From b4a91d422373a210a338675d2202b4a5ef7ba2f1 Mon Sep 17 00:00:00 2001
From: Ruocheng Han <ruocheng.han@chem.uzh.ch>
Date: Fri, 21 May 2021 12:49:38 +0000
Subject: [PATCH] Update README.md, examples/h2/eneden/eneden.sh,
examples/ch4_50_011/eneden/eneden.sh, examples/ch4_200_031/eneden/eneden.sh
files
---
README.md | 8 ++++++++
examples/ch4_200_031/eneden/eneden.sh | 2 +-
examples/ch4_50_011/eneden/eneden.sh | 2 +-
examples/h2/eneden/eneden.sh | 2 +-
4 files changed, 11 insertions(+), 3 deletions(-)
diff --git a/README.md b/README.md
index a65a008..2bdb29e 100644
--- a/README.md
+++ b/README.md
@@ -166,3 +166,11 @@ MP4(SDTQ): -0.034205101033
~0.1 mH deviation.
+## Scripts
+```bash
+
+```
+
+
+
+
diff --git a/examples/ch4_200_031/eneden/eneden.sh b/examples/ch4_200_031/eneden/eneden.sh
index ad365fe..abc7d8f 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 (summing up of energy density for checking):"
+ echo "Calculated PT$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
diff --git a/examples/ch4_50_011/eneden/eneden.sh b/examples/ch4_50_011/eneden/eneden.sh
index fb7a7e5..016165b 100755
--- a/examples/ch4_50_011/eneden/eneden.sh
+++ b/examples/ch4_50_011/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 PT$n:"
python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_50_011.C.npy $data/$x.npz 0,2500 50_011.C.mp${n}.npy
python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_50_011.H.npy $data/$x.npz 2500,5000 50_011.H.mp${n}.npy
done
diff --git a/examples/h2/eneden/eneden.sh b/examples/h2/eneden/eneden.sh
index 65350df..b4c4256 100755
--- a/examples/h2/eneden/eneden.sh
+++ b/examples/h2/eneden/eneden.sh
@@ -15,6 +15,6 @@ python $codes/int2el_mp4-pytorch.cpu-j.mat.py $data/$x.scf.h5 $data/FCIDUMP_int2
# generate energy density for H
for n in 2 3 4
do
- echo "Calculated MP$n:"
+ echo "Calculated PT$n:"
python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_200_031.H.npy $data/$x.npz 0,70000 200_031.H.mp${n}.npy
done
--
GitLab