add sasa_ng to unit test

bytedance · Jan 27, 2024 · b29d0b7 · b29d0b7
1 parent 6ad811a
commit b29d0b7
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/gpu4pyscf/solvent/tests/test_smd.py b/gpu4pyscf/solvent/tests/test_smd.py
@@ -40,12 +40,14 @@ def tearDownModule():
 class KnownValues(unittest.TestCase):
     def test_cds_solvent(self):
         smdobj = smd.SMD(mol)
+        smdobj.sasa_ng = 590
         smdobj.solvent = 'toluene'
         e_cds = smdobj.get_cds()
         assert numpy.abs(e_cds - -0.0013476016530476354) < 1e-8
 
     def test_cds_water(self):
         smdobj = smd.SMD(mol)
+        smdobj.sasa_ng = 590
         smdobj.solvent = 'water'
         e_cds = smdobj.get_cds()
         assert numpy.abs(e_cds - 0.0022903044356530726) < 1e-8
@@ -54,13 +56,15 @@ def test_smd_solvent(self):
         mf = scf.RHF(mol)
         mf = mf.SMD()
         mf.with_solvent.solvent = 'ethanol'
+        mf.with_solvent.sasa_ng = 590
         e_tot = mf.kernel()
         assert numpy.abs(e_tot - -76.075066568) < 2e-4
 
     def test_smd_water(self):
         mf = scf.RHF(mol)
         mf = mf.SMD()
         mf.with_solvent.solvent = 'water'
+        mf.with_solvent.sasa_ng = 590
         e_tot = mf.kernel()
         assert numpy.abs(e_tot - -76.0756052903) < 2e-4