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Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
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Compute value & uncertainty from GSAS-II parameters & covariance matrix #18

Closed briantoby closed 2 months ago

briantoby commented 6 months ago

Provide users with a mechanism to supply an arbitrary equation into GSAS-II that derives a value from the fitted parameters. The derivatives for that equation can then be determined numerically and the uncertainty for that parameter can then be evaluated.

briantoby commented 2 months ago

started on this.

Mathew suggests looking at Automatic differentiation (https://jax.readthedocs.io/en/latest/automatic-differentiation.html). See https://jax.readthedocs.io/en/latest/automatic-differentiation.html#taking-gradients-with-jax-grad.