accelerate non-consistent calculation by tagging mo_coeff to dm

ajz34 · May 22, 2021 · 1ed9f1c · 1ed9f1c
1 parent e3a01eb
commit 1ed9f1c
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/pyscf/dh/rdfdh.py b/pyscf/dh/rdfdh.py
@@ -48,6 +48,7 @@ def energy_elec_nc(mf: RDFDH, mo_coeff=None, h1e=None, vhf=None, restricted=True
         else:
             mo_occ = scf.uhf.get_occ(mf.mf_s)
     dm = mf.mf_s.make_rdm1(mo_coeff, mo_occ)
+    dm = lib.tag_array(dm, mo_coeff=mo_coeff, mo_occ=mo_occ)
     eng_nc = mf.mf_n.energy_elec(dm=dm, h1e=h1e, vhf=vhf)
     return eng_nc