nnp_cell_list Module Reference

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. More...

Functions/Subroutines
subroutine, public	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_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.

Detailed Description

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.

Author

Dhruv Sharma (ds217.nosp@m.3@ca.nosp@m.m.ac..nosp@m.uk)

Christoph Schran (chris.nosp@m.toph.nosp@m..schr.nosp@m.an@r.nosp@m.ub.de)

Date

2026-05-21

Function/Subroutine Documentation

nnp_prepare_cell_list_cache()

subroutine, public nnp_cell_list::nnp_prepare_cell_list_cache

(

type(nnp_type), intent(inout), pointer

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.

Parameters

nnp	NNP environment whose cell_list_cache is prepared from current positions.

Author

Dhruv Sharma (ds217.nosp@m.3@ca.nosp@m.m.ac..nosp@m.uk)

Definition at line 55 of file nnp_cell_list.F.

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nnp_compute_neighbors_cell_list()

subroutine, public nnp_cell_list::nnp_compute_neighbors_cell_list	(	type(nnp_type), intent(inout), pointer	nnp,
		type(nnp_neighbor_type), intent(inout)	neighbor,
		integer, intent(in)	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.

Parameters

nnp	NNP environment with cell_list_cache and neighbor_interface_state ready
neighbor	per-atom neighbour view filled in place (counters zeroed before this call)
i	central-atom index in the global ordering

Author

Dhruv Sharma (ds217.nosp@m.3@ca.nosp@m.m.ac..nosp@m.uk)

Christoph Schran (chris.nosp@m.toph.nosp@m..schr.nosp@m.an@r.nosp@m.ub.de)

Definition at line 339 of file nnp_cell_list.F.

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