test for custom basis

qiboteam · Dec 18, 2023 · e59f884 · e59f884
1 parent fe586a0
commit e59f884
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Showing 2 changed files with 7 additions and 1 deletion.
diff --git a/src/qibochem/driver/molecule.py b/src/qibochem/driver/molecule.py
@@ -374,7 +374,7 @@ def hamiltonian(
         if ham_type in ("s", "sym"):
             # Qibo SymbolicHamiltonian
             return symbolic_hamiltonian(ham)
-        raise NameError(f"Unknown {ham_type}!")  # Shouldn't ever reach here
+        # raise NameError(f"Unknown {ham_type}!")  # Shouldn't ever reach here
 
     @staticmethod
     def eigenvalues(hamiltonian):

diff --git a/tests/test_molecule.py b/tests/test_molecule.py
@@ -41,6 +41,12 @@ def test_run_pyscf_molecule_xyz():
     assert lih.e_hf == pytest.approx(lih_ref_energy)
 
 
+def test_molecule_custom_basis():
+    mol = Molecule([("Li", (0.0, 0.0, 0.0)), ("H", (0.0, 0.0, 1.2))], 0, 1, "6-31g")
+    mol.run_pyscf()
+    assert np.isclose(mol.e_hf, -7.94129296352493)
+
+
 def test_hf_embedding_1():
     mol = Molecule([("Li", (0.0, 0.0, 0.0)), ("H", (0.0, 0.0, 1.2))])
     mol.run_pyscf()