vesin Module

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.


Uses


Interfaces

public interface NeighborList

Initialize a NeighborList.

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

  • private function vesin_construct_c_float(cutoff, full, sorted, return_shifts, return_distances, return_vectors) result(self)

    Arguments

    Type IntentOptional 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 yes, the returned pairs will be sorted using lexicographic order.
    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, return_shifts, return_distances, return_vectors) result(self)

    Arguments

    Type IntentOptional 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 yes, the returned pairs will be sorted using lexicographic order.
    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)


Derived Types

type, public ::  NeighborList

A neighbor list calculator.

Read more…

Components

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]

Constructor

Initialize a NeighborList.

Read more…
private function vesin_construct_c_float (cutoff, full, sorted, return_shifts, return_distances, return_vectors)
private function vesin_construct_c_double (cutoff, full, sorted, return_shifts, return_distances, return_vectors)

Type-Bound Procedures

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