Bring new_zeros back (#353)

torchani/aev.py

@@ -138,7 +138,7 @@ def neighbor_pairs(padding_mask, coordinates, cell, shifts, cutoff):
 
     # Step 2: center cell
     p1_center, p2_center = torch.combinations(all_atoms).unbind(-1)
-    shifts_center = torch.zeros((p1_center.shape[0], 3), dtype=shifts.dtype, device=shifts.device)
+    shifts_center = shifts.new_zeros((p1_center.shape[0], 3))
 
     # Step 3: cells with shifts
     # shape convention (shift index, molecule index, atom index, 3)
@@ -205,7 +205,7 @@ def convert_pair_index(index):
 def cumsum_from_zero(input_):
     # type: (torch.Tensor) -> torch.Tensor
     cumsum = torch.cumsum(input_, dim=0)
-    cumsum = torch.cat([torch.tensor([0], dtype=input_.dtype, device=input_.device), cumsum[:-1]])
+    cumsum = torch.cat([input_.new_zeros(1), cumsum[:-1]])
     return cumsum
 
 
@@ -275,7 +275,7 @@ def compute_aev(species, coordinates, cell, shifts, triu_index, constants, sizes
 
     # compute radial aev
     radial_terms_ = radial_terms(Rcr, EtaR, ShfR, distances)
-    radial_aev = torch.zeros((num_molecules * num_atoms * num_species, radial_sublength), dtype=radial_terms_.dtype, device=radial_terms_.device)
+    radial_aev = radial_terms_.new_zeros((num_molecules * num_atoms * num_species, radial_sublength))
     index1 = atom_index1 * num_species + species2
     index2 = atom_index2 * num_species + species1
     radial_aev.index_add_(0, index1, radial_terms_)
@@ -298,7 +298,7 @@ def compute_aev(species, coordinates, cell, shifts, triu_index, constants, sizes
     species1_ = torch.where(sign1 == 1, species2[pair_index1], species1[pair_index1])
     species2_ = torch.where(sign2 == 1, species2[pair_index2], species1[pair_index2])
     angular_terms_ = angular_terms(Rca, ShfZ, EtaA, Zeta, ShfA, vec1, vec2)
-    angular_aev = torch.zeros((num_molecules * num_atoms * num_species_pairs, angular_sublength), dtype=angular_terms_.dtype, device=angular_terms_.device)
+    angular_aev = angular_terms_.new_zeros((num_molecules * num_atoms * num_species_pairs, angular_sublength))
     index = central_atom_index * num_species_pairs + triu_index[species1_, species2_]
     angular_aev.index_add_(0, index, angular_terms_)
     angular_aev = angular_aev.reshape(num_molecules, num_atoms, angular_length)