refactor: extract np.asarray into reshape utility

qiskit-community · Sep 1, 2022 · e048860 · e048860
1 parent 81d2534
commit e048860
Showing 1 changed file with 14 additions and 15 deletions.
diff --git a/qiskit_nature/second_q/formats/qcschema_translator.py b/qiskit_nature/second_q/formats/qcschema_translator.py
@@ -73,33 +73,32 @@ def qcschema_to_problem(
     basis_transform: ElectronicBasisTransform | None = None
 
     def reshape_2(arr, dim, dim_2=None):
-        return arr.reshape((dim, dim_2 if dim_2 is not None else dim))
+        return np.asarray(arr).reshape((dim, dim_2 if dim_2 is not None else dim))
 
     def reshape_4(arr, dim):
-        return arr.reshape((dim,) * 4)
+        return np.asarray(arr).reshape((dim,) * 4)
 
     if qcschema.wavefunction.scf_fock_a is not None:
         # TODO: deal with this properly
-        hij = np.asarray(qcschema.wavefunction.scf_fock_a)
-        nao = int(np.sqrt(len(hij)))
-        hij = reshape_2(hij, nao)
+        nao = int(np.sqrt(len(qcschema.wavefunction.scf_fock_a)))
+        hij = reshape_2(qcschema.wavefunction.scf_fock_a, nao)
 
     if qcschema.wavefunction.scf_fock_b is not None:
-        hij_b = reshape_2(np.asarray(qcschema.wavefunction.scf_fock_b), nao)
+        hij_b = reshape_2(qcschema.wavefunction.scf_fock_b, nao)
 
     if hij is not None:
         one_body_ao = OneBodyElectronicIntegrals(ElectronicBasis.AO, (hij, hij_b))
         ints.append(one_body_ao)
 
     if qcschema.wavefunction.scf_eri is not None:
-        eri = reshape_4(np.asarray(qcschema.wavefunction.scf_eri), nao)
+        eri = reshape_4(qcschema.wavefunction.scf_eri, nao)
         two_body_ao = TwoBodyElectronicIntegrals(ElectronicBasis.AO, (eri, None, None, None))
         ints.append(two_body_ao)
 
     if qcschema.wavefunction.scf_orbitals_a is not None:
-        coeff_a = reshape_2(np.asarray(qcschema.wavefunction.scf_orbitals_a), nao, nmo)
+        coeff_a = reshape_2(qcschema.wavefunction.scf_orbitals_a, nao, nmo)
     if qcschema.wavefunction.scf_orbitals_b is not None:
-        coeff_b = reshape_2(np.asarray(qcschema.wavefunction.scf_orbitals_b), nao, nmo)
+        coeff_b = reshape_2(qcschema.wavefunction.scf_orbitals_b, nao, nmo)
 
     if coeff_a is not None:
         basis_transform = ElectronicBasisTransform(
@@ -117,10 +116,10 @@ def reshape_4(arr, dim):
     two_body_mo: TwoBodyElectronicIntegrals
 
     if qcschema.wavefunction.scf_fock_mo_a is not None:
-        hij_mo = reshape_2(np.asarray(qcschema.wavefunction.scf_fock_mo_a), nmo)
+        hij_mo = reshape_2(qcschema.wavefunction.scf_fock_mo_a, nmo)
 
     if qcschema.wavefunction.scf_fock_mo_b is not None:
-        hij_mo_b = reshape_2(np.asarray(qcschema.wavefunction.scf_fock_mo_b), nmo)
+        hij_mo_b = reshape_2(qcschema.wavefunction.scf_fock_mo_b, nmo)
 
     if hij_mo is not None:
         one_body_mo = OneBodyElectronicIntegrals(ElectronicBasis.MO, (hij_mo, hij_mo_b))
@@ -135,16 +134,16 @@ def reshape_4(arr, dim):
         ints.append(one_body_mo)
 
     if qcschema.wavefunction.scf_eri_mo_aa is not None:
-        eri_mo = reshape_4(np.asarray(qcschema.wavefunction.scf_eri_mo_aa), nmo)
+        eri_mo = reshape_4(qcschema.wavefunction.scf_eri_mo_aa, nmo)
 
     if qcschema.wavefunction.scf_eri_mo_ba is not None:
-        eri_mo_ba = reshape_4(np.asarray(qcschema.wavefunction.scf_eri_mo_ba), nmo)
+        eri_mo_ba = reshape_4(qcschema.wavefunction.scf_eri_mo_ba, nmo)
 
     if qcschema.wavefunction.scf_eri_mo_bb is not None:
-        eri_mo_bb = reshape_4(np.asarray(qcschema.wavefunction.scf_eri_mo_bb), nmo)
+        eri_mo_bb = reshape_4(qcschema.wavefunction.scf_eri_mo_bb, nmo)
 
     if qcschema.wavefunction.scf_eri_mo_ab is not None:
-        eri_mo_ab = reshape_4(np.asarray(qcschema.wavefunction.scf_eri_mo_ab), nmo)
+        eri_mo_ab = reshape_4(qcschema.wavefunction.scf_eri_mo_ab, nmo)
 
     if eri_mo is not None:
         two_body_mo = TwoBodyElectronicIntegrals(