Added an example that converts basis functions when running QMC with JAX#492
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lkwagner merged 1 commit intoWagnerGroup:masterfrom Oct 31, 2025
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…ncontracted for using qmc with jax
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The JAX evaluator for GTO currently only supports Cartesian basis functions, which also have to be uncontracted if the system is periodic. This example includes a recipe for spherical-contracted-to-Cartesian-uncontracted conversion and shows how it is used before running optimization with JAX.