VesinOptions Derived Type

type, public, bind(c) :: VesinOptions

Used for storing Vesin options.


Components

Type Visibility Attributes Name Initial
real(kind=c_double), public :: cutoff = 0.0_c_double

Spherical cutoff, only pairs below this cutoff will be included
logical(kind=c_bool), public :: 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(kind=c_bool), public :: sorted = .false.

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_int), public :: algorithm = VesinAutoAlgorithm

Which algorithm to use for the calculation
integer(kind=c_int32_t), public :: n_threads = 0

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(kind=c_bool), public :: return_shifts = .false.

Should the returned VesinNeighborList contain shifts?
logical(kind=c_bool), public :: return_distances = .false.

Should the returned VesinNeighborList contain distances?
logical(kind=c_bool), public :: return_vectors = .false.

Should the returned VesinNeighborList contain vector?
real(kind=c_double), public :: skin = 0.0_c_double

Skin size for Verlet caching.