nnp_cell_list.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	nnp_cell_list
	Linked-cell neighbour finder with a Verlet skin for the NNP descriptor. Owns the per-nnp cell-list cache (positions, image pool, head/next chain, bin geometry), rebuilds or rebins it as atoms move, and walks it to fill the per-element neighbour buffers. Each &NNP force_eval owns its cache, so the lifetime tracks nnp_env_release.

Functions/Subroutines
subroutine, public	nnp_cell_list::nnp_prepare_cell_list_cache (nnp)
	Prepare the cell-list cache for the current force evaluation: wrap positions into the primary cell, then either rebuild the bin geometry (cell, atom-count, cutoff or large-drift change) or rebin the chain in place while the Verlet skin still holds. Call once per force evaluation, before any nnp_compute_neighbors_cell_list call.
subroutine, public	nnp_cell_list::nnp_compute_neighbors_cell_list (nnp, neighbor, i)
	Fill the ACSF neighbour buffers for one central atom by walking the linked-cell stencil around its bin, pushing (j, dr, r) into the per-species-pair slabs for entries inside each pair cutoff. The own-bin self image (i == j, zero shift) is skipped.