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Optimizer intended for fitting parameters. Uses RFO/BFGS optimizer with numerical gradients. Minimizes result of a calculation interfaced as follows: * optimize_parameters calls a script, passing current parameters as commandline arguments. * the output of the script (must be a single number) is read Initial values of the parameters as well as various settings are provided from commandline, type "optimize_parameters -h" to get list of options. !Example Optimization of damping function in empirical dispersion correction in SCC-DFTB. (Only an example, it will hardly yield usable results.) Template input file, containing the necessary setup, with placeholders instead of the parameters (templete.yaml): {{interface: dftb dftb_dispersion: no # Do not use the default dispersion # Empirical dispersion, optimization of damping function modifiers: dispersion dispersion_para: "%sr%, %alpha%"}} Script that creates actual input file with parameters read as arguments, runs the calculation and prints the value to be minimized (step.sh): {{#!/bin/bash # Use sed to replace placeholders with actual values sed -e "s/%sr%/^/" -e "s/%alpha%/^/" template.yaml > input.yaml # Run calculation, extract RMSE from the output # -l switch is used to print the results with more decimal places cuby_dataset -l input.yaml S22 | awk '/RMSE/ {print }' }} To run this example, type: {{optimize_parameters -d 0.005 -p "1.5, 23.0" ./step.sh}}
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