jax_md_mod.custom_quantity.init_tcf_nbrs

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jax_md_mod.custom_quantity.init_tcf_nbrs#

init_tcf_nbrs(displacement_fn, tcf_params, reference_box=None, nbrs_init=None, batch_size=1000, max_weight_multiplier=1.2, tcf_species=None)[source]#

Initializes a function to compute the triplet correlation function (TCF).

This function assumes that the neighbor list cutoff matches the TCF cutoff.

Parameters:

  • displacement_fn – Displacement function

  • tcf_params (TCFParams) – TCFParams defining the hyperparameters of the TCF

  • nbrs_init (NeighborList) – Initial neighborlist to estimate maximum number of triplets

  • max_weight_multiplier (float) – Multiplier for estimate of number of triplets

  • batch_size (int) – Batch size for more efficient binning of triplets

  • reference_box (Array) – Simulation box. Can be provided here for constant boxes or on-the-fly as kwarg 'box', e.g., for NPT ensemble

Returns:

A function that takes a simulation state with neighborlist and returns the instantaneous tcf.

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