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

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