From 1811a10d1fe7cac0d6ff6cd9b58a6369e389d2c0 Mon Sep 17 00:00:00 2001
From: Ruocheng Han <ruocheng.han@chem.uzh.ch>
Date: Fri, 21 May 2021 09:23:15 +0000
Subject: [PATCH] Update examples/ch4_200_031/eneden/eneden.sh
---
examples/ch4_200_031/eneden/eneden.sh | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/examples/ch4_200_031/eneden/eneden.sh b/examples/ch4_200_031/eneden/eneden.sh
index 0a17f36..ad365fe 100755
--- a/examples/ch4_200_031/eneden/eneden.sh
+++ b/examples/ch4_200_031/eneden/eneden.sh
@@ -16,7 +16,7 @@ python $codes/int2el_mp4-pytorch.cpu-j.mat.py $data/$x.scf.h5 $data/FCIDUMP_int2
# generate energy density for C and H
for n in 2 3 4
do
- echo "Calculated MP$n:"
+ echo "Calculated MP$n (summing up of energy density for checking):"
python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_200_031.C.npy $data/$x.npz 0,70000 200_031.C.mp${n}.npy
python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_200_031.H.npy $data/$x.npz 70000,140000 200_031.H.mp${n}.npy
done
--
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