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Commit b4a91d42 authored by Ruocheng Han's avatar Ruocheng Han
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Update README.md, examples/h2/eneden/eneden.sh,...

Update README.md, examples/h2/eneden/eneden.sh, examples/ch4_50_011/eneden/eneden.sh, examples/ch4_200_031/eneden/eneden.sh files
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......@@ -166,3 +166,11 @@ MP4(SDTQ): -0.034205101033
~0.1 mH deviation.
## Scripts
```bash
```
......@@ -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
......@@ -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
......@@ -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
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