From 015aee8e2be40b39768cfd01519e25a7db0e9bf1 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Moritz=20R=2E=20Sch=C3=A4fer?=
 <schaefer@theochem.uni-stuttgart.de>
Date: Wed, 3 Apr 2024 11:04:36 +0200
Subject: [PATCH] sketch of energy model

---
 apax/nn/torch/model/gmnn.py | 63 +++++++++++++++++++++++++++++++++++++
 1 file changed, 63 insertions(+)

diff --git a/apax/nn/torch/model/gmnn.py b/apax/nn/torch/model/gmnn.py
index 2ba73072..1c2d39b8 100644
--- a/apax/nn/torch/model/gmnn.py
+++ b/apax/nn/torch/model/gmnn.py
@@ -1,4 +1,6 @@
+from typing import Any
 import einops
+import numpy as np
 import torch
 import torch.nn as nn
 import torch.nn.functional as F
@@ -31,3 +33,64 @@ def forward(
         output = self.scale_shift(h, Z)
 
         return output
+
+
+class EnergyModel(nn.Module):
+    def __init__(
+        self,
+        atomistic_model: AtomisticModel = AtomisticModel(),
+        # corrections: list[EmpiricalEnergyTerm] = field(default_factory=lambda: []),
+        init_box: np.array = np.array([0.0, 0.0, 0.0]),
+        inference_disp_fn: Any = None,
+    ):
+        super().__init__()
+        self.atomistic_model = atomistic_model
+        # self.corrections = corrections
+        self.init_box = init_box
+        self.inference_disp_fn = inference_disp_fn
+
+        if np.all(self.init_box < 1e-6):
+            # gas phase training and predicting
+            displacement_fn = space.free()[0]
+            self.displacement = space.map_bond(displacement_fn)
+        elif self.inference_disp_fn is None:
+            # for training on periodic systems
+            self.displacement = vmap(disp_fn, (0, 0, None, None), 0)
+        else:
+            mappable_displacement_fn = get_disp_fn(self.inference_disp_fn)
+            self.displacement = vmap(mappable_displacement_fn, (0, 0, None, None), 0)
+
+    def forward(
+        self,
+        R: torch.Tensor,
+        Z: torch.Tensor,
+        idx: torch.Tensor,
+        box,
+        offsets,
+        perturbation=None,
+    ):
+        # Distances
+        idx_i, idx_j = idx[0], idx[1]
+
+        # R shape n_atoms x 3
+        R = R.type(torch.float64)
+        Ri = R[idx_i]
+        Rj = R[idx_j]
+
+        # dr_vec shape: neighbors x 3
+        if np.all(self.init_box < 1e-6):
+            dr_vec = self.displacement(Rj, Ri)
+        else:
+            dr_vec = self.displacement(Rj, Ri, perturbation, box)
+            dr_vec += offsets
+
+        # Model Core
+        atomic_energies = self.atomistic_model(dr_vec, Z, idx)
+        total_energy = fp64_sum(atomic_energies)
+
+        # Corrections
+        # for correction in self.corrections:
+        #     energy_correction = correction(dr_vec, Z, idx)
+        #     total_energy = total_energy + energy_correction
+
+        return total_energy
\ No newline at end of file