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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS

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This commit is contained in:
Steve Plimpton
2017-07-03 14:24:16 -06:00
parent 6fc0a94e87
commit f670dba3d0
13 changed files with 1686 additions and 4 deletions
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examples/COUPLE/fortran3/data.diamond Normal file
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# Position data file
64 atoms
1 atom types
0 7.134 xlo xhi
0 7.134 ylo yhi
0 7.134 zlo zhi
0.00000000 0.00000000 0.00000000 xy xz yz
Masses
1 12.010000
Atoms
1 1 0 0 0 0
2 1 0 0.89175 0.89175 0.89175
3 1 0 1.7835 1.7835 0
4 1 0 2.67525 2.67525 0.89175
5 1 0 0 1.7835 1.7835
6 1 0 0.89175 2.67525 2.67525
7 1 0 1.7835 0 1.7835
8 1 0 2.67525 0.89175 2.67525
9 1 0 0 0 3.567
10 1 0 0.89175 0.89175 4.45875
11 1 0 1.7835 1.7835 3.567
12 1 0 2.67525 2.67525 4.45875
13 1 0 0 1.7835 5.3505
14 1 0 0.89175 2.67525 6.24225
15 1 0 1.7835 0 5.3505
16 1 0 2.67525 0.89175 6.24225
17 1 0 0 3.567 0
18 1 0 0.89175 4.45875 0.89175
19 1 0 1.7835 5.3505 0
20 1 0 2.67525 6.24225 0.89175
21 1 0 0 5.3505 1.7835
22 1 0 0.89175 6.24225 2.67525
23 1 0 1.7835 3.567 1.7835
24 1 0 2.67525 4.45875 2.67525
25 1 0 0 3.567 3.567
26 1 0 0.89175 4.45875 4.45875
27 1 0 1.7835 5.3505 3.567
28 1 0 2.67525 6.24225 4.45875
29 1 0 0 5.3505 5.3505
30 1 0 0.89175 6.24225 6.24225
31 1 0 1.7835 3.567 5.3505
32 1 0 2.67525 4.45875 6.24225
33 1 0 3.567 0 0
34 1 0 4.45875 0.89175 0.89175
35 1 0 5.3505 1.7835 0
36 1 0 6.24225 2.67525 0.89175
37 1 0 3.567 1.7835 1.7835
38 1 0 4.45875 2.67525 2.67525
39 1 0 5.3505 0 1.7835
40 1 0 6.24225 0.89175 2.67525
41 1 0 3.567 0 3.567
42 1 0 4.45875 0.89175 4.45875
43 1 0 5.3505 1.7835 3.567
44 1 0 6.24225 2.67525 4.45875
45 1 0 3.567 1.7835 5.3505
46 1 0 4.45875 2.67525 6.24225
47 1 0 5.3505 0 5.3505
48 1 0 6.24225 0.89175 6.24225
49 1 0 3.567 3.567 0
50 1 0 4.45875 4.45875 0.89175
51 1 0 5.3505 5.3505 0
52 1 0 6.24225 6.24225 0.89175
53 1 0 3.567 5.3505 1.7835
54 1 0 4.45875 6.24225 2.67525
55 1 0 5.3505 3.567 1.7835
56 1 0 6.24225 4.45875 2.67525
57 1 0 3.567 3.567 3.567
58 1 0 4.45875 4.45875 4.45875
59 1 0 5.3505 5.3505 3.567
60 1 0 6.24225 6.24225 4.45875
61 1 0 3.567 5.3505 5.3505
62 1 0 4.45875 6.24225 6.24225
63 1 0 5.3505 3.567 5.3505
64 1 0 6.24225 4.45875 6.24225
Velocities
1 -0.00733742 -0.0040297 -0.00315229
2 -0.00788609 -0.00567535 -0.00199152
3 -0.00239042 0.00710139 -0.00335049
4 0.00678551 0.0019976 0.00219289
5 0.00413717 0.00275709 0.000937637
6 -0.00126313 0.00485636 0.00727862
7 0.00337547 -0.00234623 -0.000922223
8 -0.00792183 -0.00509186 -0.00104168
9 0.00414091 0.00390285 0.000845961
10 -0.000284543 0.0010771 -0.00458404
11 -0.00394968 -0.00446363 -0.00361688
12 0.00067088 -0.00655175 -0.00752464
13 0.00306632 -0.00245545 -0.00183867
14 -0.0082145 -0.00564127 0.000281191
15 0.00504454 0.0045835 0.000495763
16 0.0035767 0.00320441 -0.00486426
17 0.00420597 0.00262005 -0.0049459
18 0.00440579 -1.76783e-05 0.00449311
19 -0.00406463 0.00613304 0.00285599
20 0.00171215 -0.00517887 0.00124326
21 0.0011118 0.00334129 -0.0015222
22 -0.00838394 -0.00112906 -0.00353379
23 -0.00578527 -0.00415501 0.00297043
24 -0.00211466 0.000964108 -0.00716523
25 -0.000204107 -0.00380986 0.00681648
26 0.00677838 0.00540935 0.0044354
27 -0.00266809 -0.00358382 -0.00241889
28 -0.0003973 0.00236566 0.00558871
29 0.000754103 0.00457797 0.000105531
30 -0.00246049 0.00110428 0.00511088
31 0.00248891 0.00623314 0.00461597
32 -0.00509423 0.000570503 0.00720856
33 -0.00244427 -0.00374384 0.00618767
34 -0.000360752 -8.10558e-05 0.00314052
35 0.00435313 -0.00630587 -0.0070309
36 0.00651087 -0.00389833 3.72525e-05
37 0.00631828 -0.00316064 0.00231522
38 -0.00579624 -0.00345068 -0.000277486
39 0.00483974 0.000715028 0.000206355
40 -0.00388164 -0.00189242 -0.00554862
41 0.00398115 0.00152915 0.00756919
42 -0.000552263 0.00352025 -0.000246143
43 -0.00800284 0.00555703 0.00425716
44 -0.00734405 -0.00752512 0.00667173
45 -0.00545636 0.00421035 0.00399552
46 0.00480246 0.00621147 -0.00492715
47 -0.00424168 0.00621818 -9.37733e-05
48 -0.00649561 0.00612908 -0.0020753
49 -0.0075007 -0.00384737 -0.00687913
50 -0.00203903 -0.00764372 0.0023883
51 0.00442642 0.00744072 -0.0049344
52 -0.00280486 -0.00509128 -0.00678045
53 0.00679491 0.00583493 0.00333875
54 0.00574665 -0.00521074 0.00523475
55 0.00305618 -0.00320094 0.00341297
56 0.004304 0.000615544 -0.00668787
57 0.00564532 0.00327373 0.00388611
58 0.000676899 0.00210326 0.00495295
59 0.000160781 -0.00744313 -0.00279828
60 0.00623521 0.00371301 0.00178015
61 0.00520759 0.000642669 0.00207913
62 0.00398042 0.0046438 -0.00359978
63 -0.00478071 -0.00304932 -0.00765125
64 0.00282671 -0.00548392 -0.00692691