diff --git a/pyscf/mcpdft/otfnal.py b/pyscf/mcpdft/otfnal.py index a9581be..095bb29 100644 --- a/pyscf/mcpdft/otfnal.py +++ b/pyscf/mcpdft/otfnal.py @@ -68,6 +68,7 @@ def energy_ot (ot, casdm1s, casdm2, mo_coeff, ncore, max_memory=2000, hermi=1): ni, xctype = ot._numint, ot.xctype if xctype=='HF': return E_ot dens_deriv = ot.dens_deriv + Pi_deriv = ot.Pi_deriv nao = mo_coeff.shape[0] ncas = casdm2.shape[0] @@ -84,7 +85,7 @@ def energy_ot (ot, casdm1s, casdm2, mo_coeff, ncore, max_memory=2000, hermi=1): rho = np.asarray ([m[0] (0, ao, mask, xctype) for m in make_rho]) t0 = logger.timer (ot, 'untransformed density', *t0) Pi = get_ontop_pair_density (ot, rho, ao, cascm2, mo_cas, - dens_deriv, mask) + Pi_deriv, mask) t0 = logger.timer (ot, 'on-top pair density calculation', *t0) if rho.ndim == 2: rho = np.expand_dims (rho, 1)