Test UCCSD damping

mkrompiec · Nov 15, 2024 · 07c2f5a · 07c2f5a
1 parent 0d47c7f
commit 07c2f5a
Showing 1 changed file with 15 additions and 1 deletion.
diff --git a/pyscf/cc/test/test_uccsd.py b/pyscf/cc/test/test_uccsd.py
@@ -726,7 +726,21 @@ def test_ao2mo(self):
         self.assertAlmostEqual(abs(eri_incore.OVoo - eri_outcore.OVoo).max(), 0, 12)
         self.assertAlmostEqual(abs(eri_incore.OVvo - eri_outcore.OVvo).max(), 0, 12)
         self.assertAlmostEqual(abs(eri_incore.OVvv - eri_outcore.OVvv).max(), 0, 12)
-
+
+    def test_damping(self):
+        mol = gto.M(
+            atom = 'H 0 0 0; F 0 0 1.1',  # in Angstrom
+            basis = 'ccpvdz',
+            spin=1,
+            charge=-1,
+            symmetry = True,
+            verbose = 0
+        )
+        mf = scf.UHF(mol).run()
+        mycc = cc.UCCSD(mf)
+        mycc.iterative_damping = 0.5
+        mycc.run()
+        self.assertAlmostEqual(mycc.e_tot, -100.07710261186985, 7)
 
 if __name__ == "__main__":
     print("Full Tests for UCCSD")