diff --git a/my_pyscf/mcscf/lasci.py b/my_pyscf/mcscf/lasci.py index bece9c69..cc70d118 100644 --- a/my_pyscf/mcscf/lasci.py +++ b/my_pyscf/mcscf/lasci.py @@ -779,8 +779,11 @@ def run_lasci (las, mo_coeff=None, ci0=None, lroots=None, lweights=None, verbose ci0_i = [c[state] for c in ci0] solver = ImpureProductStateFCISolver (fcisolvers, stdout=las.stdout, lweights=[l[state] for l in lweights], verbose=verbose) - # TODO: better handling of CSF symmetry quantum numbers in general for ix, s in enumerate (solver.fcisolvers): + # Set the calling las objects local bottom-layer fcisolvers to the + # locally-state-averaged ones I just made so that I can more easily get + # locally-state-averaged density matrices after this function exits + las.fciboxes[ix].fcisolvers[state] = s i = sum (ncas_sub[:ix]) j = i + ncas_sub[ix] if orbsym is not None: s.orbsym = orbsym[i:j]