lumeq.plot package

Submodules

lumeq.plot.plot_iteration module

lumeq.plot.plot_orbital_property module

plot_orbital_property(fig_name, orbital_property)

lumeq.plot.plot_wave_energy_temperature module

plot_wave_energy_frequency()

lumeq.plot.utils module

add_colorbar_map(plt, ax, color1='royalblue', color2='red', nslice=20, vmin=0.0, vmax=1.0, posx=0.0, posy=0.0, loc='right')

broadening(centers, heighs, width=0.0005, margin=0.05, method='gaussian', npoints=1001, xrange=None, **kwargs)

Generate broadened spectrum from stick spectrum.

Parameters:

• centers (array_like) – Positions of the stick spectrum peaks.

• heights (array_like) – Heights of the stick spectrum peaks.

• width (float, optional) – Broadening width parameter sigma. Default is 0.0005.

• margin (float, list or tuple, optional) – Extra margin added to the min and max of centers for x-axis range. Default is 0.05.

• method (str, optional) – Broadening method. Options are ‘lorentzian’, ‘gaussian’, and ‘voigt’. Default is ‘gaussian’.

• npoints (int, optional) – Number of points in the output spectrum. Default is 1001.

• xrange (tuple, optional) – Tuple specifying the x-axis range (min, max). If None, it is determined from centers and margin.

• gamma (float, optional) – Lorentzian width parameter. Only used if method is ‘voigt’.

• gamma_table (array_like, optional) – Table of gamma values for each peak. Only used if method is ‘voigt’.

Returns:

x-axis values of the broadened spectrum. y (numpy.ndarray): y-axis values of the broadened spectrum.

Return type:

x (numpy.ndarray)

brokenaxes(fig, gs, xlims, ylims, ratio=[1.0, 1.0], pad=0.1)

fit_val(positions, heighs, broaden)

get_kwargs(marker)

gradient_color_line(ax, x, y, weights, cmap, vmin=0.0, vmax=1.0, label='')

make_line_segments(x, y)

lumeq.plot.vibrational_spectra module

autocorrelation(arrays, dt, window='gaussian', domain='freq', direv=False)

cal_spectra(array, dt, window='gaussian', unit='au', scale_freq=True, direv=False, smoothing=True)

fft_acf(arrays, dt, unit='au', scale_freq=True)

get_dipole_dev(mf, hessobj, origin=None)

infrared(dip_dev, normal_mode)

plot_spectra(peak_centers, peak_intens, broaden, fig_name)

smooth(x, window='hanning', window_len=11)

window: flat, hanning, hamming, bartlett, blackman

Module contents

get_plot_colors(n)

Generate a list of distinct colors using matplotlib.

Parameters:

n (int) – Number of colors to generate.

Returns:

Color strings.

Return type:

list