Jahn-Teller tensorial forces can be treated in an analogous way.
The parameters Tens_JT has to be specified in the same way as
Tens_P, Tens_S, Tens_T but in addition one has to add for each interaction
two vectors that are used to calculated the JT factor: this factor is given by the product
of two sines having as arguments the scalar product of and the vectors.
The JT model is activated by setting the variable USE_JT in the input file for dispersionDeb.py :
USE_JT=1the way to input the vectors for the JT factor is shown as follows :
B_JT=100000.0 a=3.95 b=a Tens_JT={} Tens_JT['O_G0'] = {} Tens_JT ['O_G0']['O_G0']= [ [ Numeric.array([a/2.0,b/2.0,0]), Numeric.array([[0,B_JT,0.0], [0,0,0.0], [0,0,0.0]] ), Numeric.array([a/2.0,0,0]), Numeric.array([0,b/2.0,0]) ], [ Numeric.array([a,0,0]), Numeric.array([[-B_JT,0.0,0.0], [0,0,0.0], [0,0,0.0]] ), Numeric.array([a/2.0,0,0]), Numeric.array([a/2.0,0,0]) ] ]
where the vectors follows the tensor.