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:

parameters that don't change


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

i = i+1

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?



, 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

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