Add tests for int1e 2nd derivative and pcm 2nd derivative

bytedance · Jan 23, 2025 · d850694 · d850694
1 parent e003ef5
commit d850694
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Showing 5 changed files with 589 additions and 58 deletions.
diff --git a/gpu4pyscf/gto/tests/test_int1e_grids_ip.py b/gpu4pyscf/gto/tests/test_int1e_grids_ip.py
@@ -364,5 +364,5 @@ def test_int1e_grids_ip1_density_contracted(self):
         cp.testing.assert_allclose(ref_int1e_dA, test_int1e_dA, atol = integral_threshold)
 
 if __name__ == "__main__":
-    print("Full Tests for One Electron Coulomb Integrals")
+    print("Full Tests for One Electron Coulomb Integrals 1st Derivative")
     unittest.main()