Completed reciprocal part force calculation. #4
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added 9 commits
August 26, 2021 11:49
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Roy-Kid
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Feb 15, 2022
Reorganized params; remove optional params(kappa, pme_order)
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key changes:
generate_construct_local_framewhich generates a jax function, ready for jit optimisation, to construct local frame matrices.rot_global2local,rot_local2globalin jax code.ADMPForce.compile_reci_space_energy_and_force(): must be run before runningcalc_reci_space_energy_and_forceto assemble the necessary components which make uppme_reciprocal.