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https://docs.python.org/zh-cn/3/howto/argparse.html

argparse 模块是python标准库中推荐的命令行解析模块（getopt()和被弃用的optparse()均可完成同样的任务）

case1: prog.py文档的内容
import argparse
parser=argparse.ArgumentParser() #argparse 模块可以提供很好的帮助信息
parser.parse_args()

运行：
python3 prog.py
python3 prog.py --help
python3 prog.py --verbose
python3 prog.py foo

case2:
import argparse
parser=argparse.ArgumenParser()
parser.add_argument("echo") #add_argument() 用于指定程序能够接受哪些命令行选项
args=parser.parse_args()
print(args.echo)

使用intel MKL+intel MPI+icc+ifort或openmpi-3.1.4+gcc+gfortran+intel MKL安装qe-6.8
声明intel的库
source /opt/intel2019/mkl/bin/mklvars.sh intel64 intel mkl 数学库
source /opt/intel2019/impi/2019.5.281/intel64/bin/mpivars.sh intel MPI
source /opt/intel2019/compilers_and_libraries/linux/bin/compilervars.sh intel64 intel 编译器

如果使用openmpi 系列的，只需要声明 intel mkl数学库即可
但是intel mpi编译出来的qe会快一些

./configure --prefix=/home/qe
make all install

make.inc 文件中的编译选项为：
MPIF90=mpiifort
F90=ifort
CC=icc

或：
MPIF90 = mpif90
F90 = gfortran
CC = gcc

BLAS_LIBS = -lmkl_gf_lp64 -lmkl_sequential -lmkl_core

SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

最后，使用pslibrary，atomic模块 ld1.x程序 生成相应的赝势文件，
修改QE_path中的安装包的路径
./make_all_ps
./make_all_test （对生成的赝势文件进行测试，该步骤耗时较长）

PS:使用openmpi编译的方式，赝势文件可以顺利生成，使用intel mkl 2019编译的方式，未能顺利生成，但intel mkl 2015可以。
使用intel mpi 有时会出现莫名的错误。

使用lammps生成的dump文档
https://drive.google.com/file/d/140yE0EVkka8y2JY97k2SY0S8gurZhS2P/view?usp=sharing
需要将此文档按照行数，每读取159行就写入一个新的文档中。
该文档格式为：
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
150
ITEM: BOX BOUNDS pp pp pp
-1.5138099999999999e-01 1.8002518999999999e+01
-2.4489200000000000e-01 1.7909008000000000e+01
-2.0478199999999999e-01 1.7949117999999999e+01
ITEM: ATOMS id type x y z q
19 2 -0.085841 7.20676 2.10584 -0.0427565
20 2 1.05994 6.26997 2.10911 -0.045903
135 1 4.27784 0.051151 1.88886 0.0747617
144 1 7.76158 7.96408 -0.170486 0.0464191
1 2 14.8389 5.32602 0.995548 -0.0769456
31 2 15.0179 8.7601 2.33786 -0.0704863
47 2 10.734 4.62718 1.4726 -0.120176
48 2 11.5617 5.00211 0.30436 -0.0718214
145 1 16.3591 1.69881 1.45761 0.065966
146 1 16.5266 1.31255 0.849029 0.102914
136 1 3.97997 17.8399 1.3183 0.0349043
5 2 9.04899 14.6404 0.65452 -0.119413
6 2 9.69562 13.5339 1.39471 -0.13583
43 2 16.396 12.6473 0.023422 -0.0997437
89 1 15.8222 14.5593 1.37547 0.17025
90 1 15.5735 15.1996 1.65087 -0.0343828
97 1 10.3108 17.2396 1.74802 -0.00834393
98 1 10.3132 16.854 1.11643 0.09383
125 1 12.4779 12.2967 2.07091 0.133484
139 1 12.9593 16.8945 -0.117107 -0.00381585
17 2 4.3556 3.83296 4.84092 -0.0959304
18 2 3.37314 4.8781 4.47641 -0.0596565
101 1 7.00662 6.30464 3.55913 0.0434439
102 1 6.80647 6.47843 4.25003 0.0441925
148 1 7.65258 8.75478 4.71821 0.0430242
117 1 14.7732 5.63358 3.92306 0.0695879
118 1 15.4274 5.52764 4.25236 0.148496
141 1 7.18606 13.5817 3.45617 0.0802198
142 1 6.96591 13.2405 4.0748 -0.0215858
32 2 16.1452 9.15379 3.21226 -0.046317
33 2 15.5049 13.7593 4.38447 -0.126796
61 1 9.55461 11.2155 4.3003 0.00756504
62 1 9.62163 11.8957 4.01659 0.0384973
103 1 13.8958 15.7852 4.89179 -0.0339901
107 1 10.7392 14.7017 4.80486 -0.014709
108 1 10.3301 14.8756 4.21324 0.0497408
126 1 12.2764 12.6689 2.67794 0.00182224
9 2 1.5599 2.35754 5.55727 -0.0424275
10 2 0.499851 1.32819 5.47288 -0.058969
85 1 8.44414 1.76587 7.51067 0.0232668
86 1 8.74779 1.91953 6.85357 0.0194675
99 1 7.47963 5.59011 6.44925 0.0247396
100 1 7.32004 5.36861 7.13705 0.0431384
147 1 8.04834 8.25724 5.09693 0.024515
11 2 16.3523 7.71686 6.68894 -0.0421389
25 2 14.6911 0.248032 5.88307 -0.131565
49 2 15.7364 4.42624 7.31877 -0.101574
50 2 14.2865 4.62492 7.09812 -0.136997
83 1 11.6035 0.979578 5.4391 -0.00406129
84 1 12.1889 1.24505 5.07236 0.0897802
109 1 12.1419 5.39142 6.09549 0.10471
110 1 11.9253 5.12109 5.44158 0.0109101
13 2 2.38829 10.5847 7.56697 -0.0526749
14 2 3.69928 11.1885 7.23965 -0.114467
79 1 4.37385 13.2999 5.2319 0.0241953
80 1 4.72412 12.8042 5.65518 0.083797
26 2 14.7084 17.9061 7.27742 -0.11369
34 2 15.5632 13.6339 5.858 -0.0903131
104 1 14.5765 16.007 5.07935 0.193265
8 2 5.48398 8.60984 8.09981 -0.0938786
15 2 3.52879 0.591033 7.94787 -0.0681402
16 2 3.77865 0.011507 9.28657 -0.119082
67 1 4.29612 5.27457 8.74849 0.0759948
68 1 3.88784 4.78775 9.12785 0.0503626
149 1 6.99363 2.53964 10.0734 -0.0367495
3 2 11.6028 8.09345 10.0518 -0.0741782
4 2 12.0274 8.81993 8.83423 -0.0967745
12 2 17.3609 7.12331 7.59494 -0.0584374
58 1 15.7285 3.22766 9.50759 0.154143
7 2 6.5595 9.49339 7.59683 -0.12097
63 1 8.46284 15.2793 8.2012 0.0228352
70 1 2.03093 13.0966 9.90699 0.136735
105 1 6.15826 13.1925 8.59306 0.0322648
106 1 5.54533 13.4027 8.23563 0.0424919
41 2 16.2062 10.0158 9.39469 -0.043366
64 1 9.09715 14.9545 8.40066 0.00233617
93 1 13.6534 14.8752 8.95677 0.0590804
94 1 13.5064 14.6986 8.25337 0.0526893
95 1 10.6778 11.4447 8.29793 0.00639109
96 1 10.2857 10.8213 8.2254 0.112414
122 1 10.3126 16.1342 9.61001 -0.00708259
23 2 2.06251 2.62727 12.7053 -0.119228
55 1 3.61979 7.50742 12.4664 0.0468518
56 1 3.53836 8.24285 12.4768 0.0349622
131 1 6.76208 5.05594 12.1007 0.0334515
132 1 7.44759 4.78294 12.1568 0.00241785
150 1 6.38631 2.15634 10.2518 0.0967685
51 1 11.9738 -0.171251 10.3997 -0.0144725
52 1 12.6618 0.058066 10.2522 0.0432364
53 1 15.2172 1.25037 11.9378 -0.0189647
54 1 15.4797 0.889444 11.3475 0.0733935
57 1 15.5376 3.42758 10.194 -0.0511291
87 1 17.4272 4.79257 10.841 0.019582
88 1 17.7688 4.46603 10.2716 0.0792114
113 1 12.2107 3.67129 10.6381 -0.0210511
114 1 12.7937 4.02435 10.3499 0.0986165
59 1 2.21736 17.222 12.3998 0.0407852
60 1 2.22512 17.0719 11.6752 0.104537
69 1 2.30458 12.7203 10.4824 0.00110069
77 1 4.75086 12.3732 11.6681 -0.0127303
78 1 5.48945 12.4065 11.6368 0.067958
27 2 17.2022 15.1154 10.6328 -0.109848
28 2 17.6061 14.2626 11.7729 -0.137373
42 2 17.4546 9.92273 10.1841 -0.0862774
121 1 10.6109 16.4011 10.2324 0.0586389
129 1 15.1802 11.9639 12.3432 0.110856
130 1 14.6442 12.3249 12.7038 0.100299
24 2 1.9179 1.44999 13.5904 -0.108008
65 1 0.867995 5.76774 13.0211 -0.00761118
66 1 0.576419 5.84101 13.6973 0.15106
119 1 7.1288 4.24862 14.6621 0.0239637
120 1 7.7915 4.57712 14.6394 0.00778541
29 2 13.7072 8.6291 13.9706 -0.0680151
81 1 13.4286 0.341467 14.0841 -0.00527583
82 1 13.0039 -0.145172 13.7229 0.0367314
111 1 10.2854 1.96777 14.8875 -0.05023
73 1 5.07778 14.3421 15.1004 0.0403251
91 1 0.738846 17.0839 14.8014 0.160388
92 1 1.35462 16.7594 14.5502 -0.00558347
133 1 2.56836 12.4461 14.3814 -0.0167911
134 1 2.21021 11.8037 14.4626 0.066034
30 2 13.1707 9.32316 12.7786 -0.0681598
39 2 11.7772 13.8965 14.6681 -0.0733725
40 2 12.167 12.4869 14.8952 -0.0608316
45 2 9.08042 15.8183 13.8539 -0.136097
46 2 9.28309 14.6901 12.9176 -0.0908949
115 1 9.11475 17.7461 13.7572 0.0807315
116 1 9.3578 17.7955 13.06 0.0272358
21 2 1.55891 0.357448 17.0082 -0.10728
22 2 0.096058 0.134439 17.0352 -0.121504
35 2 3.46066 6.98332 15.7108 -0.136788
36 2 2.89533 5.62022 15.8238 -0.0743715
75 1 4.79255 0.517809 15.9097 0.00485447
76 1 4.83254 1.25423 15.849 0.0881528
127 1 7.03334 6.34911 15.8375 0.0302459
128 1 7.48959 6.01582 16.3154 0.039843
143 1 7.36358 8.50695 17.676 0.0255539
2 2 14.6095 5.63763 17.7209 -0.0394321
37 2 17.937 3.41812 17.1085 -0.0372244
38 2 16.6652 2.69512 16.8846 -0.102774
112 1 10.6322 2.40755 15.3712 0.0913705
137 1 15.1525 -0.056736 15.87 0.0927625
138 1 14.6238 -0.164482 16.3764 -0.0144035
71 1 3.66412 10.337 16.2575 0.0360089
72 1 4.25159 10.1343 16.6593 0.045155
74 1 4.57167 14.2092 15.6237 0.0109723
123 1 7.73235 17.2055 16.313 0.103213
124 1 7.47546 17.7464 16.7478 -0.0352173
44 2 16.6993 12.8863 16.7486 -0.0993786
140 1 12.4568 17.0725 17.5236 0.0527636
ITEM: TIMESTEP
100
ITEM: NUMBER OF ATOMS
150
ITEM: BOX BOUNDS pp pp pp
-1.5138099999999999e-01 1.8002518999999999e+01
-2.4489200000000000e-01 1.7909008000000000e+01
-2.0478199999999999e-01 1.7949117999999999e+01
ITEM: ATOMS id type x y z q
19 2 0.0856682 7.0661 2.10577 -0.0429825
20 2 0.889527 6.40914 2.1086 -0.046192
135 1 4.29253 0.087799 1.93716 0.069406
......

（开始，在bash下不知道如何分割，后面看到了pr命令，再次记录下此次的思路）
使用pr工具将文档按照每159行输出一次，而后使用grep进行后续处理。
pr -l 169 filename > out.txt
即可得到一个新的文档，其中格式为：

2021-03-07 16:18 dump.reac Page 1

ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
150
ITEM: BOX BOUNDS pp pp pp
-1.5138099999999999e-01 1.8002518999999999e+01
-2.4489200000000000e-01 1.7909008000000000e+01
-2.0478199999999999e-01 1.7949117999999999e+01
ITEM: ATOMS id type x y z q
19 2 -0.085841 7.20676 2.10584 -0.0427565
20 2 1.05994 6.26997 2.10911 -0.045903
135 1 4.27784 0.051151 1.88886 0.0747617
144 1 7.76158 7.96408 -0.170486 0.0464191
1 2 14.8389 5.32602 0.995548 -0.0769456
31 2 15.0179 8.7601 2.33786 -0.0704863
47 2 10.734 4.62718 1.4726 -0.120176
48 2 11.5617 5.00211 0.30436 -0.0718214
145 1 16.3591 1.69881 1.45761 0.065966
146 1 16.5266 1.31255 0.849029 0.102914
136 1 3.97997 17.8399 1.3183 0.0349043
5 2 9.04899 14.6404 0.65452 -0.119413
6 2 9.69562 13.5339 1.39471 -0.13583
43 2 16.396 12.6473 0.023422 -0.0997437
89 1 15.8222 14.5593 1.37547 0.17025
90 1 15.5735 15.1996 1.65087 -0.0343828
97 1 10.3108 17.2396 1.74802 -0.00834393
98 1 10.3132 16.854 1.11643 0.09383
125 1 12.4779 12.2967 2.07091 0.133484
139 1 12.9593 16.8945 -0.117107 -0.00381585
17 2 4.3556 3.83296 4.84092 -0.0959304
18 2 3.37314 4.8781 4.47641 -0.0596565
101 1 7.00662 6.30464 3.55913 0.0434439
102 1 6.80647 6.47843 4.25003 0.0441925
148 1 7.65258 8.75478 4.71821 0.0430242
117 1 14.7732 5.63358 3.92306 0.0695879
118 1 15.4274 5.52764 4.25236 0.148496
141 1 7.18606 13.5817 3.45617 0.0802198
142 1 6.96591 13.2405 4.0748 -0.0215858
32 2 16.1452 9.15379 3.21226 -0.046317
33 2 15.5049 13.7593 4.38447 -0.126796
61 1 9.55461 11.2155 4.3003 0.00756504
62 1 9.62163 11.8957 4.01659 0.0384973
103 1 13.8958 15.7852 4.89179 -0.0339901
107 1 10.7392 14.7017 4.80486 -0.014709
108 1 10.3301 14.8756 4.21324 0.0497408
126 1 12.2764 12.6689 2.67794 0.00182224
9 2 1.5599 2.35754 5.55727 -0.0424275
10 2 0.499851 1.32819 5.47288 -0.058969
85 1 8.44414 1.76587 7.51067 0.0232668
86 1 8.74779 1.91953 6.85357 0.0194675
99 1 7.47963 5.59011 6.44925 0.0247396
100 1 7.32004 5.36861 7.13705 0.0431384
147 1 8.04834 8.25724 5.09693 0.024515
11 2 16.3523 7.71686 6.68894 -0.0421389
25 2 14.6911 0.248032 5.88307 -0.131565
49 2 15.7364 4.42624 7.31877 -0.101574
50 2 14.2865 4.62492 7.09812 -0.136997
83 1 11.6035 0.979578 5.4391 -0.00406129
84 1 12.1889 1.24505 5.07236 0.0897802
109 1 12.1419 5.39142 6.09549 0.10471
110 1 11.9253 5.12109 5.44158 0.0109101
13 2 2.38829 10.5847 7.56697 -0.0526749
14 2 3.69928 11.1885 7.23965 -0.114467
79 1 4.37385 13.2999 5.2319 0.0241953
80 1 4.72412 12.8042 5.65518 0.083797
26 2 14.7084 17.9061 7.27742 -0.11369
34 2 15.5632 13.6339 5.858 -0.0903131
104 1 14.5765 16.007 5.07935 0.193265
8 2 5.48398 8.60984 8.09981 -0.0938786
15 2 3.52879 0.591033 7.94787 -0.0681402
16 2 3.77865 0.011507 9.28657 -0.119082
67 1 4.29612 5.27457 8.74849 0.0759948
68 1 3.88784 4.78775 9.12785 0.0503626
149 1 6.99363 2.53964 10.0734 -0.0367495
3 2 11.6028 8.09345 10.0518 -0.0741782
4 2 12.0274 8.81993 8.83423 -0.0967745
12 2 17.3609 7.12331 7.59494 -0.0584374
58 1 15.7285 3.22766 9.50759 0.154143
7 2 6.5595 9.49339 7.59683 -0.12097
63 1 8.46284 15.2793 8.2012 0.0228352
70 1 2.03093 13.0966 9.90699 0.136735
105 1 6.15826 13.1925 8.59306 0.0322648
106 1 5.54533 13.4027 8.23563 0.0424919
41 2 16.2062 10.0158 9.39469 -0.043366
64 1 9.09715 14.9545 8.40066 0.00233617
93 1 13.6534 14.8752 8.95677 0.0590804
94 1 13.5064 14.6986 8.25337 0.0526893
95 1 10.6778 11.4447 8.29793 0.00639109
96 1 10.2857 10.8213 8.2254 0.112414
122 1 10.3126 16.1342 9.61001 -0.00708259
23 2 2.06251 2.62727 12.7053 -0.119228
55 1 3.61979 7.50742 12.4664 0.0468518
56 1 3.53836 8.24285 12.4768 0.0349622
131 1 6.76208 5.05594 12.1007 0.0334515
132 1 7.44759 4.78294 12.1568 0.00241785
150 1 6.38631 2.15634 10.2518 0.0967685
51 1 11.9738 -0.171251 10.3997 -0.0144725
52 1 12.6618 0.058066 10.2522 0.0432364
53 1 15.2172 1.25037 11.9378 -0.0189647
54 1 15.4797 0.889444 11.3475 0.0733935
57 1 15.5376 3.42758 10.194 -0.0511291
87 1 17.4272 4.79257 10.841 0.019582
88 1 17.7688 4.46603 10.2716 0.0792114
113 1 12.2107 3.67129 10.6381 -0.0210511
114 1 12.7937 4.02435 10.3499 0.0986165
59 1 2.21736 17.222 12.3998 0.0407852
60 1 2.22512 17.0719 11.6752 0.104537
69 1 2.30458 12.7203 10.4824 0.00110069
77 1 4.75086 12.3732 11.6681 -0.0127303
78 1 5.48945 12.4065 11.6368 0.067958
27 2 17.2022 15.1154 10.6328 -0.109848
28 2 17.6061 14.2626 11.7729 -0.137373
42 2 17.4546 9.92273 10.1841 -0.0862774
121 1 10.6109 16.4011 10.2324 0.0586389
129 1 15.1802 11.9639 12.3432 0.110856
130 1 14.6442 12.3249 12.7038 0.100299
24 2 1.9179 1.44999 13.5904 -0.108008
65 1 0.867995 5.76774 13.0211 -0.00761118
66 1 0.576419 5.84101 13.6973 0.15106
119 1 7.1288 4.24862 14.6621 0.0239637
120 1 7.7915 4.57712 14.6394 0.00778541
29 2 13.7072 8.6291 13.9706 -0.0680151
81 1 13.4286 0.341467 14.0841 -0.00527583
82 1 13.0039 -0.145172 13.7229 0.0367314
111 1 10.2854 1.96777 14.8875 -0.05023
73 1 5.07778 14.3421 15.1004 0.0403251
91 1 0.738846 17.0839 14.8014 0.160388
92 1 1.35462 16.7594 14.5502 -0.00558347
133 1 2.56836 12.4461 14.3814 -0.0167911
134 1 2.21021 11.8037 14.4626 0.066034
30 2 13.1707 9.32316 12.7786 -0.0681598
39 2 11.7772 13.8965 14.6681 -0.0733725
40 2 12.167 12.4869 14.8952 -0.0608316
45 2 9.08042 15.8183 13.8539 -0.136097
46 2 9.28309 14.6901 12.9176 -0.0908949
115 1 9.11475 17.7461 13.7572 0.0807315
116 1 9.3578 17.7955 13.06 0.0272358
21 2 1.55891 0.357448 17.0082 -0.10728
22 2 0.096058 0.134439 17.0352 -0.121504
35 2 3.46066 6.98332 15.7108 -0.136788
36 2 2.89533 5.62022 15.8238 -0.0743715
75 1 4.79255 0.517809 15.9097 0.00485447
76 1 4.83254 1.25423 15.849 0.0881528
127 1 7.03334 6.34911 15.8375 0.0302459
128 1 7.48959 6.01582 16.3154 0.039843
143 1 7.36358 8.50695 17.676 0.0255539
2 2 14.6095 5.63763 17.7209 -0.0394321
37 2 17.937 3.41812 17.1085 -0.0372244
38 2 16.6652 2.69512 16.8846 -0.102774
112 1 10.6322 2.40755 15.3712 0.0913705
137 1 15.1525 -0.056736 15.87 0.0927625
138 1 14.6238 -0.164482 16.3764 -0.0144035
71 1 3.66412 10.337 16.2575 0.0360089
72 1 4.25159 10.1343 16.6593 0.045155
74 1 4.57167 14.2092 15.6237 0.0109723
123 1 7.73235 17.2055 16.313 0.103213
124 1 7.47546 17.7464 16.7478 -0.0352173
44 2 16.6993 12.8863 16.7486 -0.0993786
140 1 12.4568 17.0725 17.5236 0.0527636

2021-03-07 16:18 dump.reac Page 2

ITEM: TIMESTEP
100
ITEM: NUMBER OF ATOMS
150
ITEM: BOX BOUNDS pp pp pp
-1.5138099999999999e-01 1.8002518999999999e+01
-2.4489200000000000e-01 1.7909008000000000e+01
-2.0478199999999999e-01 1.7949117999999999e+01
ITEM: ATOMS id type x y z q
19 2 0.0856682 7.0661 2.10577 -0.0429825
20 2 0.889527 6.40914 2.1086 -0.046192
135 1 4.29253 0.087799 1.93716 0.069406
144 1 7.79779 7.92884 -0.138085 0.0425452
1 2 14.8052 5.37193 0.783408 -0.0732556
146 1 16.5551 1.28805 0.802482 0.0939479
47 2 10.8563 4.6826 1.29973 -0.112846
......

通过指定每一页的行数来对文档进行分割的。
pr输出的每一页的前五行与后五行均是不需要的信息，所以可以用159+10=169得到每一页需要输出的行数，从而通过后续使用grep命令等达到对文档的内容进行分割的目的。

在此给出一个例子
i=1
for j in seq 1001;do
#echo "number:"$i
grep -A 162 -m 1 "Page $i" out > temp
grep -A 159 "ITEM: TIMESTEP" temp > temp1
grep -A 7 "ITEM: TIMESTEP" temp1 >> new
grep -A 150 "ITEM: ATOMS id type x y z q" temp1 > temp2
grep "ITEM" temp2 > temp3
awk '{print$1" "$2" "$3" "$4" "$5" "$6" "$7" "}' temp3 >> new
grep -v "ITEM" temp2 > temp4
awk '{print$1" "$2" "$3" "$4" "$5}' temp4 >> new

i=$[i+1]
done

使用上述脚本即可达到将dump文件中的q对应的那一列数据去除掉的目的！