Set small_rho_cutoff in DM21 tests to match pyscf 2.0 behaviour.

PiperOrigin-RevId: 480303500
liameihao · Oct 12, 2022 · a748a7c · a748a7c
1 parent a8dab39
commit a748a7c
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/...functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py b/...functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py
@@ -62,6 +62,7 @@ def test_rks(self, functional, expected_energy):
     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 @@ def test_uks(self, functional, expected_energy):
     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 @@ def test_exported_model(self):
 
     ni = neural_numint.NeuralNumInt(neural_numint.Functional.DM21)
     mf = dft.UKS(mol)
+    mf.small_rho_cutoff = 1.e-20
     mf._numint = ni
     mf.run()