Update with how pyscf works now

gayverjr · Apr 13, 2024 · 68435ef · 68435ef
1 parent 2a5448d
commit 68435ef
Showing 1 changed file with 4 additions and 2 deletions.
diff --git a/examples/pyopencap/pyscf/eomea_ccsd.py b/examples/pyopencap/pyscf/eomea_ccsd.py
@@ -246,8 +246,10 @@ def _make_rdm1(d1,t1,t2,r1,r2,l1,state_dm=False):
     l1_curr,l2_curr = myeom.vector_to_amplitudes(l_eom[:,i],myeom.nmo,myeom.nocc)
     dummyR1 = np.zeros(np.shape(r1_curr))
     dummyR2 = np.zeros(np.shape(r2_curr))
-    r1_spin,r2_spin = spatial2spin_ea((r1_curr,dummyR1),(dummyR2,r2_curr,dummyR2,dummyR2))
-    l1_spin,l2_spin = spatial2spin_ea((l1_curr,dummyR1),(dummyR2,l2_curr,dummyR2,dummyR2))
+    r1_spin = spatial2spin_ea((r1_curr,dummyR1))
+    r2_spin=spatial2spin_ea((dummyR2,r2_curr,dummyR2,dummyR2))
+    l1_spin = spatial2spin_ea((l1_curr,dummyR1))
+    l2_spin = spatial2spin_ea((dummyR2,l2_curr,dummyR2,dummyR2))
     r1.append(r1_spin)
     r2.append(r2_spin)
     l1.append(l1_spin)