Update finite differences to work with new Molecules format

FermiQC · Jul 2, 2022 · ab248fd · ab248fd
1 parent b99886e
commit ab248fd
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/Project.toml b/Project.toml
@@ -17,7 +17,7 @@ TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [compat]
-Molecules = "0.1, 0.2"
+Molecules = "0.1, 0.3"
 GaussianBasis = "^0.3"
 Formatting = "^0.4.1"
 PrettyTables = "1"

diff --git a/src/Tools/FiniteDifferences.jl b/src/Tools/FiniteDifferences.jl
@@ -1,7 +1,10 @@
 function create_displacement(mol, A::Int, i::Int, h)
 
+    disp = zeros(3)
+    disp[i] += h
     new_mol = deepcopy(mol)
-    new_mol.atoms[A].xyz[i] += h
+    a = mol.atoms[A]
+    new_mol.atoms[A] = Atom(a.Z, a.mass, a.xyz + disp)
 
     return new_mol
 end