Function create_cluster_info

Returns an Table object (cluster_info) which contains info on atoms whose indices are given in atomlist, possibly with some extras for consistency, and optionally terminated with Hydrogens, that can be used by carve_cluster().

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

Input Atoms object

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

List of atoms to include in cluster. This should be either 1 column with indices, or 4 columns with indices and shifts relative to first atom in list.

terminate -- logical, optional, intent(in)

Should Hydrogens be added to cut bonds (default .true.)

periodic -- logical, optional, intent(in), dimension(3)

Should cluster be periodic in each direction. Default is (/false,false,false/). Number of true entries must be zero, one or three.

same_lattice -- logical, optional, intent(in)

Should lattice be left the same, overrides periodic variable Default false

even_hydrogens -- logical, optional, intent(in)

If true, then cluster will always be terminated with an even number of hydrogens to prevent an imbalance of spin up and spin down electrons. If a hydrogen has to be removed it will be taken from an atom with as many termination hydrogens as possible.

cut_bonds -- type(Table), optional, intent(out)

Return a list of the bonds cut when making the cluster. Table with 8 int columns, for $i$, $j$, shift_i and shift_j. for the atom indices at each end of the cut bonds.

allow_cluster_modification -- logical, optional, intent(in)

if false, don't try to fix cluster surface

hysteretic_connect -- logical, optional, intent(in)

if true, use this%hysteretic_connect for connectivity (also, don't restrict hops to nneigh_tol)

Return value -- type(Table)

carve_cluster function