nnp_neighbor_interface Module Reference

Per-nnp persistent neighbour-interface state for the NNP hot path. Separates neighbour bookkeeping from the ACSF and network loops: species-pair routing is precomputed once and per-element work buffers are reused. State lives on the parent nnp_type, so each &NNP force_eval keeps its own copy and the lifetime tracks nnp_env_release. More...

Functions/Subroutines
subroutine, public	nnp_neighbor_interface_prepare (nnp)
	Ensure pair-routing metadata and reusable workspaces are ready for the current NNP model.
subroutine, public	nnp_neighbor_interface_reset_neighbor (nnp, ind)
	Reset per-group neighbour counters for one central element before refilling the reusable buffers. Zeroes n_rad/n_ang1/n_ang2; the (ind, dist) slabs are kept allocated and overwritten in place by the next push.
subroutine, public	nnp_grp_grow_dgdr (grp, n_needed)
	Ensure a per-group dG/dr buffer holds n_needed neighbours, growing by 1.5x (with an additive floor) so reallocation amortizes to O(1) over a trajectory. grpdata is allocated on return (cap >= 1), so callers can ASSOCIATE-bind it even for a zero-trip loop.
subroutine, public	nnp_neigh_grp_grow (grp, n_needed)
	Ensure a per-group (ind, dist) neighbour buffer holds n_needed entries. Called from inside the linked-cell push loop, so existing entries are preserved on grow via MOVE_ALLOC. 1.5x growth amortizes reallocation to O(1) over a trajectory.
subroutine, public	nnp_workspace_grow_caches (workspace, n_needed)
	Ensure the four per-element angular cutoff caches hold at least n_needed entries. These 1D scratch arrays are reused across angular groups within one nnp_calc_acsf call, so the peak is MAX_s(n_ang1) and MAX_s(n_ang2). 1.5x lazy growth.

Detailed Description

Per-nnp persistent neighbour-interface state for the NNP hot path. Separates neighbour bookkeeping from the ACSF and network loops: species-pair routing is precomputed once and per-element work buffers are reused. State lives on the parent nnp_type, so each &NNP force_eval keeps its own copy and 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_neighbor_interface_prepare()

subroutine, public nnp_neighbor_interface::nnp_neighbor_interface_prepare

(

type(nnp_type), intent(inout)

nnp

)

Ensure pair-routing metadata and reusable workspaces are ready for the current NNP model.

Parameters

nnp	NNP environment whose neighbor_interface_state will be (re)built if needed.

Author

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

Definition at line 46 of file nnp_neighbor_interface.F.

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nnp_neighbor_interface_reset_neighbor()

subroutine, public nnp_neighbor_interface::nnp_neighbor_interface_reset_neighbor	(	type(nnp_type), intent(inout)	nnp,
		integer, intent(in)	ind
	)

Reset per-group neighbour counters for one central element before refilling the reusable buffers. Zeroes n_rad/n_ang1/n_ang2; the (ind, dist) slabs are kept allocated and overwritten in place by the next push.

Parameters

nnp	NNP environment whose neighbor_interface_state will have its counters cleared.
ind	central-element index (1..nnpn_ele) whose workspace is reset.

Author

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

Definition at line 77 of file nnp_neighbor_interface.F.

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nnp_grp_grow_dgdr()

subroutine, public nnp_neighbor_interface::nnp_grp_grow_dgdr	(	type(nnp_dgdr_grp_type), intent(inout)	grp,
		integer, intent(in)	n_needed
	)

Ensure a per-group dG/dr buffer holds n_needed neighbours, growing by 1.5x (with an additive floor) so reallocation amortizes to O(1) over a trajectory. grpdata is allocated on return (cap >= 1), so callers can ASSOCIATE-bind it even for a zero-trip loop.

Parameters

grp	per-element dGdr group whose data slab is reallocated if undersized
n_needed	minimum required capacity (third dim of grpdata)

Author

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

Definition at line 378 of file nnp_neighbor_interface.F.

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nnp_neigh_grp_grow()

subroutine, public nnp_neighbor_interface::nnp_neigh_grp_grow	(	type(nnp_neigh_grp_type), intent(inout)	grp,
		integer, intent(in)	n_needed
	)

Ensure a per-group (ind, dist) neighbour buffer holds n_needed entries. Called from inside the linked-cell push loop, so existing entries are preserved on grow via MOVE_ALLOC. 1.5x growth amortizes reallocation to O(1) over a trajectory.

Parameters

grp	per-species-pair neighbour group whose (ind, dist) buffers grow
n_needed	minimum required entry count

Author

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

Definition at line 402 of file nnp_neighbor_interface.F.

nnp_workspace_grow_caches()

subroutine, public nnp_neighbor_interface::nnp_workspace_grow_caches	(	type(nnp_neighbor_workspace_type), intent(inout)	workspace,
		integer, intent(in)	n_needed
	)

Ensure the four per-element angular cutoff caches hold at least n_needed entries. These 1D scratch arrays are reused across angular groups within one nnp_calc_acsf call, so the peak is MAX_s(n_ang1) and MAX_s(n_ang2). 1.5x lazy growth.

Parameters

workspace	per-element workspace whose fc_cache1/dfc_cache1/fc_cache2/dfc_cache2 grow
n_needed	minimum required cache length

Author

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

Definition at line 442 of file nnp_neighbor_interface.F.

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