breaking: add energy bias to tab potential (#2670)

See #2662.

Forces and virials will be changed accordingly.
One can turn off the new behavior by setting `srtab_add_bias` to False.

---------

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

deepmd/fit/ener.py

@@ -689,12 +689,14 @@ def build(
             outs = tf.reshape(final_layer, [tf.shape(inputs)[0], natoms[0]])
         # add bias
         self.atom_ener_before = outs * atype_filter
-        self.add_type = tf.reshape(
+        # atomic bias energy from data statistics
+        self.atom_bias_ener = tf.reshape(
             tf.nn.embedding_lookup(self.t_bias_atom_e, self.atype_nloc),
             [tf.shape(inputs)[0], tf.reduce_sum(natoms[2 : 2 + ntypes_atom])],
         )
-        outs = outs + self.add_type
+        outs = outs + self.atom_bias_ener
         outs *= atype_filter
+        self.atom_bias_ener *= atype_filter
         self.atom_ener_after = outs
 
         if self.tot_ener_zero:

deepmd/model/ener.py

@@ -58,6 +58,8 @@ class EnerModel(StandardModel):
             The lower boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.
     sw_rmin
             The upper boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.
+    srtab_add_bias : bool
+        Whether add energy bias from the statistics of the data to short-range tabulated atomic energy. It only takes effect when `use_srtab` is provided.
     spin
         spin
     data_stat_nsample
@@ -78,6 +80,7 @@ def __init__(
         smin_alpha: Optional[float] = None,
         sw_rmin: Optional[float] = None,
         sw_rmax: Optional[float] = None,
+        srtab_add_bias: bool = True,
         spin: Optional[Spin] = None,
         data_bias_nsample: int = 10,
         **kwargs,
@@ -96,6 +99,7 @@ def __init__(
             sw_rmin=sw_rmin,
             sw_rmax=sw_rmax,
             spin=spin,
+            srtab_add_bias=srtab_add_bias,
             **kwargs,
         )
         self.numb_fparam = self.fitting.get_numb_fparam()
@@ -263,6 +267,8 @@ def build(
                 sel_a=sel_a,
                 sel_r=sel_r,
             )
+            if self.srtab_add_bias:
+                tab_atom_ener += self.fitting.atom_bias_ener
             energy_diff = tab_atom_ener - tf.reshape(atom_ener, [-1, natoms[0]])
             tab_atom_ener = tf.reshape(sw_lambda, [-1]) * tf.reshape(
                 tab_atom_ener, [-1]

deepmd/model/model.py

@@ -70,6 +70,8 @@ class Model(ABC):
         The lower boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.
     sw_rmin
         The upper boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.
+    srtab_add_bias : bool
+        Whether add energy bias from the statistics of the data to short-range tabulated atomic energy. It only takes effect when `use_srtab` is provided.
     spin
         spin
     compress
@@ -110,6 +112,7 @@ def __init__(
         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,
@@ -137,6 +140,7 @@ def __init__(
             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
 

deepmd/utils/argcheck.py

@@ -762,6 +762,7 @@ def model_args(exclude_hybrid=False):
     doc_smin_alpha = "The short-range tabulated interaction will be swithed according to the distance of the nearest neighbor. This distance is calculated by softmin. This parameter is the decaying parameter in the softmin. It is only required when `use_srtab` is provided."
     doc_sw_rmin = "The lower boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided."
     doc_sw_rmax = "The upper boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided."
+    doc_srtab_add_bias = "Whether add energy bias from the statistics of the data to short-range tabulated atomic energy. It only takes effect when `use_srtab` is provided."
     doc_compress_config = "Model compression configurations"
     doc_spin = "The settings for systems with spin."
     hybrid_models = []
@@ -801,6 +802,13 @@ def model_args(exclude_hybrid=False):
             Argument("smin_alpha", float, optional=True, doc=doc_smin_alpha),
             Argument("sw_rmin", float, optional=True, doc=doc_sw_rmin),
             Argument("sw_rmax", float, optional=True, doc=doc_sw_rmax),
+            Argument(
+                "srtab_add_bias",
+                bool,
+                optional=True,
+                default=True,
+                doc=doc_srtab_add_bias,
+            ),
             Argument(
                 "type_embedding",
                 dict,