fix vscf test

shuaigroup · Jun 25, 2024 · 0f4ba0b · 0f4ba0b
1 parent 11b4177
commit 0f4ba0b
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Showing 3 changed files with 9 additions and 9 deletions.
diff --git a/renormalizer/tn/tests/test_tn.py b/renormalizer/tn/tests/test_tn.py
@@ -54,7 +54,7 @@ def test_ttno(basis):
     dense = ttno.todense(basis_list)
 
     dense2 = Mpo(Model(basis_list, ham_terms)).todense()
-    np.testing.assert_allclose(dense, dense2)
+    np.testing.assert_allclose(dense, dense2, atol=1e-15)
 
 
 @pytest.mark.parametrize("basis", [basis_binary, basis_multi_basis])

diff --git a/renormalizer/vibration/tests/test_vscf.py b/renormalizer/vibration/tests/test_vscf.py
@@ -32,7 +32,7 @@ def test_harmonic_potential():
     scf = Vscf(model)
     scf.kernel()
     for imode in range(nmodes):
-        assert np.allclose(scf.e[imode]-np.sum(w0)/2, w0[imode]*np.arange(20))
+        np.testing.assert_allclose(scf.e[imode]-np.sum(w0)/2, w0[imode]*np.arange(20), atol=1e-10)
 
 def test_1mr():
     w0 = np.load(os.path.join(cur_dir,"w0.npy"))
@@ -73,9 +73,9 @@ def test_1mr():
     for imode in range(nmodes):
         for icol in range(10):
             try:    
-                assert np.allclose(scf.c[imode][:,icol],
-                    vscf_c_1mr[f"arr_{imode}"][:,icol])
-            except:
-                assert np.allclose(scf.c[imode][:,icol],
-                    -vscf_c_1mr[f"arr_{imode}"][:,icol])
-        assert np.allclose(scf.e[imode], vscf_e_1mr[f"arr_{imode}"])
+                np.testing.assert_allclose(scf.c[imode][:,icol],
+                    vscf_c_1mr[f"arr_{imode}"][:,icol], atol=1e-4)
+            except AssertionError:
+                np.testing.assert_allclose(scf.c[imode][:,icol],
+                    -vscf_c_1mr[f"arr_{imode}"][:,icol], atol=1e-4)
+        np.testing.assert_allclose(scf.e[imode], vscf_e_1mr[f"arr_{imode}"], atol=1e-10)
diff --git a/renormalizer/vibration/vscf.py b/renormalizer/vibration/vscf.py
@@ -30,7 +30,7 @@ def __init__(self, model, mps=None):
             logger.info("load h_mpo form model.mpos")
             self.h_mpo = model.mpos["h_mpo"]
         else:
-            self.h_mpo = Mpo(model)
+            self.h_mpo = Mpo(model, algo="Hopcroft-Karp")
         if mps is None:
             self.mps = Mps.hartree_product_state(self.model, dict())
         else: