cleaned up remaining bare excepts

troyvvgroup · Nov 21, 2024 · 5307ba1 · 5307ba1
1 parent 471d9e8
commit 5307ba1
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Showing 3 changed files with 4 additions and 3 deletions.
diff --git a/src/kbe/lo_k.py b/src/kbe/lo_k.py
@@ -212,7 +212,7 @@ def get_pao_native_k(Ciao, S, mol, valence_basis, kpts, ortho=True):
         if ortho:
             try:
                 Cpao[k] = symm_orth_k(cpao_, ovlp=S[k])
-            except:
+            except ValueError:
                 print("Symm orth PAO failed. Switch to cano orth", flush=True)
                 npao0 = cpao_.shape[1]
                 Cpao[k] = cano_orth(cpao_, ovlp=S[k])

diff --git a/src/molbe/lo.py b/src/molbe/lo.py
@@ -203,7 +203,7 @@ def get_pao_native(Ciao, S, mol, valence_basis):
 
     try:
         Cpao = symm_orth(Cpao, ovlp=S)
-    except:
+    except ValueError:
         print("Symm orth PAO failed. Switch to cano orth", flush=True)
         npao0 = Cpao.shape[1]
         Cpao = cano_orth(Cpao, ovlp=S)

diff --git a/src/molbe/solver.py b/src/molbe/solver.py
@@ -979,7 +979,8 @@ def ao2mofn(moish):
                     )
             try:
                 return ao2mo.incore.general(Vos, moish, compact=False)
-            except:
+            except NotImplementedError:
+                # ao2mo.incore.general is not implemented for complex numbers
                 return numpy.einsum(
                     "ijkl,ip,jq,kr,ls->pqrs",
                     Vos,