
         data_bias_nsample: int = 10,
         data_stat_protect: float = 1e-2,
-        use_srtab: Optional[str] = None,
-        smin_alpha: Optional[float] = None,
-        sw_rmin: Optional[float] = None,
-        sw_rmax: Optional[float] = None,
-        srtab_add_bias: bool = True,
         spin: Optional[Spin] = None,
         compress: Optional[dict] = None,
         **kwargs,
@@ -142,15 +134,6 @@ def __init__(
         self.data_stat_nbatch = data_stat_nbatch
         self.data_bias_nsample = data_bias_nsample
         self.data_stat_protect = data_stat_protect
-        self.srtab_name = use_srtab
-        if self.srtab_name is not None:
-            self.srtab = PairTab(self.srtab_name)
-            self.smin_alpha = smin_alpha
-            self.sw_rmin = sw_rmin
-            self.sw_rmax = sw_rmax
-            self.srtab_add_bias = srtab_add_bias
-        else:
-            self.srtab = None
 
     def get_type_map(self) -> list:
         """Get the type map."""

deepmd/tf/model/pairtab.py

@@ -66,7 +66,7 @@ def __init__(
     ):
         super().__init__()
         self.tab_file = tab_file
-        self.tab = PairTab(self.tab_file)
+        self.tab = PairTab(self.tab_file, rcut=rcut)
         self.ntypes = self.tab.ntypes
         self.rcut = rcut
         if isinstance(sel, int):

deepmd/utils/pair_tab.py

@@ -31,6 +31,8 @@ class PairTab:
             The second to the last columes are energies for pairs of certain types.
             For example we have two atom types, 0 and 1.
             The columes from 2nd to 4th are for 0-0, 0-1 and 1-1 correspondingly.
+    rcut : float, optional
+        cutoff raduis for the tabulated potential
     """
 
     def __init__(self, filename: str, rcut: Optional[float] = None) -> None:
@@ -49,6 +51,8 @@ def reinit(self, filename: str, rcut: Optional[float] = None) -> None:
             The second to the last columes are energies for pairs of certain types.
             For example we have two atom types, 0 and 1.
             The columes from 2nd to 4th are for 0-0, 0-1 and 1-1 correspondingly.
+        rcut : float, optional
+            cutoff raduis for the tabulated potential
         """
         if filename is None:
             self.tab_info, self.tab_data = None, None