diff --git a/density_functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py b/density_functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py index 0f62e09..5d27d54 100644 --- a/density_functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py +++ b/density_functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py @@ -62,6 +62,7 @@ class NeuralNumintTest(tf.test.TestCase, parameterized.TestCase): mol.build() mf = dft.RKS(mol) + mf.small_rho_cutoff = 1.e-20 mf._numint = ni mf.run() self.assertAlmostEqual(mf.e_tot, expected_energy, delta=2.e-4) @@ -94,6 +95,7 @@ class NeuralNumintTest(tf.test.TestCase, parameterized.TestCase): mol.build() mf = dft.UKS(mol) + mf.small_rho_cutoff = 1.e-20 mf._numint = ni mf.run() self.assertAlmostEqual(mf.e_tot, expected_energy, delta=2.e-4) @@ -108,6 +110,7 @@ class NeuralNumintTest(tf.test.TestCase, parameterized.TestCase): ni = neural_numint.NeuralNumInt(neural_numint.Functional.DM21) mf = dft.UKS(mol) + mf.small_rho_cutoff = 1.e-20 mf._numint = ni mf.run()