grad=True

wxj6000 · wxj6000 · commit fb407a280520 · 2025-05-11T17:08:00.000-07:00
diff --git a/pyscf/dispersion/tests/test_d4.py b/pyscf/dispersion/tests/test_d4.py
@@ -116,5 +116,5 @@ def test_d4s_gradient():
     )
 
     model = DFTD4Dispersion(mol, xc="BLYP", version="d4s")
-    out = model.get_dispersion()
+    out = model.get_dispersion(grad=True)
     assert np.linalg.norm(out['gradient'] - ref) < 1.0e-7

Original file line number	Diff line number	Diff line change
`@@ -116,5 +116,5 @@ def test_d4s_gradient():`
`116`	`116`	`)`
`117`	`117`
`118`	`118`	`model = DFTD4Dispersion(mol, xc="BLYP", version="d4s")`
`119`		`- out = model.get_dispersion()`
	`119`	`+ out = model.get_dispersion(grad=True)`
`120`	`120`	`assert np.linalg.norm(out['gradient'] - ref) < 1.0e-7`