eonc::VesinNeighbors::Options Struct Reference

#include <VesinNeighbors.h>

Public Attributes
double	cutoff {0.0}
bool	full {false}
	true: both i→j and j→i; false: half list
bool	sorted {false}
bool	return_shifts {false}
bool	return_distances {true}
bool	return_vectors {true}
std::array< bool, 3 >	periodic {{true, true, true}}
double	skin {0.0}
	vesin 0.6 native Verlet skin: > 0 lets vesin cache the topology in this list until an atom moves more than skin/2.
int32_t	n_threads {1}
	Threads for the vesin build; 1 keeps small builds deterministic and spawn-free, 0 defers to OMP_NUM_THREADS / core count.
VesinAlgorithm	algorithm {VesinAutoAlgorithm}
	vesin pair-search algorithm (auto / brute-force MIC / cell list).

Detailed Description

Definition at line 29 of file VesinNeighbors.h.

Member Data Documentation

algorithm

VesinAlgorithm eonc::VesinNeighbors::Options::algorithm {VesinAutoAlgorithm}

vesin pair-search algorithm (auto / brute-force MIC / cell list).

Definition at line 46 of file VesinNeighbors.h.

{VesinAutoAlgorithm};

cutoff

double eonc::VesinNeighbors::Options::cutoff {0.0}

Definition at line 30 of file VesinNeighbors.h.

{0.0};

full

bool eonc::VesinNeighbors::Options::full {false}

true: both i→j and j→i; false: half list

Definition at line 31 of file VesinNeighbors.h.

{false}; 

n_threads

int32_t eonc::VesinNeighbors::Options::n_threads {1}

Threads for the vesin build; 1 keeps small builds deterministic and spawn-free, 0 defers to OMP_NUM_THREADS / core count.

Definition at line 44 of file VesinNeighbors.h.

{1};

periodic

std::array<bool, 3> eonc::VesinNeighbors::Options::periodic {{true, true, true}}

Definition at line 36 of file VesinNeighbors.h.

{{true, true, true}};

return_distances

bool eonc::VesinNeighbors::Options::return_distances {true}

Definition at line 34 of file VesinNeighbors.h.

{true};

return_shifts

bool eonc::VesinNeighbors::Options::return_shifts {false}

Definition at line 33 of file VesinNeighbors.h.

{false};

return_vectors

bool eonc::VesinNeighbors::Options::return_vectors {true}

Definition at line 35 of file VesinNeighbors.h.

{true};

skin

double eonc::VesinNeighbors::Options::skin {0.0}

vesin 0.6 native Verlet skin: > 0 lets vesin cache the topology in this list until an atom moves more than skin/2.

Single-geometry consumers only — multi-image callers go through rgpot::nlist::PairListCache.

Definition at line 41 of file VesinNeighbors.h.

{0.0};

sorted

bool eonc::VesinNeighbors::Options::sorted {false}

Definition at line 32 of file VesinNeighbors.h.

{false};

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The documentation for this struct was generated from the following file:

• /home/runner/work/eOn/eOn/include/eon/VesinNeighbors.h