Difference between revisions of "DisconnectionDPS"

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import>Mp466
 
import>Mp466
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disconnection_DPS is a hacked version of disconnection that can read in pathsample generated output
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'''disconnection_DPS''' is a hacked version of disconnection that can read in pathsample generated output
 
files min.data, and ts.data. It also has the ability of producing postscripts with color.
 
files min.data, and ts.data. It also has the ability of producing postscripts with color.
The disconnection programs are currently only compiled with the Portland fortran compilers.
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The disconnection programs are currently only compiled with the Portland Fortran compilers.
 
The input parameters are read from a file called dinfo.
 
The input parameters are read from a file called dinfo.
   
A Minmimal example of dinfo
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A Minimal example of dinfo
 
delta 15
 
delta 15
 
first -490.0
 
first -490.0
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ts ts.data
 
ts ts.data
   
delta - energy difference between levels \
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delta - energy difference between levels
first - qualifies highest energy state \
 
levels - specifies number energy levels \
 
minima - filename with 2 columns minima index minma energy \
 
ts - filename with 4 columns ts index number, ts energy, number of 1st connected minimum, number of 2nd connected minimum,
 
   
 
first - qualifies highest energy state
   
 
levels - specifies number energy levels
there are many other flags for centering the trunk, output files, output appearence.
 
  +
 
minima - file name with 2 columns minima index minima energy
  +
 
ts - file name with 4 columns ts index number, ts energy, number of 1st connected minimum, number of 2nd connected minimum,
  +
 
There are many other flags for centering the trunk, output files, output appearance.
  +
The minima can be reorganized with '''manipulate.f90'''. Nodes are only moved horizontally.

Revision as of 14:59, 1 July 2008

disconnection_DPS is a hacked version of disconnection that can read in pathsample generated output files min.data, and ts.data. It also has the ability of producing postscripts with color. The disconnection programs are currently only compiled with the Portland Fortran compilers. The input parameters are read from a file called dinfo.

A Minimal example of dinfo

     delta   15
     first   -490.0
     levels  10
     minima  min.data
     ts      ts.data

delta - energy difference between levels

first - qualifies highest energy state

levels - specifies number energy levels

minima - file name with 2 columns minima index minima energy

ts - file name with 4 columns ts index number, ts energy, number of 1st connected minimum, number of 2nd connected minimum,

There are many other flags for centering the trunk, output files, output appearance. The minima can be reorganized with manipulate.f90. Nodes are only moved horizontally.