wb97x

Author: wxj6000

pyscf/dispersion/tests/test_d4.py

@@ -25,7 +25,7 @@ def test_d4_unknown_xc():
 
 def test_d4_energy():
     mol = pyscf.M(atom='H 0 0 0; H 0 0 1')
-    model = DFTD4Dispersion(mol, xc='WB97X')
+    model = DFTD4Dispersion(mol, xc='WB97X-2008')
     out = model.get_dispersion()
     assert abs(out['energy'] - -2.21334459527e-05) < 1e-10
 
@@ -39,7 +39,7 @@ def test_d4_gradients():
 
 def test_d4_with_pbc():
     mol = pyscf.M(atom='H 0 0 0; H 0 0 1', a=np.eye(3)*2)
-    model = DFTD4Dispersion(mol, xc='WB97X')
+    model = DFTD4Dispersion(mol, xc='WB97X-2008')
     out = model.get_dispersion()
     assert abs(out['energy'] - -0.002715970438476524) < 1e-10
 
@@ -48,22 +48,22 @@ def test_d4s_energy():
     '''
     mol = pyscf.M(
         atom="""
-             Na  -1.855282634   3.586705153  -2.417637293 
-             H    4.401780235   0.023388444  -4.954577493 
-             O   -2.987060334   4.762520654   1.270433015 
-             H    0.799808860   1.411034556  -5.046553216 
-             F   -4.206474694   1.842757675   4.550380848 
-             H   -3.543561218  -3.188356651   1.462400217 
-             H    2.700321601   1.068184525  -1.732346503 
-             O    3.731140888  -2.070015433   2.231609376 
-             N   -1.753068192   0.359514171   1.053234061 
-             H    5.417557885  -1.578818300   1.753940027 
-             H   -2.234628682  -2.138565050   4.109222857 
-             Cl   1.015658662  -3.219521545  -3.360509630 
-             B    2.421192557   0.266264350  -3.918624743 
-             B   -3.025260988   2.536678890   2.316649847 
-             N   -2.004389486  -2.292351369   2.197828073 
-             Al   1.122265541  -1.369420070   0.484550554 
+             Na  -1.855282634   3.586705153  -2.417637293
+             H    4.401780235   0.023388444  -4.954577493
+             O   -2.987060334   4.762520654   1.270433015
+             H    0.799808860   1.411034556  -5.046553216
+             F   -4.206474694   1.842757675   4.550380848
+             H   -3.543561218  -3.188356651   1.462400217
+             H    2.700321601   1.068184525  -1.732346503
+             O    3.731140888  -2.070015433   2.231609376
+             N   -1.753068192   0.359514171   1.053234061
+             H    5.417557885  -1.578818300   1.753940027
+             H   -2.234628682  -2.138565050   4.109222857
+             Cl   1.015658662  -3.219521545  -3.360509630
+             B    2.421192557   0.266264350  -3.918624743
+             B   -3.025260988   2.536678890   2.316649847
+             N   -2.004389486  -2.292351369   2.197828073
+             Al   1.122265541  -1.369420070   0.484550554
              """
     )
     model = DFTD4Dispersion(mol, xc="TPSS", version="d4s")
@@ -95,7 +95,7 @@ def test_d4s_gradient():
         spin=1
     )
     ref = np.array(
-        [  
+        [
             [-1.04361222e-04, -1.65054791e-04, -1.36662175e-04],
             [-1.41500522e-03, +1.89282651e-04, +2.16639105e-04],
             [-1.18067839e-04, +4.50543787e-04, +1.50087553e-03],
@@ -118,4 +118,3 @@ def test_d4s_gradient():
     model = DFTD4Dispersion(mol, xc="BLYP", version="d4s")
     out = model.get_dispersion()
     assert np.linalg.norm(out['energy'] - ref) < 1.0e-7
-