breaking(pt/dp): tune new sub-structures for DPA2

deepmd/dpmodel/descriptor/dpa2.py

@@ -59,6 +59,9 @@
     DescrptBlockRepformers,
     RepformerLayer,
 )
+from .se_t_tebd import (
+    DescrptBlockSeTTebd,
+)
 
 
 class RepinitArgs:
@@ -75,6 +78,11 @@ def __init__(
         activation_function="tanh",
         resnet_dt: bool = False,
         type_one_side: bool = False,
+        use_three_body: bool = False,
+        three_body_neuron: List[int] = [2, 4, 8],
+        three_body_sel: int = 40,
+        three_body_rcut: float = 4.0,
+        three_body_rcut_smth: float = 0.5,
     ):
         r"""The constructor for the RepinitArgs class which defines the parameters of the repinit block in DPA2 descriptor.
 
@@ -104,6 +112,19 @@ def __init__(
             Whether to use a "Timestep" in the skip connection.
         type_one_side : bool, optional
             Whether to use one-side type embedding.
+        use_three_body : bool, optional
+            Whether to concatenate three-body representation in the output descriptor.
+        three_body_neuron : list, optional
+            Number of neurons in each hidden layers of the three-body embedding net.
+            When two layers are of the same size or one layer is twice as large as the previous layer,
+            a skip connection is built.
+        three_body_sel : int, optional
+            Maximally possible number of selected neighbors in the three-body representation.
+        three_body_rcut : float, optional
+            The cut-off radius in the three-body representation.
+        three_body_rcut_smth : float, optional
+            Where to start smoothing in the three-body representation.
+            For example the 1/r term is smoothed from three_body_rcut to three_body_rcut_smth.
         """
         self.rcut = rcut
         self.rcut_smth = rcut_smth
@@ -116,6 +137,11 @@ def __init__(
         self.activation_function = activation_function
         self.resnet_dt = resnet_dt
         self.type_one_side = type_one_side
+        self.use_three_body = use_three_body
+        self.three_body_neuron = three_body_neuron
+        self.three_body_sel = three_body_sel
+        self.three_body_rcut = three_body_rcut
+        self.three_body_rcut_smth = three_body_rcut_smth
 
     def __getitem__(self, key):
         if hasattr(self, key):
@@ -136,6 +162,11 @@ def serialize(self) -> dict:
             "activation_function": self.activation_function,
             "resnet_dt": self.resnet_dt,
             "type_one_side": self.type_one_side,
+            "use_three_body": self.use_three_body,
+            "three_body_neuron": self.three_body_neuron,
+            "three_body_sel": self.three_body_sel,
+            "three_body_rcut": self.three_body_rcut,
+            "three_body_rcut_smth": self.three_body_rcut_smth,
         }
 
     @classmethod
@@ -172,6 +203,9 @@ def __init__(
         update_residual_init: str = "norm",
         set_davg_zero: bool = True,
         trainable_ln: bool = True,
+        use_sqrt_nnei: bool = True,
+        g1_out_conv: bool = True,
+        g1_out_mlp: bool = True,
         ln_eps: Optional[float] = 1e-5,
     ):
         r"""The constructor for the RepformerArgs class which defines the parameters of the repformer block in DPA2 descriptor.
@@ -236,6 +270,12 @@ def __init__(
             Set the normalization average to zero.
         trainable_ln : bool, optional
             Whether to use trainable shift and scale weights in layer normalization.
+        use_sqrt_nnei : bool, optional
+            Whether to use the square root of the number of neighbors for symmetrization_op normalization instead of using the number of neighbors directly.
+        g1_out_conv : bool, optional
+            Whether to put the convolutional update of g1 separately outside the concatenated MLP update.
+        g1_out_mlp : bool, optional
+            Whether to put the self MLP update of g1 separately outside the concatenated MLP update.
         ln_eps : float, optional
             The epsilon value for layer normalization.
         """
@@ -265,6 +305,9 @@ def __init__(
         self.update_residual_init = update_residual_init
         self.set_davg_zero = set_davg_zero
         self.trainable_ln = trainable_ln
+        self.use_sqrt_nnei = use_sqrt_nnei
+        self.g1_out_conv = g1_out_conv
+        self.g1_out_mlp = g1_out_mlp
         #  to keep consistent with default value in this backends
         if ln_eps is None:
             ln_eps = 1e-5
@@ -304,6 +347,9 @@ def serialize(self) -> dict:
             "update_residual_init": self.update_residual_init,
             "set_davg_zero": self.set_davg_zero,
             "trainable_ln": self.trainable_ln,
+            "use_sqrt_nnei": self.use_sqrt_nnei,
+            "g1_out_conv": self.g1_out_conv,
+            "g1_out_mlp": self.g1_out_mlp,
             "ln_eps": self.ln_eps,
         }
 
@@ -416,6 +462,27 @@ def init_subclass_params(sub_data, sub_class):
             type_one_side=self.repinit_args.type_one_side,
             seed=child_seed(seed, 0),
         )
+        self.use_three_body = self.repinit_args.use_three_body
+        if self.use_three_body:
+            self.repinit_three_body = DescrptBlockSeTTebd(
+                self.repinit_args.three_body_rcut,
+                self.repinit_args.three_body_rcut_smth,
+                self.repinit_args.three_body_sel,
+                ntypes,
+                neuron=self.repinit_args.three_body_neuron,
+                tebd_dim=self.repinit_args.tebd_dim,
+                tebd_input_mode=self.repinit_args.tebd_input_mode,
+                set_davg_zero=self.repinit_args.set_davg_zero,
+                exclude_types=exclude_types,
+                env_protection=env_protection,
+                activation_function=self.repinit_args.activation_function,
+                precision=precision,
+                resnet_dt=self.repinit_args.resnet_dt,
+                smooth=smooth,
+                seed=child_seed(seed, 5),
+            )
+        else:
+            self.repinit_three_body = None
         self.repformers = DescrptBlockRepformers(
             self.repformer_args.rcut,
             self.repformer_args.rcut_smth,
@@ -448,9 +515,27 @@ def init_subclass_params(sub_data, sub_class):
             env_protection=env_protection,
             precision=precision,
             trainable_ln=self.repformer_args.trainable_ln,
+            use_sqrt_nnei=self.repformer_args.use_sqrt_nnei,
+            g1_out_conv=self.repformer_args.g1_out_conv,
+            g1_out_mlp=self.repformer_args.g1_out_mlp,
             ln_eps=self.repformer_args.ln_eps,
             seed=child_seed(seed, 1),
         )
+        self.rcsl_list = [
+            (self.repformers.get_rcut(), self.repformers.get_nsel()),
+            (self.repinit.get_rcut(), self.repinit.get_nsel()),
+        ]
+        if self.use_three_body:
+            self.rcsl_list.append(
+                (self.repinit_three_body.get_rcut(), self.repinit_three_body.get_nsel())
+            )
+        self.rcsl_list.sort()
+        for ii in range(1, len(self.rcsl_list)):
+            assert (
+                self.rcsl_list[ii - 1][1] <= self.rcsl_list[ii][1]
+            ), "rcut and sel are not in the same order"
+        self.rcut_list = [ii[0] for ii in self.rcsl_list]
+        self.nsel_list = [ii[1] for ii in self.rcsl_list]
         self.use_econf_tebd = use_econf_tebd
         self.use_tebd_bias = use_tebd_bias
         self.type_map = type_map
@@ -473,11 +558,16 @@ def init_subclass_params(sub_data, sub_class):
         self.trainable = trainable
         self.add_tebd_to_repinit_out = add_tebd_to_repinit_out
 
-        if self.repinit.dim_out == self.repformers.dim_in:
+        self.repinit_out_dim = self.repinit.dim_out
+        if self.repinit_args.use_three_body:
+            assert self.repinit_three_body is not None
+            self.repinit_out_dim += self.repinit_three_body.dim_out
+
+        if self.repinit_out_dim == self.repformers.dim_in:
             self.g1_shape_tranform = Identity()
         else:
             self.g1_shape_tranform = NativeLayer(
-                self.repinit.dim_out,
+                self.repinit_out_dim,
                 self.repformers.dim_in,
                 bias=False,
                 precision=precision,
@@ -585,6 +675,7 @@ def change_type_map(
         self.ntypes = len(type_map)
         repinit = self.repinit
         repformers = self.repformers
+        repinit_three_body = self.repinit_three_body
         if has_new_type:
             # the avg and std of new types need to be updated
             extend_descrpt_stat(
@@ -601,6 +692,14 @@ def change_type_map(
                 if model_with_new_type_stat is not None
                 else None,
             )
+            if self.use_three_body:
+                extend_descrpt_stat(
+                    repinit_three_body,
+                    type_map,
+                    des_with_stat=model_with_new_type_stat.repinit_three_body
+                    if model_with_new_type_stat is not None
+                    else None,
+                )
         repinit.ntypes = self.ntypes
         repformers.ntypes = self.ntypes
         repinit.reinit_exclude(self.exclude_types)
@@ -609,6 +708,11 @@ def change_type_map(
         repinit["dstd"] = repinit["dstd"][remap_index]
         repformers["davg"] = repformers["davg"][remap_index]
         repformers["dstd"] = repformers["dstd"][remap_index]
+        if self.use_three_body:
+            repinit_three_body.ntypes = self.ntypes
+            repinit_three_body.reinit_exclude(self.exclude_types)
+            repinit_three_body["davg"] = repinit_three_body["davg"][remap_index]
+            repinit_three_body["dstd"] = repinit_three_body["dstd"][remap_index]
 
     @property
     def dim_out(self):
@@ -677,14 +781,15 @@ def call(
             The smooth switch function. shape: nf x nloc x nnei
 
         """
+        use_three_body = self.use_three_body
         nframes, nloc, nnei = nlist.shape
         nall = coord_ext.reshape(nframes, -1).shape[1] // 3
         # nlists
         nlist_dict = build_multiple_neighbor_list(
             coord_ext,
             nlist,
-            [self.repformers.get_rcut(), self.repinit.get_rcut()],
-            [self.repformers.get_nsel(), self.repinit.get_nsel()],
+            self.rcut_list,
+            self.nsel_list,
         )
         # repinit
         g1_ext = self.type_embedding.call()[atype_ext]
@@ -698,6 +803,21 @@ def call(
             g1_ext,
             mapping,
         )
+        if use_three_body:
+            assert self.repinit_three_body is not None
+            g1_three_body, __, __, __, __ = self.repinit_three_body(
+                nlist_dict[
+                    get_multiple_nlist_key(
+                        self.repinit_three_body.get_rcut(),
+                        self.repinit_three_body.get_nsel(),
+                    )
+                ],
+                coord_ext,
+                atype_ext,
+                g1_ext,
+                mapping,
+            )
+            g1 = np.concatenate([g1, g1_three_body], axis=-1)
         # linear to change shape
         g1 = self.g1_shape_tranform(g1)
         if self.add_tebd_to_repinit_out:
@@ -726,10 +846,11 @@ def call(
     def serialize(self) -> dict:
         repinit = self.repinit
         repformers = self.repformers
+        repinit_three_body = self.repinit_three_body
         data = {
             "@class": "Descriptor",
             "type": "dpa2",
-            "@version": 2,
+            "@version": 3,
             "ntypes": self.ntypes,
             "repinit_args": self.repinit_args.serialize(),
             "repformer_args": self.repformer_args.serialize(),
@@ -779,16 +900,43 @@ def serialize(self) -> dict:
                 "repformers_variable": repformers_variable,
             }
         )
+        if self.use_three_body:
+            repinit_three_body_variable = {
+                "embeddings": repinit_three_body.embeddings.serialize(),
+                "env_mat": EnvMat(
+                    repinit_three_body.rcut, repinit_three_body.rcut_smth
+                ).serialize(),
+                "@variables": {
+                    "davg": repinit_three_body["davg"],
+                    "dstd": repinit_three_body["dstd"],
+                },
+            }
+            if repinit_three_body.tebd_input_mode in ["strip"]:
+                repinit_three_body_variable.update(
+                    {
+                        "embeddings_strip": repinit_three_body.embeddings_strip.serialize()
+                    }
+                )
+            data.update(
+                {
+                    "repinit_three_body_variable": repinit_three_body_variable,
+                }
+            )
         return data
 
     @classmethod
     def deserialize(cls, data: dict) -> "DescrptDPA2":
         data = data.copy()
-        check_version_compatibility(data.pop("@version"), 2, 1)
+        check_version_compatibility(data.pop("@version"), 3, 3)
         data.pop("@class")
         data.pop("type")
         repinit_variable = data.pop("repinit_variable").copy()
         repformers_variable = data.pop("repformers_variable").copy()
+        repinit_three_body_variable = (
+            data.pop("repinit_three_body_variable").copy()
+            if "repinit_three_body_variable" in data
+            else None
+        )
         type_embedding = data.pop("type_embedding")
         g1_shape_tranform = data.pop("g1_shape_tranform")
         tebd_transform = data.pop("tebd_transform", None)
@@ -820,6 +968,21 @@ def deserialize(cls, data: dict) -> "DescrptDPA2":
         obj.repinit["davg"] = statistic_repinit["davg"]
         obj.repinit["dstd"] = statistic_repinit["dstd"]
 
+        if data["repinit"].use_three_body:
+            # deserialize repinit_three_body
+            statistic_repinit_three_body = repinit_three_body_variable.pop("@variables")
+            env_mat = repinit_three_body_variable.pop("env_mat")
+            tebd_input_mode = data["repinit"].tebd_input_mode
+            obj.repinit_three_body.embeddings = NetworkCollection.deserialize(
+                repinit_three_body_variable.pop("embeddings")
+            )
+            if tebd_input_mode in ["strip"]:
+                obj.repinit_three_body.embeddings_strip = NetworkCollection.deserialize(
+                    repinit_three_body_variable.pop("embeddings_strip")
+                )
+            obj.repinit_three_body["davg"] = statistic_repinit_three_body["davg"]
+            obj.repinit_three_body["dstd"] = statistic_repinit_three_body["dstd"]
+
         # deserialize repformers
         statistic_repformers = repformers_variable.pop("@variables")
         env_mat = repformers_variable.pop("env_mat")