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Clean jastrow output #1525
Clean jastrow output #1525
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The builder, and the bspline and polynomial 3-body factors. Put the parameters in the debug output.
Summary of number of parameters for each type of correlation.
It would be good to also print out the value of the "function" XML attribute, i.e. "bspline" in the case of J1/J2 and "polynomial" for J3. |
I think it would be consistent with our atomic position output to also print the Jastrow parameters with verbosity=high. I am happy with not printing them by default. |
Q. What is printed now in an optimization run? Does the optimizer trigger printing of the parameters? |
@markdewing can we have more compact print out?
@prckent our |
I also don't see a reason not printing cusp and cutoff by default. My feeling is any effective control parameters given by user from xml must be always reflected in the output. Users should not need debug if they need to verify their input. |
@ye-luo Make an issue or PR to adjust verbosity=high. Certainly there are is a long term issue about what to do with large numbers of parameters, but that is not something to be solved in this PR. |
General comment on these output improvements: the main goal is to get to sensible, logically formatted output that is interpretable to a general user. I don't have strong opinions on what is printed by default vs high. For sure we each have some biases that reflect the calculations we do. We can adjust what is/is not printed at each output level over time. At the moment there is XML, redundancy, variables of unclear meaning, printing of internal code status etc., so cleanup is badly needed. Debug can be ugly but the default output should be readily understandable. |
@prckent issue created. |
A bit more complicated than I thought. May be it is time to rename put() to parseXML() and also add an output stream as an argument to have a better print control of all the functors. |
Add the function attribute to the output. Add parameter output at high verbosity. Cusp and cutoff are printed at low verbosity. No space before colons, to be consistent with previous output cleanup.
Output for low verbosity:
Output for high verbosity:
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This organizes some of the output for the Jastrow builder, and for the bspline and the polynomial 3-body Jastrows (which seem to the be most commonly used ones).
The output of parameter values is relegated to the debug output.
The new output for high verbosity:
The output for low verbosity: