$Id: NOTES 19708 2010-10-29 18:04:21Z d3y133 $
rphwrt and sort have really stupid file 30 access patterns.
too many opens. 

drdynwchem* (task_drdy)
   |
   |-slaves- drdy_synch*
   |
   |-Input_for_drdy*
   |           |
   |           |-read_drdy_rtdb*
   |           |      |
   |           |      |-rline*
   |           |      |-rgener*
   |           |      |     |
   |           |      |     |-ratoms*
   |           |      |
   |           |      |-rstat*
   |           |      |    |
   |           |      |    |rgeom*
   |           |      |    |rgsad*
   |           |      |
   |           |      |-rpath*
   |           |
   |           |-trans*
   |           |-center*
   |           |-rotx*
   |
   |-potset_nwchem* (checks for basis info and drdy:theory)
   |-rphwrt(0) (writes fu30)
   |-sort (reads fu30)
   |   |
   |   |-restor
   |   |
   | 
   |-react 
   |    |
   |    |-pot2
   |    |-react2
   |
   |-saddle
   |    |
   |    |-pot2
   |    |-rphwrt(5)
   |
   |-rphwrt(6)
   |-setpth
   |    |
   |    |-diagf
   |    |   |
   |    |   |-rsp
   |    |  
   |    |-pmlqsp
   |    |   |
   |    |   |-pot2
   |    |   |-pot2
   |    |   |-mxlneq
   |    |  
   |-path
   |    |
   |    |-path2
   |    |    |
   |    |    |-euler
   |    |    |-pmlqa
   |    |    |-pmclqa
   |    |    |-pmcube
   |    |
   |    |-pot1
   |    |-pot2
   |    |-rphwrt(7)
   |    |-path2
   |    |-path2
   |    |-pot1
   |    |-pot2
   |    |-rphwrt(7)
   |    |-path2
   |    |-euler
   |    |-pmlqa
   |    |-pot1
   |    |-pot2
   |    |-rphwrt(7)
   |    |-path2
   |    |-
   |    |
   |-sort




vectors_input: scf dft prop mp2 mcscf



input stuff
*general
 [title
  titleline]
 [restart]  ! problem
 [atoms
    lexical atom index [atomic number|atomic symbol] [mass]
  end]

*react1|*react2|*prod1|*prod2|*start
  geom
    lexical atom index  x-coord y-coord z-coord
  end
  species [atomic|lints|linrp|nonlints|nonlinrp]

*path
 scalemass real_number
 sstep real_number
 ssave real_number
 slp real_number
 slm real_number
 saddle
 nosaddle
 sign [reactan|product]
 integra [euler|lqa|clqa|cube]

sample input deck
h3tr1.dat
*GENERAL
  TITLE
    Test run: H+H2 reaction, Euler integration, no restart

  ATOMS
    1  H
    2  H
    3  H
  END

*REACT1
   GEOM
     1   0.0   0.0   0.0
     2   0.0   0.0   1.3886144
   END 

   SPECIES LINRP

*REACT2

   GEOM
    3    0.0   0.0    190.3612132
   END

   SPECIES  ATOMIC

*PROD2

  GEOM
   1  0.0   0.0 190.3612132
  END

  SPECIES  ATOMIC

*PROD1
  GEOM
   2    0.0   0.0   1.3886144
   3    0.0   0.0   0.0
  END

  SPECIES  LINRP

*START
  GEOM
   1    0.0   0.0  -1.76531973
   2    0.0   0.0   0.0
   3    0.0   0.0   1.76531973
  END

  SPECIES  LINTS

*PATH
   SSTEP  0.01 
   SSAVE  0.05 
   SLP    0.50 
   SLM   -0.50
   SCALEMASS    0.6718993

   INTEGRA EULER
   
