Subroutine bfs_step

Execute one Breadth-First-Search move on the atomic connectivity graph.

this -- type(Atoms), intent(in), target

The atoms structure to perform the step on.

input -- type(Table), intent(in)

Table with intsize 4. First integer column is indices of atoms already in the region, next 3 are shifts.

output -- type(Table), intent(out)

Table with intsize 4, containing the new atomic indices and shifts.

nneighb_only -- logical, optional, intent(in)

If present and true, sets whether only neighbours within the sum of the two respective covalent radii (multiplied by the atom's nneightol) are included, irrespective of the cutoff in the atoms structure (default is true).

min_images_only -- logical, optional, intent(in)

If true, there will be no repeated atomic indices in final list - only the minimum shift image of those found will be included. Default is false.

alt_connect -- type(Connection), intent(in), optional, target

discard_non_min_images subroutine