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 yes, the returned pairs will be sorted using lexicographic order.
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?