diff --git a/examples/pyopencap/pyscf/eomea_ccsd.py b/examples/pyopencap/pyscf/eomea_ccsd.py index ff505a61..fb714d65 100644 --- 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)