Fix iterative damping for UCCSD and spin!=0

mkrompiec · Nov 15, 2024 · 0d47c7f · 0d47c7f
1 parent db5166c
commit 0d47c7f
Showing 1 changed file with 9 additions and 3 deletions.
diff --git a/pyscf/cc/ccsd.py b/pyscf/cc/ccsd.py
@@ -77,9 +77,15 @@ def kernel(mycc, eris=None, t1=None, t2=None, max_cycle=50, tol=1e-8,
         tmpvec = None
         if mycc.iterative_damping < 1.0:
             alpha = numpy.asarray(mycc.iterative_damping)
-            t1new = (1-alpha) * numpy.asarray(t1) + alpha * numpy.asarray(t1new)
-            t2new *= alpha
-            t2new += (1-alpha) * numpy.asarray(t2)
+            if isinstance(t1, tuple): # e.g. UCCSD
+                t1new = tuple((1-alpha) * numpy.asarray(t1_part) + alpha * numpy.asarray(t1new_part)
+                    for t1_part, t1new_part in zip(t1, t1new))
+                t2new = tuple((1-alpha) * numpy.asarray(t2_part) + alpha * numpy.asarray(t2new_part)
+                    for t2_part, t2new_part in zip(t2, t2new))
+            else:
+                t1new = (1-alpha) * numpy.asarray(t1) + alpha * numpy.asarray(t1new)
+                t2new *= alpha
+                t2new += (1-alpha) * numpy.asarray(t2)
         t1, t2 = t1new, t2new
         t1new = t2new = None
         t1, t2 = mycc.run_diis(t1, t2, istep, normt, eccsd-eold, adiis)