From dc5980ab7e08a10bb4dae144a494ad9ff5718683 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 31 Jan 2023 08:04:25 -0700 Subject: [PATCH] coments --- examples/QUANTUM/PySCF/pyscf_mdi.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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