def get_spectrum(result, n=600, xlim=(0, 4000), width=50):
'''
Function to generate a spectrum histogram from results using
lorentzian line shape.
results - plams.Results object
n - size of spectrum
width - width of lorentzian peaks, defaults to 50cm-1 (same as in ADF)
I will try to add support for gaussian line shape as well
##DEPRECATED##
'''
freqs, intens = get_freqs_intens(result.KFPATH)
spectrum = np.zeros(n)
#project width onto new range
width = width / (xlim[1] - xlim[0])
for f, i in zip(freqs, intens):
#we must project f from [xlim[0], xlim[1]] onto the range [0,1] since the histograms
#are calculated on that range
spectrum += hist.lorentzian(n, (f - xlim[0]) /
(xlim[1] - xlim[0]), width) * i
return spectrum
def get_spectrum_from_kf(kf, n=600, xlim=(0, 4000), width=50):
'''
Same function as above but for paths to kf files.
'''
freqs, intens = get_freqs_intens(kf)
spectrum = np.zeros(n)
#project width onto new range
width = width / (xlim[1] - xlim[0])
for f, i in zip(freqs, intens):
#we must project f from [xlim[0], xlim[1]] onto the range [0,1] since the histograms
#are calculated on that range
spectrum += hist.lorentzian(n, (f - xlim[0]) /
(xlim[1] - xlim[0]), width) * i
# spectrum += hist.dirac_delta(n, (f-xlim[0])/(xlim[1]-xlim[0])) * i
return spectrum