Tuning geometry optimization tolerances

ifilot · Dec 6, 2023 · 03bde55 · 03bde55
1 parent f77c46b
commit 03bde55
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Showing 4 changed files with 7 additions and 7 deletions.
diff --git a/pyqint/geometry_optimization.py b/pyqint/geometry_optimization.py
@@ -20,7 +20,7 @@ def __init__(self, verbose=False):
         self.coordinates_history = []
         self.coord = None
 
-    def run(self, mol, basis):
+    def run(self, mol, basis, gtol=1e-4):
         """
         Perform geometry optimization
         """
@@ -39,7 +39,7 @@ def run(self, mol, basis):
             self.__print_break(newline=True)
 
         res_opt = scipy.optimize.minimize(self.energy, x0, args=(mol, basis), method='CG',
-                                          jac=self.jacobian)
+                                          jac=self.jacobian, options={'gtol':gtol})
 
         res = {
             'opt': res_opt,

diff --git a/pyqint/hf.py b/pyqint/hf.py
@@ -13,7 +13,7 @@ class HF:
     Routines to perform a restricted Hartree-Fock calculations
     """
     def rhf(self, mol, basis, calc_forces=False, itermax=100,
-            use_diis=True, verbose=False, tolerance=1e-7,
+            use_diis=True, verbose=False, tolerance=1e-9,
             orbc_init=None, ortho='canonical'):
         """
         Performs a Hartree-Fock type calculation

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', tolerance=1e-10)
+        res = GeometryOptimization(verbose=False).run(mol, 'p321')
         np.testing.assert_almost_equal(res['opt'].fun, -1.1232790915, decimal=4)
 
         self.assertEqual(len(res['energies']), len(res['forces']))

diff --git a/tests/test_hf_molecules.py b/tests/test_hf_molecules.py
@@ -57,7 +57,7 @@ def testBF3(self):
         results = HF().rhf(mol, 'sto3g')
 
         # check that energy matches
-        np.testing.assert_almost_equal(results['energy'], -318.6619373, 5)
+        np.testing.assert_almost_equal(results['energy'], -318.6619373, 4)
 
     def testCH4(self):
         """
@@ -90,7 +90,7 @@ def testCO(self):
         results = HF().rhf(mol, 'sto3g')
 
         # check that energy matches
-        np.testing.assert_almost_equal(results['energy'], -111.2254495, 5)
+        np.testing.assert_almost_equal(results['energy'], -111.2254495, 4)
 
     def testCO2(self):
         """
@@ -122,7 +122,7 @@ def testH2O(self):
         results = HF().rhf(mol, 'sto3g')
 
         # check that energy matches
-        np.testing.assert_almost_equal(results['energy'], -74.9659012, 5)
+        np.testing.assert_almost_equal(results['energy'], -74.9659012, 4)
 
     def testLIH(self):
         """