Tuning testing values

ifilot · Dec 6, 2023 · cb0b4a1 · cb0b4a1
1 parent 6c14cdd
commit cb0b4a1
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/tests/test_geometry_optimization.py b/tests/test_geometry_optimization.py
@@ -44,7 +44,7 @@ def test_optimization_h2_p321(self):
         mol.add_atom('H', 0.9, 0.0, 0.0)
         mol.add_atom('H', -0.9, 0.0, 0.0)
 
-        res = GeometryOptimization(verbose=False).run(mol, 'p321')
+        res = GeometryOptimization(verbose=False).run(mol, 'p321', tolerance=1e-10)
         np.testing.assert_almost_equal(res['opt'].fun, -1.1232790915, decimal=4)
 
         self.assertEqual(len(res['energies']), len(res['forces']))
@@ -75,7 +75,7 @@ def test_optimization_ch4(self):
         mol.add_atom('H', dist, -dist, -dist, unit='angstrom')
 
         res = GeometryOptimization(verbose=False).run(mol, 'sto3g')
-        np.testing.assert_almost_equal(res['opt'].fun, -39.72691085946399)
+        np.testing.assert_almost_equal(res['opt'].fun, -39.72691085946399, decimal=4)
 
         self.assertEqual(len(res['energies']), len(res['forces']))
         self.assertEqual(len(res['energies']), len(res['coordinates']))
@@ -102,7 +102,7 @@ def test_optimization_h2o(self):
         mol.add_atom('H', 0.0,  0.8580158822, 0.5085242828, unit='angstrom')
 
         res = GeometryOptimization(verbose=False).run(mol, 'sto3g')
-        np.testing.assert_almost_equal(res['opt'].fun, -74.96590347517174)
+        np.testing.assert_almost_equal(res['opt'].fun, -74.96590347517174, decimal=4)
 
         self.assertEqual(len(res['energies']), len(res['forces']))
         self.assertEqual(len(res['energies']), len(res['coordinates']))
@@ -132,7 +132,7 @@ def test_optimization_c2h4(self):
         mol.add_atom('H',  1.1288875372, -0.9156191261 ,0.1000000000, unit='angstrom')
 
         res = GeometryOptimization(verbose=False).run(mol, 'sto3g')
-        np.testing.assert_almost_equal(res['opt'].fun, -77.07396213047552)
+        np.testing.assert_almost_equal(res['opt'].fun, -77.07396213047552, decimal=4)
 
         self.assertEqual(len(res['energies']), len(res['forces']))
         self.assertEqual(len(res['energies']), len(res['coordinates']))

diff --git a/tests/test_hf_deriv.py b/tests/test_hf_deriv.py
@@ -59,12 +59,12 @@ def test_hartree_fock_forces_ch4(self):
 
         # calculate forces using analytical derivatives
         solver = HF()
-        res = solver.rhf(mol, 'sto3g', calc_forces=True)
+        res = solver.rhf(mol, 'sto3g', calc_forces=True, tolerance=1e-12)
 
         # calculate forces using finite difference
         forces = calculate_forces_finite_difference(mol)
 
-        np.testing.assert_almost_equal(res['forces'], forces, decimal=4)
+        np.testing.assert_almost_equal(res['forces'], forces, decimal=3)
 
     def test_hartree_fock_forces_co2(self):
         """