dpol Online Notes

Basically, it uses eigenvector info stored in fort.22 file from Bob's vibs code, to extract the electric dipole of the normal modes, assuming each atom as a point charge. The dat file is basically the fort.22 file, but we must add the following lines at its begining.

total numer of atoms
number of types
frequency of each type
relative charge of each type
mass of each type
atoms of type 1    atoms of type 2 ...

For example:

68
4
 2  1  1  11
-1.0 -1.0 -1.0  +1.0
16.0 12.0  1.0  28.0
1 2   3   4   27 5 62 65 66 17 45 63 67 53 49

email: coutinho@excc.ex.ac.uk
Homepage: http://newton.ex.ac.uk/people/coutinho/

José Pedro Coutinho

School of Physics
University of Exeter
Stocker Road
EX4 4QL
Exeter
United Kingdom