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