diff --git a/examples/QUANTUM/PySCF/pyscf_mdi.py b/examples/QUANTUM/PySCF/pyscf_mdi.py index 459dc0d419..fc2e448620 100644 --- a/examples/QUANTUM/PySCF/pyscf_mdi.py +++ b/examples/QUANTUM/PySCF/pyscf_mdi.py @@ -71,7 +71,7 @@ xcstr = "wb97x" basis = "6-31+G**" # -------------------------------------------- -# persistent data +# global data # -------------------------------------------- world = 0 @@ -114,7 +114,7 @@ qm_charges = None mm_forces = None -# PySCF internal data +# PySCF internal data to persist state from one step to next dm_previous_exists = 0 dm_previous = None