NeighborList Interface

public interface NeighborList

Initialize a NeighborList.

The cutoff and full options are mandatory, the other are optional and default to .false.

Module Procedures

private function vesin_construct_c_float(cutoff, full, sorted, algorithm, skin, n_threads, return_shifts, return_distances, return_vectors) result(self)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=c_float),	intent(in)			::	cutoff	Spherical cutoff, only pairs below this cutoff will be included
logical,	intent(in)			::	full	Should the returned neighbor list be a full list (include both `i -> j` and `j -> i` pairs) or a half list (include only `i -> j`)?
logical,	intent(in),	optional		::	sorted	Should the neighbor list be sorted? If `.true.`, the returned pairs will be sorted by the first point index (`i`). The order of the second point index (`j`) and shifts in the list of pairs is unspecified.
integer(kind=c_int32_t),	intent(in),	optional		::	algorithm	Algorithm to use for the neighbor list calculation (one of `VesinAutoAlgorithm`, ! `VesinBruteForceAlgorithm`, or `VesinCellListAlgorithm`)
real(kind=c_float),	intent(in),	optional		::	skin	Skin size for Verlet caching. A positive value enables caching the neighbor list until any atom moves farther than `skin/2` from its reference coordinates.
integer(kind=c_int32_t),	intent(in),	optional		::	n_threads	Number of CPU threads to use. Must be zero or positive. If zero, Vesin uses `OMP_NUM_THREADS` when set to a positive integer, and otherwise defaults to the number of available CPU cores.
logical,	intent(in),	optional		::	return_shifts	Should the returned `VesinNeighborList` contain `shifts`?
logical,	intent(in),	optional		::	return_distances	Should the returned `VesinNeighborList` contain `distances`?
logical,	intent(in),	optional		::	return_vectors	Should the returned `VesinNeighborList` contain `vector`?

Return Value type(NeighborList)

private function vesin_construct_c_double(cutoff, full, sorted, algorithm, skin, n_threads, return_shifts, return_distances, return_vectors) result(self)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=c_double),	intent(in)			::	cutoff	Spherical cutoff, only pairs below this cutoff will be included
logical,	intent(in)			::	full	Should the returned neighbor list be a full list (include both `i -> j` and `j -> i` pairs) or a half list (include only `i -> j`)?
logical,	intent(in),	optional		::	sorted	Should the neighbor list be sorted? If `.true.`, the returned pairs will be sorted by the first index (`i`). The order of the second index (`j`) and shifts in the list of pairs is unspecified.
integer(kind=c_int32_t),	intent(in),	optional		::	algorithm	Algorithm to use for the neighbor list calculation (one of `VesinAutoAlgorithm`, ! `VesinBruteForceAlgorithm`, or `VesinCellListAlgorithm`)
real(kind=c_double),	intent(in),	optional		::	skin	Skin size for Verlet caching. A positive value enables caching the neighbor list until any atom moves farther than `skin/2` from its reference coordinates.
integer(kind=c_int32_t),	intent(in),	optional		::	n_threads	Number of CPU threads to use. Must be zero or positive. If zero, Vesin uses `OMP_NUM_THREADS` when set to a positive integer, and otherwise defaults to the number of available CPU cores.
logical,	intent(in),	optional		::	return_shifts	Should the returned `VesinNeighborList` contain `shifts`?
logical,	intent(in),	optional		::	return_distances	Should the returned `VesinNeighborList` contain `distances`?
logical,	intent(in),	optional		::	return_vectors	Should the returned `VesinNeighborList` contain `vector`?

Return Value type(NeighborList)