print_wilson

print_wilson [1 or 2] (optional)

Prints out the coordinate transformation matrix (also called Wilson matrix) for the given set of internal coordinates during a egrad calculation with explore.

The set of internal coordinates for which the Wilson matrix shall be calculated is read from the file coord_wilson.inp, which has the same format as the usual coord_def.inp file (see keyword read_coord).

Two modes are possible, depending on the given number after the keyword:

• 1: Only the Wilson matrix itself is calculated and printed to wilson_mat.dat
• 2: The Wilson matrix and its derivative with respect to coordinate k (a 3D tensor) is calculated as well and printed to wilson_deriv.dat.

The calculation of the Wilson matrix can be made numerically, by setting the keyword num_wilson).