From e88678d5de37b3af1199b90c8111063ee1fd5dc7 Mon Sep 17 00:00:00 2001
From: Ruocheng Han <ruocheng.han@chem.uzh.ch>
Date: Wed, 2 Jun 2021 12:57:58 +0100
Subject: [PATCH] author info

---
 codes/eneden/Ajb_mpn.pytorch.py              | 9 +++++++++
 codes/eneden/int2el_mp2-pytorch.cpu.py       | 9 +++++++++
 codes/eneden/int2el_mp2-pytorch.gpu.py       | 9 +++++++++
 codes/eneden/int2el_mp3-pytorch.cpu.py       | 9 +++++++++
 codes/eneden/int2el_mp3-pytorch.gpu.py       | 9 +++++++++
 codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py | 9 +++++++++
 codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py | 9 +++++++++
 codes/eneden/prepare_Ajb.cpu.py              | 9 +++++++++
 codes/eneden/prepare_Ajb.gpu.py              | 9 +++++++++
 codes/eneden/rho_calcu.py                    | 9 +++++++++
 codes/prep/Becke_grid.py                     | 9 +++++++++
 codes/prep/mdf_hdf5_molden.py                | 9 +++++++++
 codes/prep/read_fcidump-psi4.py              | 9 +++++++++
 codes/prep/read_fcidump-psi4_mem.py          | 9 +++++++++
 codes/prep/read_wfn.py                       | 9 +++++++++
 codes/prep/rho_Becke_grid.py                 | 9 +++++++++
 codes/prep/rho_calcu.py                      | 9 +++++++++
 examples/ch4_200_031/eneden/eneden.sh        | 9 +++++++++
 examples/ch4_200_031/prep/mlcorr_prep.sh     | 9 +++++++++
 examples/ch4_50_011/eneden/eneden.sh         | 9 +++++++++
 examples/ch4_50_011/prep/mlcorr_prep.sh      | 9 +++++++++
 examples/h2/eneden/eneden.sh                 | 9 +++++++++
 examples/h2/prep/mlcorr_prep.sh              | 9 +++++++++
 23 files changed, 207 insertions(+)

diff --git a/codes/eneden/Ajb_mpn.pytorch.py b/codes/eneden/Ajb_mpn.pytorch.py
index 9495760..c45ec81 100644
--- a/codes/eneden/Ajb_mpn.pytorch.py
+++ b/codes/eneden/Ajb_mpn.pytorch.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/int2el_mp2-pytorch.cpu.py b/codes/eneden/int2el_mp2-pytorch.cpu.py
index 78fb85a..6b29001 100644
--- a/codes/eneden/int2el_mp2-pytorch.cpu.py
+++ b/codes/eneden/int2el_mp2-pytorch.cpu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/int2el_mp2-pytorch.gpu.py b/codes/eneden/int2el_mp2-pytorch.gpu.py
index c6e4ea2..26853f9 100644
--- a/codes/eneden/int2el_mp2-pytorch.gpu.py
+++ b/codes/eneden/int2el_mp2-pytorch.gpu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/int2el_mp3-pytorch.cpu.py b/codes/eneden/int2el_mp3-pytorch.cpu.py
index 43a7ecb..d107c4e 100644
--- a/codes/eneden/int2el_mp3-pytorch.cpu.py
+++ b/codes/eneden/int2el_mp3-pytorch.cpu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/int2el_mp3-pytorch.gpu.py b/codes/eneden/int2el_mp3-pytorch.gpu.py
index bb46472..81233fb 100644
--- a/codes/eneden/int2el_mp3-pytorch.gpu.py
+++ b/codes/eneden/int2el_mp3-pytorch.gpu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py b/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py
index 79c7574..8c30e53 100644
--- a/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py
+++ b/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py b/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py
index fc06f13..3e10eb2 100644
--- a/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py
+++ b/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/prepare_Ajb.cpu.py b/codes/eneden/prepare_Ajb.cpu.py
index 6e40749..867fa41 100644
--- a/codes/eneden/prepare_Ajb.cpu.py
+++ b/codes/eneden/prepare_Ajb.cpu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/prepare_Ajb.gpu.py b/codes/eneden/prepare_Ajb.gpu.py
index 1d241f3..b11970c 100644
--- a/codes/eneden/prepare_Ajb.gpu.py
+++ b/codes/eneden/prepare_Ajb.gpu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/eneden/rho_calcu.py b/codes/eneden/rho_calcu.py
index aa9637c..86db9c5 100644
--- a/codes/eneden/rho_calcu.py
+++ b/codes/eneden/rho_calcu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import os
 import sys
diff --git a/codes/prep/Becke_grid.py b/codes/prep/Becke_grid.py
index 3d99278..5964a40 100644
--- a/codes/prep/Becke_grid.py
+++ b/codes/prep/Becke_grid.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/prep/mdf_hdf5_molden.py b/codes/prep/mdf_hdf5_molden.py
index eae1784..ac1c90d 100644
--- a/codes/prep/mdf_hdf5_molden.py
+++ b/codes/prep/mdf_hdf5_molden.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/prep/read_fcidump-psi4.py b/codes/prep/read_fcidump-psi4.py
index ee45355..e1c04fa 100644
--- a/codes/prep/read_fcidump-psi4.py
+++ b/codes/prep/read_fcidump-psi4.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/prep/read_fcidump-psi4_mem.py b/codes/prep/read_fcidump-psi4_mem.py
index cd4a31d..dcf5336 100644
--- a/codes/prep/read_fcidump-psi4_mem.py
+++ b/codes/prep/read_fcidump-psi4_mem.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/prep/read_wfn.py b/codes/prep/read_wfn.py
index ae9c1c4..083cdda 100644
--- a/codes/prep/read_wfn.py
+++ b/codes/prep/read_wfn.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import sys
 import os
diff --git a/codes/prep/rho_Becke_grid.py b/codes/prep/rho_Becke_grid.py
index 21f390a..3c67ac6 100644
--- a/codes/prep/rho_Becke_grid.py
+++ b/codes/prep/rho_Becke_grid.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import os
 import sys
diff --git a/codes/prep/rho_calcu.py b/codes/prep/rho_calcu.py
index aa9637c..86db9c5 100644
--- a/codes/prep/rho_calcu.py
+++ b/codes/prep/rho_calcu.py
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 import numpy as np
 import os
 import sys
diff --git a/examples/ch4_200_031/eneden/eneden.sh b/examples/ch4_200_031/eneden/eneden.sh
index abc7d8f..86b5766 100755
--- a/examples/ch4_200_031/eneden/eneden.sh
+++ b/examples/ch4_200_031/eneden/eneden.sh
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 #! /bin/bash
 
 x=$1
diff --git a/examples/ch4_200_031/prep/mlcorr_prep.sh b/examples/ch4_200_031/prep/mlcorr_prep.sh
index d7fcca1..be5f314 100755
--- a/examples/ch4_200_031/prep/mlcorr_prep.sh
+++ b/examples/ch4_200_031/prep/mlcorr_prep.sh
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 #! /bin/bash
 
 x=$1
diff --git a/examples/ch4_50_011/eneden/eneden.sh b/examples/ch4_50_011/eneden/eneden.sh
index 016165b..c1e5e2c 100755
--- a/examples/ch4_50_011/eneden/eneden.sh
+++ b/examples/ch4_50_011/eneden/eneden.sh
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 #! /bin/bash
 
 x=$1
diff --git a/examples/ch4_50_011/prep/mlcorr_prep.sh b/examples/ch4_50_011/prep/mlcorr_prep.sh
index d7fcca1..be5f314 100755
--- a/examples/ch4_50_011/prep/mlcorr_prep.sh
+++ b/examples/ch4_50_011/prep/mlcorr_prep.sh
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 #! /bin/bash
 
 x=$1
diff --git a/examples/h2/eneden/eneden.sh b/examples/h2/eneden/eneden.sh
index b4c4256..4f248b8 100755
--- a/examples/h2/eneden/eneden.sh
+++ b/examples/h2/eneden/eneden.sh
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 #! /bin/bash
 
 x=$1
diff --git a/examples/h2/prep/mlcorr_prep.sh b/examples/h2/prep/mlcorr_prep.sh
index d7fcca1..be5f314 100755
--- a/examples/h2/prep/mlcorr_prep.sh
+++ b/examples/h2/prep/mlcorr_prep.sh
@@ -1,3 +1,12 @@
+"""
+MPn energy density generator
+https://gitlab.uzh.ch/lubergroup/energydensity
+
+Info:
+02/06/2021 : Ruocheng Han
+"""
+
+
 #! /bin/bash
 
 x=$1
-- 
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