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Add initial/mean point to chains to fix #243 #249

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Nov 28, 2023
Merged

Add initial/mean point to chains to fix #243 #249

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4ca7923
Add initial/mean point to chains #243
toastedcrumpets Nov 14, 2023
49f7067
A update/fix for the test suite
toastedcrumpets Nov 22, 2023
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1 change: 1 addition & 0 deletions espei/optimizers/opt_mcmc.py
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Expand Up @@ -96,6 +96,7 @@ def initialize_new_chains(params, chains_per_parameter, std_deviation, determini
# apply a Gaussian random to each parameter with std dev of std_deviation*parameter
tiled_parameters = np.tile(params, (nchains, 1))
chains = rng.normal(tiled_parameters, np.abs(tiled_parameters * std_deviation))
chains[0] = params #Ensure the initial guess is always included in the set, as the std_deviation may be too large to generate feasible points around a "good" initial point.
return chains

@staticmethod
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