diff --git a/gpu4pyscf/df/hessian/rks.py b/gpu4pyscf/df/hessian/rks.py index e0d5cd90..59945df3 100644 --- a/gpu4pyscf/df/hessian/rks.py +++ b/gpu4pyscf/df/hessian/rks.py @@ -46,7 +46,7 @@ def partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, mocc = mo_coeff[:,mo_occ>0] dm0 = numpy.dot(mocc, mocc.T) * 2 - if mf.nlc != '': + if mf.do_nlc(): raise NotImplementedError omega, alpha, hyb = mf._numint.rsh_and_hybrid_coeff(mf.xc, spin=mol.spin) diff --git a/gpu4pyscf/df/hessian/uks.py b/gpu4pyscf/df/hessian/uks.py index 059f571c..83f98fc6 100644 --- a/gpu4pyscf/df/hessian/uks.py +++ b/gpu4pyscf/df/hessian/uks.py @@ -48,7 +48,7 @@ def partial_hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, moccb = mo_coeff[1][:,mo_occ[1]>0] dm0a = numpy.dot(mocca, mocca.T) dm0b = numpy.dot(moccb, moccb.T) - if mf.nlc != '': + if mf.do_nlc(): raise NotImplementedError omega, alpha, hyb = mf._numint.rsh_and_hybrid_coeff(mf.xc, spin=mol.spin)