wavefunction_analysis.plot package

Submodules

wavefunction_analysis.plot.plot_iteration module

wavefunction_analysis.plot.plot_orbital_property module

plot_orbital_property(fig_name, orbital_property)

wavefunction_analysis.plot.plot_wave_energy_temperature module

plot_wave_energy_frequency()

wavefunction_analysis.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, wid=0.0005, d=0.05, method='gaussian', xrange=None)

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)

wavefunction_analysis.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