diff --git a/README.md b/README.md index a65a0083060657a33006533bc0ff0af50632fa07..2bdb29e602cab372daa93446b0e1b6663ea47c6e 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 ad365fe1c32fbb72df1683534241c9175ac603bd..abc7d8f65c4db1b22730ce2752644d14fca5959e 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 fb7a7e5fed5cc075db2471c4f48a9b0b97ed8bde..016165baef64caaa20f62d494d422083feb8336a 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 65350df363827e49499c8ca6b7f1d8be8d5c4a3f..b4c42564609073eb4ea875326db55ab20d904167 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