Comments (7)
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Yes, I meant per config_type quantities. Thanks, I will take a look at gap_fit.f95. And, just to be clear, we only want to make a modification for internal use, since there is a project for which we're experimenting with lots of different config types that require different regularization, I'm not suggesting to add this to master.
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Aha, that sounds even more handy, since we already parse the database to add per-force-component regularization anyway. Is this a specific keyword (which?) in the extxyz header?
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OK, so indeed energy_sigma
is what we were after. This is the bit of relevant "documentation":
call param_register(params, 'kernel_regularisation_parameter_name', 'sigma', sigma_parameter_name, &
help_string="kernel regularisation parameters for a given configuration in the database. &
Overrides the command line values (both defaults and config-type-specific values). In the input XYZ file, it must be prepended by energy_, force_, virial_ or hessian_", altkey="sigma_parameter_name")
Thanks @noambernstein and @gabor1
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Related Issues (20)
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