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Enabling VIBRATIONAL_ANALYSIS and BAND methods with MIXED force_env + regtests.

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svn-origin-rev: 7651
This commit is contained in:
Teodoro Laino 2008-10-03 17:35:17 +00:00
parent 9fab9dde32
commit 9bf8f5d64b
15 changed files with 6035 additions and 12 deletions
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9
src/neb_methods.F
View file

@ -32,8 +32,7 @@ MODULE neb_methods
USE input_constants, ONLY: band_diis_opt,&
band_md_opt,&
do_sm
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
@ -81,8 +80,8 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'neb', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i, ierr, irep, iw, &
nrep, output_unit, prep, stat
INTEGER :: handle, i, ierr, iw, nrep, &
output_unit, prep, stat
LOGICAL :: failure
REAL(KIND=dp), DIMENSION(:, :), POINTER :: coords, vels
TYPE(cp_error_type) :: new_error
@ -123,8 +122,6 @@ CONTAINS
END IF
! Just one force_env allowed
force_env_section => section_vals_get_subs_vals(input,"FORCE_EVAL",error=error)
CALL section_vals_get(force_env_section,n_repetition=irep,error=error)
CPPostcondition(irep==1,cp_failure_level,routineP,error,failure)
! Create Replica Environments
IF (output_unit>0) WRITE(output_unit,'(T2,"NEB|",A)')" Replica_env Setup. START"
CALL rep_env_create(rep_env, para_env=para_env, input=input,&

6
src/vibrational_analysis.F
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@ -86,8 +86,8 @@ CONTAINS
CHARACTER(LEN=1), DIMENSION(3) :: lab = (/"X","Y","Z"/)
CHARACTER(LEN=description_length) :: description
INTEGER :: handle, i, icoord, icoordm, icoordp, ierr, imap, ip1, ip2, &
iparticle1, iparticle2, iseq, iw, j, k, n_rep, natoms, ncoord, nrep, &
nres, nRotTrM, nvib, output_molden, output_unit, prep, stat
iparticle1, iparticle2, iseq, iw, j, k, natoms, ncoord, nrep, nres, &
nRotTrM, nvib, output_molden, output_unit, prep, stat
INTEGER, DIMENSION(:), POINTER :: Clist, Mlist
LOGICAL :: calc_intens, &
do_mode_tracking, failure, &
@ -136,8 +136,6 @@ CONTAINS
END IF
! Just one force_env allowed
force_env_section => section_vals_get_subs_vals(input,"FORCE_EVAL",error=error)
CALL section_vals_get(force_env_section,n_repetition=n_rep,error=error)
CPPostcondition(n_rep==1,cp_failure_level,routineP,error,failure)
! Create Replica Environments
CALL rep_env_create(rep_env, para_env=para_env, input=input,&
nrep=nrep,prep=prep,error=error)

766
tests/NEB/regtest-4/Files/test.1.xyz Normal file
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@ -0,0 +1,766 @@
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O -4.0865636 11.1746607 6.7265511
H -4.8221807 11.2959433 7.3930035
H -3.2178853 11.0543518 7.2070971
O -0.7759274 12.7293386 7.4058762
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O 13.2036915 -2.6194429 9.1903267
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O 12.0721521 -1.6357466 11.7030058
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O 11.8247738 2.8916209 12.5439653
H 12.4236345 3.1396165 11.7824774
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O 9.6808109 4.5323505 9.5891285
H 9.2520742 4.1373515 8.7766256
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H 8.5910625 -0.6276242 7.9732766
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H 9.3570795 -2.8181062 12.1248798
H 9.5882120 -4.0738626 11.1068697
O 5.5241017 2.9127693 14.3622379
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H 5.4150825 2.3012078 15.1458874
O 14.5776234 -4.3078232 11.3602505
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O 7.6997309 4.7511206 5.2513599
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O 12.7691345 -2.7699120 6.5329180
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O 13.7848978 2.9788985 10.6756077
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O 4.5117450 -4.7073016 5.4462047
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O 9.3114519 0.4399378 4.9725299
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H 9.3852644 -0.1817439 4.1927452
O 10.4377747 4.4439344 13.9782896
H 10.7110186 3.5791492 13.5569992
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O 12.2092972 0.5949942 13.5841322
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O 9.6027269 -2.8701954 5.5872231
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O 11.1863594 4.5611110 7.0703359
H 10.6251230 3.7807238 7.3460369
H 10.8703861 4.9028096 6.1852350
O 9.6808100 2.1366735 10.9267702
H 10.4743671 2.3597240 11.4929123
H 9.8577757 1.2911261 10.4230509
O 5.1704950 -0.0537037 4.2831526
H 5.4855833 0.1935600 5.1994386
H 4.2114816 0.2094709 4.1781149
O 6.3588710 -0.9711588 11.9497442
H 6.5783596 -1.9345045 12.1039867
H 5.9169908 -0.5953859 12.7643223
O 12.6443748 1.1336914 8.5599728
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H 12.9696074 2.0762029 8.4831791
O 5.7784362 1.3096608 6.7265511
H 5.0428190 1.4309431 7.3930035
H 6.6471148 1.1893522 7.2070971
O 9.0890722 2.8643389 7.4058762
H 8.8168774 1.9090906 7.2900691
H 8.5016670 3.4485724 6.8458519
O 13.8238163 3.9195695 7.9745941
H 12.8882151 4.2386012 7.8233652
H 14.0013447 3.8609974 8.9569654
O 9.5816908 -2.5543928 8.1992188
H 9.5233870 -3.3898771 8.7456322
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O 10.4102669 9.5389576 9.7340422
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O 13.2036915 7.2455568 9.1903267
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O 12.0721521 8.2292528 11.7030058
H 12.2815771 7.9087691 10.7791920
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O 11.8247738 12.7566204 12.5439653
H 12.4236345 13.0046158 11.7824774
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O 9.6808109 14.3973503 9.5891285
H 9.2520742 14.0023518 8.7766256
H 9.9084892 13.6677275 10.2339640
O 8.2208652 9.9713545 7.4038653
H 8.5910625 9.2373753 7.9732766
H 8.6601248 9.9503202 6.5057511
O 11.6095486 9.8950558 6.3376632
H 11.8780298 8.9438820 6.4899330
H 12.0111160 10.4726381 7.0483971
O 12.6792173 6.0321817 13.3768492
H 13.3787384 5.8798885 14.0750446
H 11.8909912 5.4450130 13.5610590
O 9.2079582 9.1610527 12.2993460
H 8.2719278 9.5118198 12.2708797
H 9.6033831 9.1914234 11.3813496
O 9.5645943 6.0703869 12.0667982
H 9.3570795 7.0468936 12.1248798
H 9.5882120 5.7911372 11.1068697
O 5.5241017 12.7777691 14.3622379
H 6.4331656 12.6518497 13.9650621
H 5.4150825 12.1662073 15.1458874
O 14.5776234 5.5571766 11.3602505
H 15.3528423 5.6298470 11.9877510
H 13.7392359 5.8277206 11.8334446
O 7.6997309 14.6161203 5.2513599
H 6.8189001 14.3701534 5.6558824
H 7.8760734 14.0342007 4.4574618
O 12.7691345 7.0950880 6.5329180
H 13.5477638 6.6186376 6.1245899
H 12.0434933 6.4369154 6.7335548
O 13.7848978 12.8438988 10.6756077
H 14.2196217 11.9436188 10.6982527
H 14.3757992 13.5109138 11.1293993
O 9.3114519 10.3049374 4.9725299
H 10.1668568 10.2931786 5.4903574
H 9.3852644 9.6832561 4.1927452
O 10.4377747 14.3089342 13.9782896
H 10.7110186 13.4441490 13.5569992
H 10.0274038 14.9021454 13.2856874
O 12.2092972 10.4599943 13.5841322
H 12.0213270 9.7349043 12.9216270
H 11.8360596 10.2022018 14.4753323
O 9.6027269 6.9948044 5.5872231
H 9.1736412 6.0989609 5.4716778
H 9.8664074 7.3559747 4.6927795
O 4.2017593 10.1024332 10.6032495
H 3.5012188 9.4722929 10.9381628
H 5.1027184 9.7896605 10.9039927
O 6.9407606 6.4652576 12.8252525
H 7.8927670 6.1594419 12.8379345
H 6.6557341 6.7064552 13.7529297
O 7.8347015 12.4015942 13.4214668
H 8.2893505 11.7033844 13.9744577
H 8.0429525 12.2494116 12.4553022
O 11.1863594 14.4261112 7.0703359
H 10.6251230 13.6457233 7.3460369
H 10.8703861 14.7678089 6.1852350
O 9.6808100 12.0016727 10.9267702
H 10.4743671 12.2247238 11.4929123
H 9.8577757 11.1561260 10.4230509
O 5.1704950 9.8112965 4.2831526
H 5.4855833 10.0585594 5.1994386
H 4.2114816 10.0744705 4.1781149
O 6.3588710 8.8938408 11.9497442
H 6.5783596 7.9304953 12.1039867
H 5.9169908 9.2696142 12.7643223
O 12.6443748 10.9986916 8.5599728
H 13.1764126 10.5182304 9.2571774
H 12.9696074 11.9412022 8.4831791
O 5.7784362 11.1746607 6.7265511
H 5.0428190 11.2959433 7.3930035
H 6.6471148 11.0543518 7.2070971
O 9.0890722 12.7293386 7.4058762
H 8.8168774 11.7740908 7.2900691
H 8.5016670 13.3135719 6.8458519
O 13.8238163 13.7845688 7.9745941
H 12.8882151 14.1036015 7.8233652
H 14.0013447 13.7259970 8.9569654
F2 4.6117450 5.3576982 5.5462047
F3 9.8316908 7.1106070 8.0992188

1049
tests/NEB/regtest-4/NEB-MIXED.inp Normal file
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6
tests/NEB/regtest-4/TEST_FILES Normal file
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@ -0,0 +1,6 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
NEB-MIXED.inp 10

1
tests/NEB/regtest-4/TEST_FILES_RESET Normal file
View file

@ -0,0 +1 @@
#

997
tests/NEB/regtest-4/sample_psf/topo.psf Normal file
View file

@ -0,0 +1,997 @@
PSF
1 !NTITLE
CP2K generated DUMP of connectivity
764 !NATOM
1 H2O 1 H2O O O 0.000000 15.9994 0
2 H2O 1 H2O H H 0.000000 1.0080 0
3 H2O 1 H2O H H 0.000000 1.0080 0
4 H2O 2 H2O O O 0.000000 15.9994 0
5 H2O 2 H2O H H 0.000000 1.0080 0
6 H2O 2 H2O H H 0.000000 1.0080 0
7 H2O 3 H2O O O 0.000000 15.9994 0
8 H2O 3 H2O H H 0.000000 1.0080 0
9 H2O 3 H2O H H 0.000000 1.0080 0
10 H2O 4 H2O O O 0.000000 15.9994 0
11 H2O 4 H2O H H 0.000000 1.0080 0
12 H2O 4 H2O H H 0.000000 1.0080 0
13 H2O 5 H2O O O 0.000000 15.9994 0
14 H2O 5 H2O H H 0.000000 1.0080 0
15 H2O 5 H2O H H 0.000000 1.0080 0
16 H2O 6 H2O O O 0.000000 15.9994 0
17 H2O 6 H2O H H 0.000000 1.0080 0
18 H2O 6 H2O H H 0.000000 1.0080 0
19 H2O 7 H2O O O 0.000000 15.9994 0
20 H2O 7 H2O H H 0.000000 1.0080 0
21 H2O 7 H2O H H 0.000000 1.0080 0
22 H2O 8 H2O O O 0.000000 15.9994 0
23 H2O 8 H2O H H 0.000000 1.0080 0
24 H2O 8 H2O H H 0.000000 1.0080 0
25 H2O 9 H2O O O 0.000000 15.9994 0
26 H2O 9 H2O H H 0.000000 1.0080 0
27 H2O 9 H2O H H 0.000000 1.0080 0
28 H2O 10 H2O O O 0.000000 15.9994 0
29 H2O 10 H2O H H 0.000000 1.0080 0
30 H2O 10 H2O H H 0.000000 1.0080 0
31 H2O 11 H2O O O 0.000000 15.9994 0
32 H2O 11 H2O H H 0.000000 1.0080 0
33 H2O 11 H2O H H 0.000000 1.0080 0
34 H2O 12 H2O O O 0.000000 15.9994 0
35 H2O 12 H2O H H 0.000000 1.0080 0
36 H2O 12 H2O H H 0.000000 1.0080 0
37 H2O 13 H2O O O 0.000000 15.9994 0
38 H2O 13 H2O H H 0.000000 1.0080 0
39 H2O 13 H2O H H 0.000000 1.0080 0
40 H2O 14 H2O O O 0.000000 15.9994 0
41 H2O 14 H2O H H 0.000000 1.0080 0
42 H2O 14 H2O H H 0.000000 1.0080 0
43 H2O 15 H2O O O 0.000000 15.9994 0
44 H2O 15 H2O H H 0.000000 1.0080 0
45 H2O 15 H2O H H 0.000000 1.0080 0
46 H2O 16 H2O O O 0.000000 15.9994 0
47 H2O 16 H2O H H 0.000000 1.0080 0
48 H2O 16 H2O H H 0.000000 1.0080 0
49 H2O 17 H2O O O 0.000000 15.9994 0
50 H2O 17 H2O H H 0.000000 1.0080 0
51 H2O 17 H2O H H 0.000000 1.0080 0
52 H2O 18 H2O O O 0.000000 15.9994 0
53 H2O 18 H2O H H 0.000000 1.0080 0
54 H2O 18 H2O H H 0.000000 1.0080 0
55 H2O 19 H2O O O 0.000000 15.9994 0
56 H2O 19 H2O H H 0.000000 1.0080 0
57 H2O 19 H2O H H 0.000000 1.0080 0
58 H2O 20 H2O O O 0.000000 15.9994 0
59 H2O 20 H2O H H 0.000000 1.0080 0
60 H2O 20 H2O H H 0.000000 1.0080 0
61 H2O 21 H2O O O 0.000000 15.9994 0
62 H2O 21 H2O H H 0.000000 1.0080 0
63 H2O 21 H2O H H 0.000000 1.0080 0
64 H2O 22 H2O O O 0.000000 15.9994 0
65 H2O 22 H2O H H 0.000000 1.0080 0
66 H2O 22 H2O H H 0.000000 1.0080 0
67 H2O 23 H2O O O 0.000000 15.9994 0
68 H2O 23 H2O H H 0.000000 1.0080 0
69 H2O 23 H2O H H 0.000000 1.0080 0
70 H2O 24 H2O O O 0.000000 15.9994 0
71 H2O 24 H2O H H 0.000000 1.0080 0
72 H2O 24 H2O H H 0.000000 1.0080 0
73 H2O 25 H2O O O 0.000000 15.9994 0
74 H2O 25 H2O H H 0.000000 1.0080 0
75 H2O 25 H2O H H 0.000000 1.0080 0
76 H2O 26 H2O O O 0.000000 15.9994 0
77 H2O 26 H2O H H 0.000000 1.0080 0
78 H2O 26 H2O H H 0.000000 1.0080 0
79 H2O 27 H2O O O 0.000000 15.9994 0
80 H2O 27 H2O H H 0.000000 1.0080 0
81 H2O 27 H2O H H 0.000000 1.0080 0
82 H2O 28 H2O O O 0.000000 15.9994 0
83 H2O 28 H2O H H 0.000000 1.0080 0
84 H2O 28 H2O H H 0.000000 1.0080 0
85 H2O 29 H2O O O 0.000000 15.9994 0
86 H2O 29 H2O H H 0.000000 1.0080 0
87 H2O 29 H2O H H 0.000000 1.0080 0
88 H2O 30 H2O O O 0.000000 15.9994 0
89 H2O 30 H2O H H 0.000000 1.0080 0
90 H2O 30 H2O H H 0.000000 1.0080 0
91 H2O 31 H2O O O 0.000000 15.9994 0
92 H2O 31 H2O H H 0.000000 1.0080 0
93 H2O 31 H2O H H 0.000000 1.0080 0
94 H2O 32 H2O O O 0.000000 15.9994 0
95 H2O 32 H2O H H 0.000000 1.0080 0
96 H2O 32 H2O H H 0.000000 1.0080 0
97 H2O 33 H2O O O 0.000000 15.9994 0
98 H2O 33 H2O H H 0.000000 1.0080 0
99 H2O 33 H2O H H 0.000000 1.0080 0
100 H2O 34 H2O O O 0.000000 15.9994 0
101 H2O 34 H2O H H 0.000000 1.0080 0
102 H2O 34 H2O H H 0.000000 1.0080 0
103 H2O 35 H2O O O 0.000000 15.9994 0
104 H2O 35 H2O H H 0.000000 1.0080 0
105 H2O 35 H2O H H 0.000000 1.0080 0
106 H2O 36 H2O O O 0.000000 15.9994 0
107 H2O 36 H2O H H 0.000000 1.0080 0
108 H2O 36 H2O H H 0.000000 1.0080 0
109 H2O 37 H2O O O 0.000000 15.9994 0
110 H2O 37 H2O H H 0.000000 1.0080 0
111 H2O 37 H2O H H 0.000000 1.0080 0
112 H2O 38 H2O O O 0.000000 15.9994 0
113 H2O 38 H2O H H 0.000000 1.0080 0
114 H2O 38 H2O H H 0.000000 1.0080 0
115 H2O 39 H2O O O 0.000000 15.9994 0
116 H2O 39 H2O H H 0.000000 1.0080 0
117 H2O 39 H2O H H 0.000000 1.0080 0
118 H2O 40 H2O O O 0.000000 15.9994 0
119 H2O 40 H2O H H 0.000000 1.0080 0
120 H2O 40 H2O H H 0.000000 1.0080 0
121 H2O 41 H2O O O 0.000000 15.9994 0
122 H2O 41 H2O H H 0.000000 1.0080 0
123 H2O 41 H2O H H 0.000000 1.0080 0
124 H2O 42 H2O O O 0.000000 15.9994 0
125 H2O 42 H2O H H 0.000000 1.0080 0
126 H2O 42 H2O H H 0.000000 1.0080 0
127 H2O 43 H2O O O 0.000000 15.9994 0
128 H2O 43 H2O H H 0.000000 1.0080 0
129 H2O 43 H2O H H 0.000000 1.0080 0
130 H2O 44 H2O O O 0.000000 15.9994 0
131 H2O 44 H2O H H 0.000000 1.0080 0
132 H2O 44 H2O H H 0.000000 1.0080 0
133 H2O 45 H2O O O 0.000000 15.9994 0
134 H2O 45 H2O H H 0.000000 1.0080 0
135 H2O 45 H2O H H 0.000000 1.0080 0
136 H2O 46 H2O O O 0.000000 15.9994 0
137 H2O 46 H2O H H 0.000000 1.0080 0
138 H2O 46 H2O H H 0.000000 1.0080 0
139 H2O 47 H2O O O 0.000000 15.9994 0
140 H2O 47 H2O H H 0.000000 1.0080 0
141 H2O 47 H2O H H 0.000000 1.0080 0
142 H2O 48 H2O O O 0.000000 15.9994 0
143 H2O 48 H2O H H 0.000000 1.0080 0
144 H2O 48 H2O H H 0.000000 1.0080 0
145 H2O 49 H2O O O 0.000000 15.9994 0
146 H2O 49 H2O H H 0.000000 1.0080 0
147 H2O 49 H2O H H 0.000000 1.0080 0
148 H2O 50 H2O O O 0.000000 15.9994 0
149 H2O 50 H2O H H 0.000000 1.0080 0
150 H2O 50 H2O H H 0.000000 1.0080 0
151 H2O 51 H2O O O 0.000000 15.9994 0
152 H2O 51 H2O H H 0.000000 1.0080 0
153 H2O 51 H2O H H 0.000000 1.0080 0
154 H2O 52 H2O O O 0.000000 15.9994 0
155 H2O 52 H2O H H 0.000000 1.0080 0
156 H2O 52 H2O H H 0.000000 1.0080 0
157 H2O 53 H2O O O 0.000000 15.9994 0
158 H2O 53 H2O H H 0.000000 1.0080 0
159 H2O 53 H2O H H 0.000000 1.0080 0
160 H2O 54 H2O O O 0.000000 15.9994 0
161 H2O 54 H2O H H 0.000000 1.0080 0
162 H2O 54 H2O H H 0.000000 1.0080 0
163 H2O 55 H2O O O 0.000000 15.9994 0
164 H2O 55 H2O H H 0.000000 1.0080 0
165 H2O 55 H2O H H 0.000000 1.0080 0
166 H2O 56 H2O O O 0.000000 15.9994 0
167 H2O 56 H2O H H 0.000000 1.0080 0
168 H2O 56 H2O H H 0.000000 1.0080 0
169 H2O 57 H2O O O 0.000000 15.9994 0
170 H2O 57 H2O H H 0.000000 1.0080 0
171 H2O 57 H2O H H 0.000000 1.0080 0
172 H2O 58 H2O O O 0.000000 15.9994 0
173 H2O 58 H2O H H 0.000000 1.0080 0
174 H2O 58 H2O H H 0.000000 1.0080 0
175 H2O 59 H2O O O 0.000000 15.9994 0
176 H2O 59 H2O H H 0.000000 1.0080 0
177 H2O 59 H2O H H 0.000000 1.0080 0
178 H2O 60 H2O O O 0.000000 15.9994 0
179 H2O 60 H2O H H 0.000000 1.0080 0
180 H2O 60 H2O H H 0.000000 1.0080 0
181 H2O 61 H2O O O 0.000000 15.9994 0
182 H2O 61 H2O H H 0.000000 1.0080 0
183 H2O 61 H2O H H 0.000000 1.0080 0
184 H2O 62 H2O O O 0.000000 15.9994 0
185 H2O 62 H2O H H 0.000000 1.0080 0
186 H2O 62 H2O H H 0.000000 1.0080 0
187 H2O 63 H2O O O 0.000000 15.9994 0
188 H2O 63 H2O H H 0.000000 1.0080 0
189 H2O 63 H2O H H 0.000000 1.0080 0
190 H2O 64 H2O O O 0.000000 15.9994 0
191 H2O 64 H2O H H 0.000000 1.0080 0
192 H2O 64 H2O H H 0.000000 1.0080 0
193 H2O 65 H2O O O 0.000000 15.9994 0
194 H2O 65 H2O H H 0.000000 1.0080 0
195 H2O 65 H2O H H 0.000000 1.0080 0
196 H2O 66 H2O O O 0.000000 15.9994 0
197 H2O 66 H2O H H 0.000000 1.0080 0
198 H2O 66 H2O H H 0.000000 1.0080 0
199 H2O 67 H2O O O 0.000000 15.9994 0
200 H2O 67 H2O H H 0.000000 1.0080 0
201 H2O 67 H2O H H 0.000000 1.0080 0
202 H2O 68 H2O O O 0.000000 15.9994 0
203 H2O 68 H2O H H 0.000000 1.0080 0
204 H2O 68 H2O H H 0.000000 1.0080 0
205 H2O 69 H2O O O 0.000000 15.9994 0
206 H2O 69 H2O H H 0.000000 1.0080 0
207 H2O 69 H2O H H 0.000000 1.0080 0
208 H2O 70 H2O O O 0.000000 15.9994 0
209 H2O 70 H2O H H 0.000000 1.0080 0
210 H2O 70 H2O H H 0.000000 1.0080 0
211 H2O 71 H2O O O 0.000000 15.9994 0
212 H2O 71 H2O H H 0.000000 1.0080 0
213 H2O 71 H2O H H 0.000000 1.0080 0
214 H2O 72 H2O O O 0.000000 15.9994 0
215 H2O 72 H2O H H 0.000000 1.0080 0
216 H2O 72 H2O H H 0.000000 1.0080 0
217 H2O 73 H2O O O 0.000000 15.9994 0
218 H2O 73 H2O H H 0.000000 1.0080 0
219 H2O 73 H2O H H 0.000000 1.0080 0
220 H2O 74 H2O O O 0.000000 15.9994 0
221 H2O 74 H2O H H 0.000000 1.0080 0
222 H2O 74 H2O H H 0.000000 1.0080 0
223 H2O 75 H2O O O 0.000000 15.9994 0
224 H2O 75 H2O H H 0.000000 1.0080 0
225 H2O 75 H2O H H 0.000000 1.0080 0
226 H2O 76 H2O O O 0.000000 15.9994 0
227 H2O 76 H2O H H 0.000000 1.0080 0
228 H2O 76 H2O H H 0.000000 1.0080 0
229 H2O 77 H2O O O 0.000000 15.9994 0
230 H2O 77 H2O H H 0.000000 1.0080 0
231 H2O 77 H2O H H 0.000000 1.0080 0
232 H2O 78 H2O O O 0.000000 15.9994 0
233 H2O 78 H2O H H 0.000000 1.0080 0
234 H2O 78 H2O H H 0.000000 1.0080 0
235 H2O 79 H2O O O 0.000000 15.9994 0
236 H2O 79 H2O H H 0.000000 1.0080 0
237 H2O 79 H2O H H 0.000000 1.0080 0
238 H2O 80 H2O O O 0.000000 15.9994 0
239 H2O 80 H2O H H 0.000000 1.0080 0
240 H2O 80 H2O H H 0.000000 1.0080 0
241 H2O 81 H2O O O 0.000000 15.9994 0
242 H2O 81 H2O H H 0.000000 1.0080 0
243 H2O 81 H2O H H 0.000000 1.0080 0
244 H2O 82 H2O O O 0.000000 15.9994 0
245 H2O 82 H2O H H 0.000000 1.0080 0
246 H2O 82 H2O H H 0.000000 1.0080 0
247 H2O 83 H2O O O 0.000000 15.9994 0
248 H2O 83 H2O H H 0.000000 1.0080 0
249 H2O 83 H2O H H 0.000000 1.0080 0
250 H2O 84 H2O O O 0.000000 15.9994 0
251 H2O 84 H2O H H 0.000000 1.0080 0
252 H2O 84 H2O H H 0.000000 1.0080 0
253 H2O 85 H2O O O 0.000000 15.9994 0
254 H2O 85 H2O H H 0.000000 1.0080 0
255 H2O 85 H2O H H 0.000000 1.0080 0
256 H2O 86 H2O O O 0.000000 15.9994 0
257 H2O 86 H2O H H 0.000000 1.0080 0
258 H2O 86 H2O H H 0.000000 1.0080 0
259 H2O 87 H2O O O 0.000000 15.9994 0
260 H2O 87 H2O H H 0.000000 1.0080 0
261 H2O 87 H2O H H 0.000000 1.0080 0
262 H2O 88 H2O O O 0.000000 15.9994 0
263 H2O 88 H2O H H 0.000000 1.0080 0
264 H2O 88 H2O H H 0.000000 1.0080 0
265 H2O 89 H2O O O 0.000000 15.9994 0
266 H2O 89 H2O H H 0.000000 1.0080 0
267 H2O 89 H2O H H 0.000000 1.0080 0
268 H2O 90 H2O O O 0.000000 15.9994 0
269 H2O 90 H2O H H 0.000000 1.0080 0
270 H2O 90 H2O H H 0.000000 1.0080 0
271 H2O 91 H2O O O 0.000000 15.9994 0
272 H2O 91 H2O H H 0.000000 1.0080 0
273 H2O 91 H2O H H 0.000000 1.0080 0
274 H2O 92 H2O O O 0.000000 15.9994 0
275 H2O 92 H2O H H 0.000000 1.0080 0
276 H2O 92 H2O H H 0.000000 1.0080 0
277 H2O 93 H2O O O 0.000000 15.9994 0
278 H2O 93 H2O H H 0.000000 1.0080 0
279 H2O 93 H2O H H 0.000000 1.0080 0
280 H2O 94 H2O O O 0.000000 15.9994 0
281 H2O 94 H2O H H 0.000000 1.0080 0
282 H2O 94 H2O H H 0.000000 1.0080 0
283 H2O 95 H2O O O 0.000000 15.9994 0
284 H2O 95 H2O H H 0.000000 1.0080 0
285 H2O 95 H2O H H 0.000000 1.0080 0
286 H2O 96 H2O O O 0.000000 15.9994 0
287 H2O 96 H2O H H 0.000000 1.0080 0
288 H2O 96 H2O H H 0.000000 1.0080 0
289 H2O 97 H2O O O 0.000000 15.9994 0
290 H2O 97 H2O H H 0.000000 1.0080 0
291 H2O 97 H2O H H 0.000000 1.0080 0
292 H2O 98 H2O O O 0.000000 15.9994 0
293 H2O 98 H2O H H 0.000000 1.0080 0
294 H2O 98 H2O H H 0.000000 1.0080 0
295 H2O 99 H2O O O 0.000000 15.9994 0
296 H2O 99 H2O H H 0.000000 1.0080 0
297 H2O 99 H2O H H 0.000000 1.0080 0
298 H2O 100 H2O O O 0.000000 15.9994 0
299 H2O 100 H2O H H 0.000000 1.0080 0
300 H2O 100 H2O H H 0.000000 1.0080 0
301 H2O 101 H2O O O 0.000000 15.9994 0
302 H2O 101 H2O H H 0.000000 1.0080 0
303 H2O 101 H2O H H 0.000000 1.0080 0
304 H2O 102 H2O O O 0.000000 15.9994 0
305 H2O 102 H2O H H 0.000000 1.0080 0
306 H2O 102 H2O H H 0.000000 1.0080 0
307 H2O 103 H2O O O 0.000000 15.9994 0
308 H2O 103 H2O H H 0.000000 1.0080 0
309 H2O 103 H2O H H 0.000000 1.0080 0
310 H2O 104 H2O O O 0.000000 15.9994 0
311 H2O 104 H2O H H 0.000000 1.0080 0
312 H2O 104 H2O H H 0.000000 1.0080 0
313 H2O 105 H2O O O 0.000000 15.9994 0
314 H2O 105 H2O H H 0.000000 1.0080 0
315 H2O 105 H2O H H 0.000000 1.0080 0
316 H2O 106 H2O O O 0.000000 15.9994 0
317 H2O 106 H2O H H 0.000000 1.0080 0
318 H2O 106 H2O H H 0.000000 1.0080 0
319 H2O 107 H2O O O 0.000000 15.9994 0
320 H2O 107 H2O H H 0.000000 1.0080 0
321 H2O 107 H2O H H 0.000000 1.0080 0
322 H2O 108 H2O O O 0.000000 15.9994 0
323 H2O 108 H2O H H 0.000000 1.0080 0
324 H2O 108 H2O H H 0.000000 1.0080 0
325 H2O 109 H2O O O 0.000000 15.9994 0
326 H2O 109 H2O H H 0.000000 1.0080 0
327 H2O 109 H2O H H 0.000000 1.0080 0
328 H2O 110 H2O O O 0.000000 15.9994 0
329 H2O 110 H2O H H 0.000000 1.0080 0
330 H2O 110 H2O H H 0.000000 1.0080 0
331 H2O 111 H2O O O 0.000000 15.9994 0
332 H2O 111 H2O H H 0.000000 1.0080 0
333 H2O 111 H2O H H 0.000000 1.0080 0
334 H2O 112 H2O O O 0.000000 15.9994 0
335 H2O 112 H2O H H 0.000000 1.0080 0
336 H2O 112 H2O H H 0.000000 1.0080 0
337 H2O 113 H2O O O 0.000000 15.9994 0
338 H2O 113 H2O H H 0.000000 1.0080 0
339 H2O 113 H2O H H 0.000000 1.0080 0
340 H2O 114 H2O O O 0.000000 15.9994 0
341 H2O 114 H2O H H 0.000000 1.0080 0
342 H2O 114 H2O H H 0.000000 1.0080 0
343 H2O 115 H2O O O 0.000000 15.9994 0
344 H2O 115 H2O H H 0.000000 1.0080 0
345 H2O 115 H2O H H 0.000000 1.0080 0
346 H2O 116 H2O O O 0.000000 15.9994 0
347 H2O 116 H2O H H 0.000000 1.0080 0
348 H2O 116 H2O H H 0.000000 1.0080 0
349 H2O 117 H2O O O 0.000000 15.9994 0
350 H2O 117 H2O H H 0.000000 1.0080 0
351 H2O 117 H2O H H 0.000000 1.0080 0
352 H2O 118 H2O O O 0.000000 15.9994 0
353 H2O 118 H2O H H 0.000000 1.0080 0
354 H2O 118 H2O H H 0.000000 1.0080 0
355 H2O 119 H2O O O 0.000000 15.9994 0
356 H2O 119 H2O H H 0.000000 1.0080 0
357 H2O 119 H2O H H 0.000000 1.0080 0
358 H2O 120 H2O O O 0.000000 15.9994 0
359 H2O 120 H2O H H 0.000000 1.0080 0
360 H2O 120 H2O H H 0.000000 1.0080 0
361 H2O 121 H2O O O 0.000000 15.9994 0
362 H2O 121 H2O H H 0.000000 1.0080 0
363 H2O 121 H2O H H 0.000000 1.0080 0
364 H2O 122 H2O O O 0.000000 15.9994 0
365 H2O 122 H2O H H 0.000000 1.0080 0
366 H2O 122 H2O H H 0.000000 1.0080 0
367 H2O 123 H2O O O 0.000000 15.9994 0
368 H2O 123 H2O H H 0.000000 1.0080 0
369 H2O 123 H2O H H 0.000000 1.0080 0
370 H2O 124 H2O O O 0.000000 15.9994 0
371 H2O 124 H2O H H 0.000000 1.0080 0
372 H2O 124 H2O H H 0.000000 1.0080 0
373 H2O 125 H2O O O 0.000000 15.9994 0
374 H2O 125 H2O H H 0.000000 1.0080 0
375 H2O 125 H2O H H 0.000000 1.0080 0
376 H2O 126 H2O O O 0.000000 15.9994 0
377 H2O 126 H2O H H 0.000000 1.0080 0
378 H2O 126 H2O H H 0.000000 1.0080 0
379 H2O 127 H2O O O 0.000000 15.9994 0
380 H2O 127 H2O H H 0.000000 1.0080 0
381 H2O 127 H2O H H 0.000000 1.0080 0
382 H2O 128 H2O O O 0.000000 15.9994 0
383 H2O 128 H2O H H 0.000000 1.0080 0
384 H2O 128 H2O H H 0.000000 1.0080 0
385 H2O 129 H2O O O 0.000000 15.9994 0
386 H2O 129 H2O H H 0.000000 1.0080 0
387 H2O 129 H2O H H 0.000000 1.0080 0
388 H2O 130 H2O O O 0.000000 15.9994 0
389 H2O 130 H2O H H 0.000000 1.0080 0
390 H2O 130 H2O H H 0.000000 1.0080 0
391 H2O 131 H2O O O 0.000000 15.9994 0
392 H2O 131 H2O H H 0.000000 1.0080 0
393 H2O 131 H2O H H 0.000000 1.0080 0
394 H2O 132 H2O O O 0.000000 15.9994 0
395 H2O 132 H2O H H 0.000000 1.0080 0
396 H2O 132 H2O H H 0.000000 1.0080 0
397 H2O 133 H2O O O 0.000000 15.9994 0
398 H2O 133 H2O H H 0.000000 1.0080 0
399 H2O 133 H2O H H 0.000000 1.0080 0
400 H2O 134 H2O O O 0.000000 15.9994 0
401 H2O 134 H2O H H 0.000000 1.0080 0
402 H2O 134 H2O H H 0.000000 1.0080 0
403 H2O 135 H2O O O 0.000000 15.9994 0
404 H2O 135 H2O H H 0.000000 1.0080 0
405 H2O 135 H2O H H 0.000000 1.0080 0
406 H2O 136 H2O O O 0.000000 15.9994 0
407 H2O 136 H2O H H 0.000000 1.0080 0
408 H2O 136 H2O H H 0.000000 1.0080 0
409 H2O 137 H2O O O 0.000000 15.9994 0
410 H2O 137 H2O H H 0.000000 1.0080 0
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412 H2O 138 H2O O O 0.000000 15.9994 0
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491 H2O 164 H2O H H 0.000000 1.0080 0
492 H2O 164 H2O H H 0.000000 1.0080 0
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495 H2O 165 H2O H H 0.000000 1.0080 0
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497 H2O 166 H2O H H 0.000000 1.0080 0
498 H2O 166 H2O H H 0.000000 1.0080 0
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500 H2O 167 H2O H H 0.000000 1.0080 0
501 H2O 167 H2O H H 0.000000 1.0080 0
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504 H2O 168 H2O H H 0.000000 1.0080 0
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509 H2O 170 H2O H H 0.000000 1.0080 0
510 H2O 170 H2O H H 0.000000 1.0080 0
511 H2O 171 H2O O O 0.000000 15.9994 0
512 H2O 171 H2O H H 0.000000 1.0080 0
513 H2O 171 H2O H H 0.000000 1.0080 0
514 H2O 172 H2O O O 0.000000 15.9994 0
515 H2O 172 H2O H H 0.000000 1.0080 0
516 H2O 172 H2O H H 0.000000 1.0080 0
517 H2O 173 H2O O O 0.000000 15.9994 0
518 H2O 173 H2O H H 0.000000 1.0080 0
519 H2O 173 H2O H H 0.000000 1.0080 0
520 H2O 174 H2O O O 0.000000 15.9994 0
521 H2O 174 H2O H H 0.000000 1.0080 0
522 H2O 174 H2O H H 0.000000 1.0080 0
523 H2O 175 H2O O O 0.000000 15.9994 0
524 H2O 175 H2O H H 0.000000 1.0080 0
525 H2O 175 H2O H H 0.000000 1.0080 0
526 H2O 176 H2O O O 0.000000 15.9994 0
527 H2O 176 H2O H H 0.000000 1.0080 0
528 H2O 176 H2O H H 0.000000 1.0080 0
529 H2O 177 H2O O O 0.000000 15.9994 0
530 H2O 177 H2O H H 0.000000 1.0080 0
531 H2O 177 H2O H H 0.000000 1.0080 0
532 H2O 178 H2O O O 0.000000 15.9994 0
533 H2O 178 H2O H H 0.000000 1.0080 0
534 H2O 178 H2O H H 0.000000 1.0080 0
535 H2O 179 H2O O O 0.000000 15.9994 0
536 H2O 179 H2O H H 0.000000 1.0080 0
537 H2O 179 H2O H H 0.000000 1.0080 0
538 H2O 180 H2O O O 0.000000 15.9994 0
539 H2O 180 H2O H H 0.000000 1.0080 0
540 H2O 180 H2O H H 0.000000 1.0080 0
541 H2O 181 H2O O O 0.000000 15.9994 0
542 H2O 181 H2O H H 0.000000 1.0080 0
543 H2O 181 H2O H H 0.000000 1.0080 0
544 H2O 182 H2O O O 0.000000 15.9994 0
545 H2O 182 H2O H H 0.000000 1.0080 0
546 H2O 182 H2O H H 0.000000 1.0080 0
547 H2O 183 H2O O O 0.000000 15.9994 0
548 H2O 183 H2O H H 0.000000 1.0080 0
549 H2O 183 H2O H H 0.000000 1.0080 0
550 H2O 184 H2O O O 0.000000 15.9994 0
551 H2O 184 H2O H H 0.000000 1.0080 0
552 H2O 184 H2O H H 0.000000 1.0080 0
553 H2O 185 H2O O O 0.000000 15.9994 0
554 H2O 185 H2O H H 0.000000 1.0080 0
555 H2O 185 H2O H H 0.000000 1.0080 0
556 H2O 186 H2O O O 0.000000 15.9994 0
557 H2O 186 H2O H H 0.000000 1.0080 0
558 H2O 186 H2O H H 0.000000 1.0080 0
559 H2O 187 H2O O O 0.000000 15.9994 0
560 H2O 187 H2O H H 0.000000 1.0080 0
561 H2O 187 H2O H H 0.000000 1.0080 0
562 H2O 188 H2O O O 0.000000 15.9994 0
563 H2O 188 H2O H H 0.000000 1.0080 0
564 H2O 188 H2O H H 0.000000 1.0080 0
565 H2O 189 H2O O O 0.000000 15.9994 0
566 H2O 189 H2O H H 0.000000 1.0080 0
567 H2O 189 H2O H H 0.000000 1.0080 0
568 H2O 190 H2O O O 0.000000 15.9994 0
569 H2O 190 H2O H H 0.000000 1.0080 0
570 H2O 190 H2O H H 0.000000 1.0080 0
571 H2O 191 H2O O O 0.000000 15.9994 0
572 H2O 191 H2O H H 0.000000 1.0080 0
573 H2O 191 H2O H H 0.000000 1.0080 0
574 H2O 192 H2O O O 0.000000 15.9994 0
575 H2O 192 H2O H H 0.000000 1.0080 0
576 H2O 192 H2O H H 0.000000 1.0080 0
577 H2O 193 H2O O O 0.000000 15.9994 0
578 H2O 193 H2O H H 0.000000 1.0080 0
579 H2O 193 H2O H H 0.000000 1.0080 0
580 H2O 194 H2O O O 0.000000 15.9994 0
581 H2O 194 H2O H H 0.000000 1.0080 0
582 H2O 194 H2O H H 0.000000 1.0080 0
583 H2O 195 H2O O O 0.000000 15.9994 0
584 H2O 195 H2O H H 0.000000 1.0080 0
585 H2O 195 H2O H H 0.000000 1.0080 0
586 H2O 196 H2O O O 0.000000 15.9994 0
587 H2O 196 H2O H H 0.000000 1.0080 0
588 H2O 196 H2O H H 0.000000 1.0080 0
589 H2O 197 H2O O O 0.000000 15.9994 0
590 H2O 197 H2O H H 0.000000 1.0080 0
591 H2O 197 H2O H H 0.000000 1.0080 0
592 H2O 198 H2O O O 0.000000 15.9994 0
593 H2O 198 H2O H H 0.000000 1.0080 0
594 H2O 198 H2O H H 0.000000 1.0080 0
595 H2O 199 H2O O O 0.000000 15.9994 0
596 H2O 199 H2O H H 0.000000 1.0080 0
597 H2O 199 H2O H H 0.000000 1.0080 0
598 H2O 200 H2O O O 0.000000 15.9994 0
599 H2O 200 H2O H H 0.000000 1.0080 0
600 H2O 200 H2O H H 0.000000 1.0080 0
601 H2O 201 H2O O O 0.000000 15.9994 0
602 H2O 201 H2O H H 0.000000 1.0080 0
603 H2O 201 H2O H H 0.000000 1.0080 0
604 H2O 202 H2O O O 0.000000 15.9994 0
605 H2O 202 H2O H H 0.000000 1.0080 0
606 H2O 202 H2O H H 0.000000 1.0080 0
607 H2O 203 H2O O O 0.000000 15.9994 0
608 H2O 203 H2O H H 0.000000 1.0080 0
609 H2O 203 H2O H H 0.000000 1.0080 0
610 H2O 204 H2O O O 0.000000 15.9994 0
611 H2O 204 H2O H H 0.000000 1.0080 0
612 H2O 204 H2O H H 0.000000 1.0080 0
613 H2O 205 H2O O O 0.000000 15.9994 0
614 H2O 205 H2O H H 0.000000 1.0080 0
615 H2O 205 H2O H H 0.000000 1.0080 0
616 H2O 206 H2O O O 0.000000 15.9994 0
617 H2O 206 H2O H H 0.000000 1.0080 0
618 H2O 206 H2O H H 0.000000 1.0080 0
619 H2O 207 H2O O O 0.000000 15.9994 0
620 H2O 207 H2O H H 0.000000 1.0080 0
621 H2O 207 H2O H H 0.000000 1.0080 0
622 H2O 208 H2O O O 0.000000 15.9994 0
623 H2O 208 H2O H H 0.000000 1.0080 0
624 H2O 208 H2O H H 0.000000 1.0080 0
625 H2O 209 H2O O O 0.000000 15.9994 0
626 H2O 209 H2O H H 0.000000 1.0080 0
627 H2O 209 H2O H H 0.000000 1.0080 0
628 H2O 210 H2O O O 0.000000 15.9994 0
629 H2O 210 H2O H H 0.000000 1.0080 0
630 H2O 210 H2O H H 0.000000 1.0080 0
631 H2O 211 H2O O O 0.000000 15.9994 0
632 H2O 211 H2O H H 0.000000 1.0080 0
633 H2O 211 H2O H H 0.000000 1.0080 0
634 H2O 212 H2O O O 0.000000 15.9994 0
635 H2O 212 H2O H H 0.000000 1.0080 0
636 H2O 212 H2O H H 0.000000 1.0080 0
637 H2O 213 H2O O O 0.000000 15.9994 0
638 H2O 213 H2O H H 0.000000 1.0080 0
639 H2O 213 H2O H H 0.000000 1.0080 0
640 H2O 214 H2O O O 0.000000 15.9994 0
641 H2O 214 H2O H H 0.000000 1.0080 0
642 H2O 214 H2O H H 0.000000 1.0080 0
643 H2O 215 H2O O O 0.000000 15.9994 0
644 H2O 215 H2O H H 0.000000 1.0080 0
645 H2O 215 H2O H H 0.000000 1.0080 0
646 H2O 216 H2O O O 0.000000 15.9994 0
647 H2O 216 H2O H H 0.000000 1.0080 0
648 H2O 216 H2O H H 0.000000 1.0080 0
649 H2O 217 H2O O O 0.000000 15.9994 0
650 H2O 217 H2O H H 0.000000 1.0080 0
651 H2O 217 H2O H H 0.000000 1.0080 0
652 H2O 218 H2O O O 0.000000 15.9994 0
653 H2O 218 H2O H H 0.000000 1.0080 0
654 H2O 218 H2O H H 0.000000 1.0080 0
655 H2O 219 H2O O O 0.000000 15.9994 0
656 H2O 219 H2O H H 0.000000 1.0080 0
657 H2O 219 H2O H H 0.000000 1.0080 0
658 H2O 220 H2O O O 0.000000 15.9994 0
659 H2O 220 H2O H H 0.000000 1.0080 0
660 H2O 220 H2O H H 0.000000 1.0080 0
661 H2O 221 H2O O O 0.000000 15.9994 0
662 H2O 221 H2O H H 0.000000 1.0080 0
663 H2O 221 H2O H H 0.000000 1.0080 0
664 H2O 222 H2O O O 0.000000 15.9994 0
665 H2O 222 H2O H H 0.000000 1.0080 0
666 H2O 222 H2O H H 0.000000 1.0080 0
667 H2O 223 H2O O O 0.000000 15.9994 0
668 H2O 223 H2O H H 0.000000 1.0080 0
669 H2O 223 H2O H H 0.000000 1.0080 0
670 H2O 224 H2O O O 0.000000 15.9994 0
671 H2O 224 H2O H H 0.000000 1.0080 0
672 H2O 224 H2O H H 0.000000 1.0080 0
673 H2O 225 H2O O O 0.000000 15.9994 0
674 H2O 225 H2O H H 0.000000 1.0080 0
675 H2O 225 H2O H H 0.000000 1.0080 0
676 H2O 226 H2O O O 0.000000 15.9994 0
677 H2O 226 H2O H H 0.000000 1.0080 0
678 H2O 226 H2O H H 0.000000 1.0080 0
679 H2O 227 H2O O O 0.000000 15.9994 0
680 H2O 227 H2O H H 0.000000 1.0080 0
681 H2O 227 H2O H H 0.000000 1.0080 0
682 H2O 228 H2O O O 0.000000 15.9994 0
683 H2O 228 H2O H H 0.000000 1.0080 0
684 H2O 228 H2O H H 0.000000 1.0080 0
685 H2O 229 H2O O O 0.000000 15.9994 0
686 H2O 229 H2O H H 0.000000 1.0080 0
687 H2O 229 H2O H H 0.000000 1.0080 0
688 H2O 230 H2O O O 0.000000 15.9994 0
689 H2O 230 H2O H H 0.000000 1.0080 0
690 H2O 230 H2O H H 0.000000 1.0080 0
691 H2O 231 H2O O O 0.000000 15.9994 0
692 H2O 231 H2O H H 0.000000 1.0080 0
693 H2O 231 H2O H H 0.000000 1.0080 0
694 H2O 232 H2O O O 0.000000 15.9994 0
695 H2O 232 H2O H H 0.000000 1.0080 0
696 H2O 232 H2O H H 0.000000 1.0080 0
697 H2O 233 H2O O O 0.000000 15.9994 0
698 H2O 233 H2O H H 0.000000 1.0080 0
699 H2O 233 H2O H H 0.000000 1.0080 0
700 H2O 234 H2O O O 0.000000 15.9994 0
701 H2O 234 H2O H H 0.000000 1.0080 0
702 H2O 234 H2O H H 0.000000 1.0080 0
703 H2O 235 H2O O O 0.000000 15.9994 0
704 H2O 235 H2O H H 0.000000 1.0080 0
705 H2O 235 H2O H H 0.000000 1.0080 0
706 H2O 236 H2O O O 0.000000 15.9994 0
707 H2O 236 H2O H H 0.000000 1.0080 0
708 H2O 236 H2O H H 0.000000 1.0080 0
709 H2O 237 H2O O O 0.000000 15.9994 0
710 H2O 237 H2O H H 0.000000 1.0080 0
711 H2O 237 H2O H H 0.000000 1.0080 0
712 H2O 238 H2O O O 0.000000 15.9994 0
713 H2O 238 H2O H H 0.000000 1.0080 0
714 H2O 238 H2O H H 0.000000 1.0080 0
715 H2O 239 H2O O O 0.000000 15.9994 0
716 H2O 239 H2O H H 0.000000 1.0080 0
717 H2O 239 H2O H H 0.000000 1.0080 0
718 H2O 240 H2O O O 0.000000 15.9994 0
719 H2O 240 H2O H H 0.000000 1.0080 0
720 H2O 240 H2O H H 0.000000 1.0080 0
721 H2O 241 H2O O O 0.000000 15.9994 0
722 H2O 241 H2O H H 0.000000 1.0080 0
723 H2O 241 H2O H H 0.000000 1.0080 0
724 H2O 242 H2O O O 0.000000 15.9994 0
725 H2O 242 H2O H H 0.000000 1.0080 0
726 H2O 242 H2O H H 0.000000 1.0080 0
727 H2O 243 H2O O O 0.000000 15.9994 0
728 H2O 243 H2O H H 0.000000 1.0080 0
729 H2O 243 H2O H H 0.000000 1.0080 0
730 H2O 244 H2O O O 0.000000 15.9994 0
731 H2O 244 H2O H H 0.000000 1.0080 0
732 H2O 244 H2O H H 0.000000 1.0080 0
733 H2O 245 H2O O O 0.000000 15.9994 0
734 H2O 245 H2O H H 0.000000 1.0080 0
735 H2O 245 H2O H H 0.000000 1.0080 0
736 H2O 246 H2O O O 0.000000 15.9994 0
737 H2O 246 H2O H H 0.000000 1.0080 0
738 H2O 246 H2O H H 0.000000 1.0080 0
739 H2O 247 H2O O O 0.000000 15.9994 0
740 H2O 247 H2O H H 0.000000 1.0080 0
741 H2O 247 H2O H H 0.000000 1.0080 0
742 H2O 248 H2O O O 0.000000 15.9994 0
743 H2O 248 H2O H H 0.000000 1.0080 0
744 H2O 248 H2O H H 0.000000 1.0080 0
745 H2O 249 H2O O O 0.000000 15.9994 0
746 H2O 249 H2O H H 0.000000 1.0080 0
747 H2O 249 H2O H H 0.000000 1.0080 0
748 H2O 250 H2O O O 0.000000 15.9994 0
749 H2O 250 H2O H H 0.000000 1.0080 0
750 H2O 250 H2O H H 0.000000 1.0080 0
751 H2O 251 H2O O O 0.000000 15.9994 0
752 H2O 251 H2O H H 0.000000 1.0080 0
753 H2O 251 H2O H H 0.000000 1.0080 0
754 H2O 252 H2O O O 0.000000 15.9994 0
755 H2O 252 H2O H H 0.000000 1.0080 0
756 H2O 252 H2O H H 0.000000 1.0080 0
757 H2O 253 H2O O O 0.000000 15.9994 0
758 H2O 253 H2O H H 0.000000 1.0080 0
759 H2O 253 H2O H H 0.000000 1.0080 0
760 H2O 254 H2O O O 0.000000 15.9994 0
761 H2O 254 H2O H H 0.000000 1.0080 0
762 H2O 254 H2O H H 0.000000 1.0080 0
763 IRN 1 IRN F3 F3 0.000000 55.8470 0
764 FEM 1 FEM F2 F2 0.000000 55.8470 0
508 !NBOND
1 2 1 3 4 5 4 6
7 8 7 9 10 11 10 12
13 14 13 15 16 17 16 18
19 20 19 21 22 23 22 24
25 26 25 27 28 29 28 30
31 32 31 33 34 35 34 36
37 38 37 39 40 41 40 42
43 44 43 45 46 47 46 48
49 50 49 51 52 53 52 54
55 56 55 57 58 59 58 60
61 62 61 63 64 65 64 66
67 68 67 69 70 71 70 72
73 74 73 75 76 77 76 78
79 80 79 81 82 83 82 84
85 86 85 87 88 89 88 90
91 92 91 93 94 95 94 96
97 98 97 99 100 101 100 102
103 104 103 105 106 107 106 108
109 110 109 111 112 113 112 114
115 116 115 117 118 119 118 120
121 122 121 123 124 125 124 126
127 128 127 129 130 131 130 132
133 134 133 135 136 137 136 138
139 140 139 141 142 143 142 144
145 146 145 147 148 149 148 150
151 152 151 153 154 155 154 156
157 158 157 159 160 161 160 162
163 164 163 165 166 167 166 168
169 170 169 171 172 173 172 174
175 176 175 177 178 179 178 180
181 182 181 183 184 185 184 186
187 188 187 189 190 191 190 192
193 194 193 195 196 197 196 198
199 200 199 201 202 203 202 204
205 206 205 207 208 209 208 210
211 212 211 213 214 215 214 216
217 218 217 219 220 221 220 222
223 224 223 225 226 227 226 228
229 230 229 231 232 233 232 234
235 236 235 237 238 239 238 240
241 242 241 243 244 245 244 246
247 248 247 249 250 251 250 252
253 254 253 255 256 257 256 258
259 260 259 261 262 263 262 264
265 266 265 267 268 269 268 270
271 272 271 273 274 275 274 276
277 278 277 279 280 281 280 282
283 284 283 285 286 287 286 288
289 290 289 291 292 293 292 294
295 296 295 297 298 299 298 300
301 302 301 303 304 305 304 306
307 308 307 309 310 311 310 312
313 314 313 315 316 317 316 318
319 320 319 321 322 323 322 324
325 326 325 327 328 329 328 330
331 332 331 333 334 335 334 336
337 338 337 339 340 341 340 342
343 344 343 345 346 347 346 348
349 350 349 351 352 353 352 354
355 356 355 357 358 359 358 360
361 362 361 363 364 365 364 366
367 368 367 369 370 371 370 372
373 374 373 375 376 377 376 378
379 380 379 381 382 383 382 384
385 386 385 387 388 389 388 390
391 392 391 393 394 395 394 396
397 398 397 399 400 401 400 402
403 404 403 405 406 407 406 408
409 410 409 411 412 413 412 414
415 416 415 417 418 419 418 420
421 422 421 423 424 425 424 426
427 428 427 429 430 431 430 432
433 434 433 435 436 437 436 438
439 440 439 441 442 443 442 444
445 446 445 447 448 449 448 450
451 452 451 453 454 455 454 456
457 458 457 459 460 461 460 462
463 464 463 465 466 467 466 468
469 470 469 471 472 473 472 474
475 476 475 477 478 479 478 480
481 482 481 483 484 485 484 486
487 488 487 489 490 491 490 492
493 494 493 495 496 497 496 498
499 500 499 501 502 503 502 504
505 506 505 507 508 509 508 510
511 512 511 513 514 515 514 516
517 518 517 519 520 521 520 522
523 524 523 525 526 527 526 528
529 530 529 531 532 533 532 534
535 536 535 537 538 539 538 540
541 542 541 543 544 545 544 546
547 548 547 549 550 551 550 552
553 554 553 555 556 557 556 558
559 560 559 561 562 563 562 564
565 566 565 567 568 569 568 570
571 572 571 573 574 575 574 576
577 578 577 579 580 581 580 582
583 584 583 585 586 587 586 588
589 590 589 591 592 593 592 594
595 596 595 597 598 599 598 600
601 602 601 603 604 605 604 606
607 608 607 609 610 611 610 612
613 614 613 615 616 617 616 618
619 620 619 621 622 623 622 624
625 626 625 627 628 629 628 630
631 632 631 633 634 635 634 636
637 638 637 639 640 641 640 642
643 644 643 645 646 647 646 648
649 650 649 651 652 653 652 654
655 656 655 657 658 659 658 660
661 662 661 663 664 665 664 666
667 668 667 669 670 671 670 672
673 674 673 675 676 677 676 678
679 680 679 681 682 683 682 684
685 686 685 687 688 689 688 690
691 692 691 693 694 695 694 696
697 698 697 699 700 701 700 702
703 704 703 705 706 707 706 708
709 710 709 711 712 713 712 714
715 716 715 717 718 719 718 720
721 722 721 723 724 725 724 726
727 728 727 729 730 731 730 732
733 734 733 735 736 737 736 738
739 740 739 741 742 743 742 744
745 746 745 747 748 749 748 750
751 752 751 753 754 755 754 756
757 758 757 759 760 761 760 762
254 !NTHETA
2 1 3 5 4 6 8 7 9
11 10 12 14 13 15 17 16 18
20 19 21 23 22 24 26 25 27
29 28 30 32 31 33 35 34 36
38 37 39 41 40 42 44 43 45
47 46 48 50 49 51 53 52 54
56 55 57 59 58 60 62 61 63
65 64 66 68 67 69 71 70 72
74 73 75 77 76 78 80 79 81
83 82 84 86 85 87 89 88 90
92 91 93 95 94 96 98 97 99
101 100 102 104 103 105 107 106 108
110 109 111 113 112 114 116 115 117
119 118 120 122 121 123 125 124 126
128 127 129 131 130 132 134 133 135
137 136 138 140 139 141 143 142 144
146 145 147 149 148 150 152 151 153
155 154 156 158 157 159 161 160 162
164 163 165 167 166 168 170 169 171
173 172 174 176 175 177 179 178 180
182 181 183 185 184 186 188 187 189
191 190 192 194 193 195 197 196 198
200 199 201 203 202 204 206 205 207
209 208 210 212 211 213 215 214 216
218 217 219 221 220 222 224 223 225
227 226 228 230 229 231 233 232 234
236 235 237 239 238 240 242 241 243
245 244 246 248 247 249 251 250 252
254 253 255 257 256 258 260 259 261
263 262 264 266 265 267 269 268 270
272 271 273 275 274 276 278 277 279
281 280 282 284 283 285 287 286 288
290 289 291 293 292 294 296 295 297
299 298 300 302 301 303 305 304 306
308 307 309 311 310 312 314 313 315
317 316 318 320 319 321 323 322 324
326 325 327 329 328 330 332 331 333
335 334 336 338 337 339 341 340 342
344 343 345 347 346 348 350 349 351
353 352 354 356 355 357 359 358 360
362 361 363 365 364 366 368 367 369
371 370 372 374 373 375 377 376 378
380 379 381 383 382 384 386 385 387
389 388 390 392 391 393 395 394 396
398 397 399 401 400 402 404 403 405
407 406 408 410 409 411 413 412 414
416 415 417 419 418 420 422 421 423
425 424 426 428 427 429 431 430 432
434 433 435 437 436 438 440 439 441
443 442 444 446 445 447 449 448 450
452 451 453 455 454 456 458 457 459
461 460 462 464 463 465 467 466 468
470 469 471 473 472 474 476 475 477
479 478 480 482 481 483 485 484 486
488 487 489 491 490 492 494 493 495
497 496 498 500 499 501 503 502 504
506 505 507 509 508 510 512 511 513
515 514 516 518 517 519 521 520 522
524 523 525 527 526 528 530 529 531
533 532 534 536 535 537 539 538 540
542 541 543 545 544 546 548 547 549
551 550 552 554 553 555 557 556 558
560 559 561 563 562 564 566 565 567
569 568 570 572 571 573 575 574 576
578 577 579 581 580 582 584 583 585
587 586 588 590 589 591 593 592 594
596 595 597 599 598 600 602 601 603
605 604 606 608 607 609 611 610 612
614 613 615 617 616 618 620 619 621
623 622 624 626 625 627 629 628 630
632 631 633 635 634 636 638 637 639
641 640 642 644 643 645 647 646 648
650 649 651 653 652 654 656 655 657
659 658 660 662 661 663 665 664 666
668 667 669 671 670 672 674 673 675
677 676 678 680 679 681 683 682 684
686 685 687 689 688 690 692 691 693
695 694 696 698 697 699 701 700 702
704 703 705 707 706 708 710 709 711
713 712 714 716 715 717 719 718 720
722 721 723 725 724 726 728 727 729
731 730 732 734 733 735 737 736 738
740 739 741 743 742 744 746 745 747
749 748 750 752 751 753 755 754 756
758 757 759 761 760 762
0 !NPHI
0 !NIMPHI
0 !NDON
0 !NACC
0 !NNB

18
tests/NEB/regtest-4/tidy Executable file
View file

@ -0,0 +1,18 @@
#!/bin/tcsh
# Script to clean files after execution of a test
echo "This script will clean the directory" $PWD "from scratch files.."
echo
foreach file (`cvs update -A -P|grep '? '|awk '{print $2}'`)
if ( ${file:e} == 'inp' ) then
echo "This files could be a new input file you don't want to be deleted.. Do you really want it deleted?"
if ( $1 == "-int" ) then
echo "You requested to run the cleaning script interactively! Forget about complains!"
rm -f $file
else
rm -i $file
endif
else
rm -f $file
endif
end
rm -f *.bak

5
tests/QS/regtest-ot-1/TEST_FILES
View file

@ -42,5 +42,6 @@ H2O-OT-ASPC-6.inp 1
# Input driven basis set and potential
H2O-bs_input.inp 1
# Mode selectiv vibrational analysis and intensities
H2O-VIB-MS-INT-1.inp 21
H2O-VIB-MS-INT-2.inp 21
H2O-VIB-MS-INT-1.inp 21
H2O-VIB-MS-INT-2.inp 21
vib-mixed.inp 8

125
tests/QS/regtest-ot-1/vib-mixed.inp Normal file
View file

@ -0,0 +1,125 @@
&MULTIPLE_FORCE_EVALS
FORCE_EVAL_ORDER 2 3
&END
&FORCE_EVAL
METHOD MIXED
&MIXED
MIXING_TYPE GENMIX
&GENERIC
MIXING_FUNCTION X+Y
VARIABLES X Y
&END GENERIC
GROUP_PARTITION 3 1
&END
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
UNIT ANGSTROM
&END CELL
&COORD
O -0.0005010000 1.5173980000 0.0000000000
H 0.0944820000 0.5534860000 0.0000000000
H 0.9013420000 1.8476590000 0.0000000000
&END COORD
&KIND H
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-HCTH120-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-PADE
POTENTIAL GTH-HCTH120-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&FORCE_EVAL
METHOD Quickstep
&DFT
&MGRID
CUTOFF 100
&END MGRID
&QS
WF_INTERPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
&OUTER_SCF
EPS_SCF 1.E-2
MAX_SCF 5
&END OUTER_SCF
SCF_GUESS ATOMIC
MAX_SCF 30
EPS_SCF 1.E-2
&OT T
MINIMIZER DIIS
N_DIIS 9
&END OT
&END SCF
&XC
&XC_FUNCTIONAL HCTH120
&END XC_FUNCTIONAL
&END XC
POTENTIAL_FILE_NAME ./POTENTIAL
BASIS_SET_FILE_NAME ./BASIS_SET
&END DFT
&END FORCE_EVAL
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
&NONBONDED
&GENPOT
ATOMS O O
FUNCTION A+B*EXP(-C*X)
VARIABLES X
PARAMETERS A B C
VALUES 0. 0.11 0.749685866
RCUT 7.
RMIN 0.
RMAX 10.
&END GENPOT
&GENPOT
ATOMS H H
FUNCTION A+B*EXP(-C*X)
VARIABLES X
PARAMETERS A B C
VALUES 0. 0. 0.
RCUT 7.
RMIN 0.
RMAX 10.
&END GENPOT
&GENPOT
ATOMS O H
FUNCTION A+B*EXP(-C*X)
VARIABLES X
PARAMETERS A B C
VALUES 0. 0. 0.
RCUT 7.
RMIN 0.
RMAX 10.
&END GENPOT
&END NONBONDED
&CHARGE
ATOM O
CHARGE 0.0
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.0
&END CHARGE
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE none
&END EWALD
&END POISSON
&END MM
&END FORCE_EVAL
&GLOBAL
PROJECT w2
RUN_TYPE VIBRATIONAL_ANALYSIS
PRINT_LEVEL LOW
&END GLOBAL
&VIBRATIONAL_ANALYSIS
NPROC_REP 4
&END VIBRATIONAL_ANALYSIS

1
tests/TEST_DIRS
View file

@ -51,6 +51,7 @@ DFTB/regtest-nonscc
SE/regtest
QS/regtest-nmr-3
KG/regtest
NEB/regtest-4
NEB/regtest-3
Fist/regtest-8
FE/regtest-1