This is an old revision of the document!


Printing several spectra

asked by Riccardo Piombo (2020/01/13 18:54)

Hi everyone, I want to do a series of runs with Quanty to compute several PES Spectrum calling each result “PESSpectra(i,j).dat” where (i,j) are two indexes that go from 1 to 3. I set my code in the following way:

Orbitals . . . parameters that don't change

i=1 j=1

for U = 6,8,1 do

for D = -1.5, 0.5, 1 do
 
calculation of the PES Spectrum
print the Spectrum on a .dat file
j = j+1
end

i = i+1 end

when printing the spectrum on the file I write for example:

G_dSW.Print(file_pes_dspectra_d_d_.dat_i_j)

but Quanty gives me an error. I check the .pdf user guide to see how to correct such an error but I don't find anything useful under “G.Print” section. Could someone please help me?

Riccardo

Answers

, 2021/02/08 21:53, 2021/02/08 21:56

I suspect that Quanty does not like the options you give in the print statement. I would suggest to concat i and j to a string representing the file name and then save to this

Best wishes, Maurits

You could leave a comment if you were logged in.
Print/export