creates tabulated list of all bonds as stored
bonds = COUPLINGTABLE(obj,{bondIdx})
Input:
obj sw class object.
bondIdx List of bond indices, by default all bonds will be output.
Optional.
Output:
bonds is a struct type data that contains the following fields:
table Matrix, where every column defines a bond. The rows are the
following: (dl_x, dl_y, dl_z, atom1, atom2, idx, mat_idx1,
mat_idx2, mat_idx3). Where (dl_x, dl_y, dl_z) defines the
translation vector between the origin of the unit cells of the
two interacting atom (if they are in the same unit cell, all
three components are zero) from atom1 to atom2. atom1 and atom2
are the indices of the atoms in the obj.matom list. idx is the
index of the bond, where equivalent bonds have identical
indices, typically index is increasing with bond length. The
last 3 rows (mat_idx) contains pointers to matrices if they
are defined, otherwise zeros.
bondv Additional information for every bond defined in the .table
field. The first three rows define the vector pointing from
atom1 to atom2 in lattice units. The last row define the bond
length in Angstrom.
matrix Contains the coupling matrix for every bond, dimensions are
[3 3 nCoupling].
Example:
...
crystal.gencoupling
bonds = crystal.couplingtable([1 2 3]);
This will list only the 1st, 2nd and third neighbour bonds.
See also SW.MATOM, SW.INTMATRIX, SW.ADDCOUPLING, SW.GENCOUPLING.