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If plotpointfile is defined in your parameter file, potfit will write this file after the optimization is complete.

The plotpointfile contains a special representation of the potentials, only including the datapoints corresponding to parameters in the optimization. If you need the interpolated potentials, take a look at the plotfile.


The format is very simple, the potentials are written in the same order as in the potential file and are separated by two empty lines.

 # distance potential_value internal_parameter_number
 .800000e+00 1.371272e+00 2
 2.005203e+00 7.580872e-01 3
 2.210407e+00 3.380089e-01 4
 2.415610e+00 6.320161e-02 5

Here is an example, showing a potential that was optimized at 25 sampling points.

This feature is only available for tabulated potentials.

output/plotpointfile.txt ยท Last modified: 2018/09/23 11:02 by daniel