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PicoCentauri
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PicoCentauri
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This is an amazing and very good test! Thanks @hejamu and @Quewakira !
| The test suite checks the spectrum routes against a dipole whose susceptibility is known | ||
| exactly. This example walks through that test, ``TestDebyeRelaxation`` in |
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I wouldn't mention the testsuite. As a user I don't care what you do in the tests and I also don't look at them.
| # \qquad \langle \xi_\alpha(t) \xi_\beta(t') \rangle | ||
| # = \delta_{\alpha \beta} \, \delta(t - t'). | ||
| # | ||
| # The equation is linear and the noise is uncorrelated with the past, so multiplying by |
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| # The equation is linear and the noise is uncorrelated with the past, so multiplying by | |
| # The equation is linear and the noise is uncorrelated with the past (no memory), so multiplying by |
| # \chi''(\omega) = \chi_0 \, \frac{\omega \tau}{1 + \omega^2 \tau^2}, \qquad | ||
| # \chi_0 = \frac{\langle \boldsymbol{M}^2 \rangle}{3 V \varepsilon_0 k_B T}, | ||
| # | ||
| # with the loss peak at :math:`\omega \tau = 1`. |
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Maybe add a connecting sentence for the next paragraph. Something like we will use this simple system to validate.
| acf = np.array( | ||
| [np.mean(np.sum(dipole[: n_frames - k] * dipole[k:], axis=1)) for k in lags] | ||
| ) |
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I thought we want an acf function for this?
| # :func:`~spectrumkit.dielectricspectrum.calculate_spectrum_from_dipole` works on the | ||
| # dipole, :func:`~spectrumkit.dielectricspectrum.calculate_spectrum_from_current` on the | ||
| # current :math:`\boldsymbol{J} = \dot{\boldsymbol{M}}`, here a finite difference. Both | ||
| # average the periodogram over 100 segments of 20 ps. |
| # current :math:`\boldsymbol{J} = \dot{\boldsymbol{M}}`, here a finite difference. Both | ||
| # average the periodogram over 100 segments of 20 ps. | ||
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| dipole_route = calculate_spectrum_from_dipole(dipole, dt, volume, temperature, segs=100) |
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Should we import the functions in the example not in the local namespace but keep them in the spectrumkit to be better visible that these are our functions?
| dipole_route = calculate_spectrum_from_dipole(dipole, dt, volume, temperature, segs=100) | |
| dipole_route = spectrumkit.calculate_spectrum_from_dipole(dipole, dt, volume, temperature, segs=100) |
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| def debye(nu): | ||
| """Debye susceptibility at the frequency ``nu`` in THz.""" |
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Strictly speaking this function doesn't care about the units it is only Thz since our time units are ps
Fixes #11
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PR Checklist
📚 Documentation preview 📚: https://spectrumkit--24.org.readthedocs.build/en/24/