Add --scattering-event-class to documentation

This commit is contained in:
Atsushi Togo 2022-03-23 09:14:04 +09:00
parent c9c3b9875c
commit fc3727ed8a
2 changed files with 42 additions and 5 deletions

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@ -672,6 +672,43 @@ In [6]: f['gamma_U'].shape
Out[6]: (101, 56, 6)
```
### `--scattering-event-class` (`SCATTERING_EVENT_CLASS`)
Scattering event class of imaginary part of self energy is specified by `1` or
`2`. This only works with {ref}`ise_option` option. The classes 1 and 2 are
given by
$$
\begin{align*}
\Gamma_\lambda^{(1)}(\omega) = \frac{18\pi}{\hbar^2}
\sum_{\lambda_1 \lambda_2}
\bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2
(n_{\lambda_1}-n_{\lambda_2})
\left[\delta(\omega+\omega_{\lambda_1}-\omega_{\lambda_2})
- \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2})
\right]
\end{align*}
$$
and
$$
\begin{align*}
\Gamma_\lambda^{(2)}(\omega) = \frac{18\pi}{\hbar^2}
\sum_{\lambda_1 \lambda_2}
\bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2
(n_{\lambda_1}+ n_{\lambda_2}+1)
\left[ \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2})
- \delta(\omega + \omega_{\lambda_1} + \omega_{\lambda_2}) \right]
\end{align*},
$$
respectively, and
$$
\Gamma_\lambda(\omega) = \Gamma_\lambda^{(1)}(\omega) + \Gamma_\lambda^{(2)}(\omega).
$$
## Temperature
(ts_option)=
@ -718,7 +755,7 @@ http://phonopy.github.io/phonopy/setting-tags.html#q-direction.
Phonon self-energy of bubble diagram is written as,
$$
\Sigma_\lambda(\omega) = \Delta_\lambda(\omega) - i \Gamma_\lambda(\omega).
\Sigma*\lambda(\omega) = \Delta*\lambda(\omega) - i \Gamma\_\lambda(\omega).
$$
The imaginary part and real part are written as
@ -730,13 +767,13 @@ $$
\bigl|\Phi_{-\lambda\lambda_1\lambda_2}\bigl|^2 &
\left\{(n_{\lambda_1}+ n_{\lambda_2}+1)
\left[ \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2})
- \delta(\omega-\omega_{\lambda_1}-\omega_{\lambda_2}) \right] \right.
- \delta(\omega+\omega_{\lambda_1}+\omega_{\lambda_2}) \right] \right.
\\
& + (n_{\lambda_1}-n_{\lambda_2})
\left[\delta(\omega+\omega_{\lambda_1}-\omega_{\lambda_2})
- \left. \delta(\omega-\omega_{\lambda_1}+\omega_{\lambda_2})
\right]\right\},
\end{align*}
\end{align*}
$$
and
@ -787,7 +824,7 @@ samplied frequency points of $\omega$ in THz (without $2\pi$).
Real part of self energy $\Delta_\lambda(\omega)$ is calculated with respect to
frequency $\omega$, where $\omega$ is sampled following
{ref}`freq_sampling_option`. With this option, only smearing approach is
provide, for which values given by `--sigma` option are used to approximate the
provided, for which values given by `--sigma` option are used to approximate the
principal value as $\varepsilon$ in the following equation:
$$

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@ -432,7 +432,7 @@ up force constants and non-analytical term correction automatically from
phono3py files in the current directory.
In AlN-LDA example, the unit cell structure, supercell matrix, and primitive
matrix were recorded in the `phono3py_disp_dimfc2.yamll` file. This is easily
matrix were recorded in the `phono3py_disp_dimfc2.yaml` file. This is easily
read a helper function of `phono3py.load`. Using ipython (or jupyter-notebook):
```python