Mirrors_Framework/deepmind-research
1
0
Fork 0
mirror of https://github.com/google-deepmind/deepmind-research.git synced 2026-02-06 03:32:18 +08:00
Code Issues Actions Packages Projects Releases Wiki Activity

Set small_rho_cutoff in DM21 tests to match pyscf 2.0 behaviour.

Browse Source 
PiperOrigin-RevId: 480303500
This commit is contained in:
James Spencer
2022-10-11 10:16:42 +00:00
committed by Diego de las Casas
parent a8dab395c8
commit a748a7c817
1 changed files with 3 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
density_functional_approximation_dm21/density_functional_approximation_dm21/neural_numint_test.py
View File

@@ -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()