Class BandshapeSpectrumFile

Create an instance.

Parameters:

• data_file_name (str) - the text file containing whitespace separated energies and intensities, one pair per line, energies in eV
• spm_file_name (str) - the name of the *spm file to create

Overrides: object.__init__

Return the data from the given data file.

Parameters:

• data_file_name (str) - the text file containing whitespace separated energies and intensities, one pair per line, energies in eV

Returns: list

contains (energy, intensity) tuples

HEADERS

Value:

OrderedDict([('s_j_spectrum_type', 'Electronic Transition'), ('s_j_x_l abel', 'r_j_Excitation_Energy_(eV)'), ('s_j_y_label', 'r_j_Oscillator_ Strength')])

COLUMNS

Value:

OrderedDict([('r_j_Excitation_Energy_(eV)', 'Excitation Energy (eV)'), ('r_j_Oscillator_Strength', 'Oscillator Strength'), ('s_j_Symmetry', 'Symmetry')])