compatibility check w/ pyscf-forge pr MatthewRHermes#41

cjknight · Nov 14, 2023 · 6ef6369 · 6ef6369
1 parent c55b891
commit 6ef6369
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/tests/mcpdft/test_cmspdft_tdm_dupe.py b/tests/mcpdft/test_cmspdft_tdm_dupe.py
@@ -23,7 +23,7 @@ def get_furan(iroots=3):
     mf = scf.RHF(mol).run()
     mc = mcpdft.CASSCF(mf,'tPBE', 5, 6, grids_level=1)
     #mc.fcisolver = csf_solver(mol, smult=1, symm='A1')
-    fix_spin_(mc.fcisolver, ss=0)
+    fix_spin_(mc.fcisolver, ss=0, shift=.2)
     mc.fcisolver.wfnsym = 'A1'
     mc = mc.multi_state(weights, 'cms')
     mc.max_cycle_macro = 200