filter_vib_freq

esta.general.filter_vib_freq

filter_vib_freq(vib_freq, freq_val=None)

filter the vib freq:

input:

vib_freq: 1D array of freqs in eV
freq_val: scalar; 
          if none, then freqs <=  50 cm-1 are shifted to 50 cm-1

output:

list of filtered vibrational freqs (close to zero or -ve values replaced by constant
value "freq_val" or default 50 cm-1 value)

Note: all values less than 50 cm-1 are replaced by 50 cm-1 if freq_val is None

Note: 50 cm-1 in ev is eq to 0.00619 eV