diff --git a/my_pyscf/tools/molden.py b/my_pyscf/tools/molden.py index 30414e6a..9e25b716 100644 --- a/my_pyscf/tools/molden.py +++ b/my_pyscf/tools/molden.py @@ -41,9 +41,13 @@ def from_si_mcscf (mc, fname, state=None, si=None, cas_natorb=False, cas_mo_ener return from_sa_mcscf (mc, fname, state=state, cas_natorb=cas_natorb, cas_mo_energy=cas_mo_energy, **kwargs) -def from_lasscf (las, fname, state=None, natorb_casdm1=None, **kwargs): +def from_lasscf (las, fname, state=None, natorb_casdm1=None, only_as=False, **kwargs): if state is not None: natorb_casdm1 = las.states_make_casdm1s ()[state].sum (0) mo_coeff, mo_ene, mo_occ = las.canonicalize (natorb_casdm1=natorb_casdm1)[:3] + if only_as: + mo_coeff = mo_coeff[:, las.ncore:las.ncore+las.ncas] + mo_ene = mo_ene[las.ncore:las.ncore+las.ncas] + mo_occ = mo_occ[las.ncore:las.ncore+las.ncas] return from_mo (las.mol, fname, mo_coeff, occ=mo_occ, ene=mo_ene, **kwargs) def from_lassi (lsi, fname, state=0, si=None, opt=1, **kwargs):