vesin – vesin

High-level fortran interface to vesin.

This is the recomended interface to vesin, taking care of data conversion from and to the C API for you.

Interfaces

Initialize a NeighborList.

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

Type	Intent	Optional		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`)
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`?

Type	Intent	Optional		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`)
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`?

A neighbor list calculator.

Type	Visibility	Attributes		Name		Initial
character(len=:),	public,	allocatable	::	errmsg			Latest error message
integer(kind=c_size_t),	public		::	length	=	0_c_size_t	Number of pairs in the list
integer(kind=c_size_t),	public,	pointer	::	pairs(:,:)	=>	null()	Array of pairs (storing the indices of the first and second point in the pair). The shape is `[2, length]`.
integer(kind=c_int32_t),	public,	pointer	::	shifts(:,:)	=>	null()	Array of box shifts, one for each `pair`. This is only set if `return_pairs` was set to `.true.` during intialization. The shape is `[3, length]`
real(kind=c_double),	public,	pointer	::	distances(:)	=>	null()	Array of pair distance (i.e. distance between the two points), one for each `pair`. This is only set if `return_distances` was set to `.true.` during intialization. The shape is `[length]`
real(kind=c_double),	public,	pointer	::	vectors(:,:)	=>	null()	Array of pair vector (i.e. vector between the two points), one for each `pair`. This is only set if `return_vectors` was set to `.true.` during intialization. The shape is `[3, length]`

Initialize a NeighborList.

generic, public :: compute => vesin_compute_c_double
generic, public :: compute => vesin_compute_c_float
procedure, public :: free => vesin_destroy

private function vesin_construct_c_float (cutoff, full, sorted, algorithm, return_shifts, return_distances, return_vectors)
private function vesin_construct_c_double (cutoff, full, sorted, algorithm, return_shifts, return_distances, return_vectors)