[Help] - Display of intermediate calculations

[jenaye]

Hello @mfgu , as part of a thesis I have to work on the file excitation.c

once compiled I take the following demo example as a parameter: https://github.com/flexible-atomic-code/fac/blob/master/demo/excitation/fe17_excitation.sf

(sfac /home/xxx/Documents/fac/demo/excitation/fe17_excitation.sf)

I get a .ce return in the form (as specified in the references):

     0 0 1 4 7.2408E+02 1
-1.0000E+00 0.0000E+00 0.0000E+00
 4.1703E+01 1.5651E-03 2.4445E-01
 6.4519E+02 9.0218E-04 7.8758E-02
 1.5958E+03 4.6214E-04 2.3790E-02
 3.0107E+03 2.2280E-04 7.1145E-03
 4.9825E+03 1.0868E-04 2.2668E-03
 7.5521E+03 5.6127E-05 8.0521E-04

However the values obtained here are the final values, I would like your help to display all the intermediate values to arrive at this result.

Can you give me the code snippet or at least the precise location where I can go to do what I need?

PS : I tried to put printfs (%f) everywhere but I couldn't get what I wanted.

Thank you in advance and thank you for your work

Have a nice day

[mfgu]

it depends on what intermediate results you want. there are too much to print for everything.

[jenaye]

Hello @mfgu

Sorry to be more specific, In Eq. (31) of your paper CJP 86, 675 (2008), which provides the expression for the collision strength for level-to-level transitions, there is a summation over the quantum number k. I am interested in printing the individual contributions to omega_{01} due to the different allowed values of k. It seems to me that k is an integer ranging between ∣Ji−Jf∣ and Ji+Jf, where Ji and Jf are the angular momenta of the initial and final levels of the target ion. Could you please shed light on how to modify the excitation.c file to extract these individual contributions.

Thank you very much in advanced.

[mfgu]

SetCEPWFile(filename) should enable writing the partial wave (the Q^k factors in the paper) in the file.