1$Id$
2rphwrt and sort have really stupid file 30 access patterns.
3too many opens.
4
5drdynwchem* (task_drdy)
6   |
7   |-slaves- drdy_synch*
8   |
9   |-Input_for_drdy*
10   |           |
11   |           |-read_drdy_rtdb*
12   |           |      |
13   |           |      |-rline*
14   |           |      |-rgener*
15   |           |      |     |
16   |           |      |     |-ratoms*
17   |           |      |
18   |           |      |-rstat*
19   |           |      |    |
20   |           |      |    |rgeom*
21   |           |      |    |rgsad*
22   |           |      |
23   |           |      |-rpath*
24   |           |
25   |           |-trans*
26   |           |-center*
27   |           |-rotx*
28   |
29   |-potset_nwchem* (checks for basis info and drdy:theory)
30   |-rphwrt(0) (writes fu30)
31   |-sort (reads fu30)
32   |   |
33   |   |-restor
34   |   |
35   |
36   |-react
37   |    |
38   |    |-pot2
39   |    |-react2
40   |
41   |-saddle
42   |    |
43   |    |-pot2
44   |    |-rphwrt(5)
45   |
46   |-rphwrt(6)
47   |-setpth
48   |    |
49   |    |-diagf
50   |    |   |
51   |    |   |-rsp
52   |    |
53   |    |-pmlqsp
54   |    |   |
55   |    |   |-pot2
56   |    |   |-pot2
57   |    |   |-mxlneq
58   |    |
59   |-path
60   |    |
61   |    |-path2
62   |    |    |
63   |    |    |-euler
64   |    |    |-pmlqa
65   |    |    |-pmclqa
66   |    |    |-pmcube
67   |    |
68   |    |-pot1
69   |    |-pot2
70   |    |-rphwrt(7)
71   |    |-path2
72   |    |-path2
73   |    |-pot1
74   |    |-pot2
75   |    |-rphwrt(7)
76   |    |-path2
77   |    |-euler
78   |    |-pmlqa
79   |    |-pot1
80   |    |-pot2
81   |    |-rphwrt(7)
82   |    |-path2
83   |    |-
84   |    |
85   |-sort
86
87
88
89
90vectors_input: scf dft prop mp2 mcscf
91
92
93
94input stuff
95*general
96 [title
97  titleline]
98 [restart]  ! problem
99 [atoms
100    lexical atom index [atomic number|atomic symbol] [mass]
101  end]
102
103*react1|*react2|*prod1|*prod2|*start
104  geom
105    lexical atom index  x-coord y-coord z-coord
106  end
107  species [atomic|lints|linrp|nonlints|nonlinrp]
108
109*path
110 scalemass real_number
111 sstep real_number
112 ssave real_number
113 slp real_number
114 slm real_number
115 saddle
116 nosaddle
117 sign [reactan|product]
118 integra [euler|lqa|clqa|cube]
119
120sample input deck
121h3tr1.dat
122*GENERAL
123  TITLE
124    Test run: H+H2 reaction, Euler integration, no restart
125
126  ATOMS
127    1  H
128    2  H
129    3  H
130  END
131
132*REACT1
133   GEOM
134     1   0.0   0.0   0.0
135     2   0.0   0.0   1.3886144
136   END
137
138   SPECIES LINRP
139
140*REACT2
141
142   GEOM
143    3    0.0   0.0    190.3612132
144   END
145
146   SPECIES  ATOMIC
147
148*PROD2
149
150  GEOM
151   1  0.0   0.0 190.3612132
152  END
153
154  SPECIES  ATOMIC
155
156*PROD1
157  GEOM
158   2    0.0   0.0   1.3886144
159   3    0.0   0.0   0.0
160  END
161
162  SPECIES  LINRP
163
164*START
165  GEOM
166   1    0.0   0.0  -1.76531973
167   2    0.0   0.0   0.0
168   3    0.0   0.0   1.76531973
169  END
170
171  SPECIES  LINTS
172
173*PATH
174   SSTEP  0.01
175   SSAVE  0.05
176   SLP    0.50
177   SLM   -0.50
178   SCALEMASS    0.6718993
179
180   INTEGRA EULER
181
182