The detailed explanation is in the attached file.
The problem is that I get the following error while calculating Laplace operator RuntimeWarning: overflow encountered in multiply Laplace= (k * k + l * l).real
My question is how to avoid the error or is there another/better way to calculate wavenumbers on a shifted gird points.
I'm just an old P Chemist but see if this attached search is helpful. I'm assuming this is FTIR. What computer package are you using. Good luck, David Booth
David Eugene Booth Thank you very much for your response. But unfortunately, I could not find the solution to what I am looking for. The attached references do not discuss spectral derivatives on a shifted grid using fft in python. Mathematically, It is very clear to me but I am looking for a solution in code. As I am getting very large values while computing Laplacian (i.e. k**2 + l**2) in Fourier space which somehow stops me at some point. I can't ignore the overflow error.
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