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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
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