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Use bibtex style reference in document
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@ -814,7 +814,7 @@ $$
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respectively. In the above formulae, angular frequency $\omega$ is used, but in
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the calculation results, ordinal frequency $\nu$ is used. Be careful about
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$2\pi$ treatment.
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$2\pi$ treatment. See also {cite}`Togo-PRB-2015,Togo-JPCM-2022`.
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(ise_option)=
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@ -878,6 +878,8 @@ $$
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\int_0^\infty \frac{d\omega}{2\pi} A_\lambda(\omega) = 1.
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$$
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See also {cite}`Togo-JPCM-2022`.
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### `--spf` (`SPECTRAL_FUNCTION = .TRUE.`)
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Spectral function of self energy $A_\lambda(\omega)$ is calculated with respect
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@ -903,13 +905,12 @@ file, where $A_{\mathrm{q}j}$ is normalied as given above, i.e., numerical
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sum of stored value for each band should become roughly 1.
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```
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An example of application of spectral function calculation is found at
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{ref}`spectral_function_reference`.
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(jdos_option)=
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## Joint density of states (JDOS) and weighted-JDOS
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### `--jdos` (`JOINT_DOS = .TRUE.`)
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Two classes of joint density of states (JDOS) are calculated. The result is
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@ -933,6 +934,8 @@ $$
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\end{align}
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$$
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(See also {cite}`Togo-PRB-2015,Togo-JPCM-2022`.)
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```bash
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% phono3py --fc2 --dim="2 2 2" --pa="F" -c POSCAR-unitcell --mesh="16 16 16" --jdos --ga="0 0 0 8 8 8"
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```
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@ -957,6 +960,8 @@ $$
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\end{align}
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$$
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(See also {cite}`Togo-PRB-2015,Mizokami-PRB-2018,Togo-JPCM-2022`.)
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```bash
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% phono3py --fc2 --dim="2 2 2" --pa="F" -c POSCAR-unitcell --mesh="16 16 16" --jdos --ga="0 0 0 8 8 8" --ts=300
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```
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@ -1231,3 +1236,9 @@ This rule is applied to
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This modifies default input and output file names.
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This is equivalent to setting `-i` and `-o` simultaneously.
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## References
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```{bibliography}
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:filter: docname in docnames
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```
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10
doc/conf.py
10
doc/conf.py
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@ -25,7 +25,11 @@
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# Add any Sphinx extension module names here, as strings. They can be
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# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom ones.
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# extensions = ['sphinx.ext.imgmath']
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extensions = ["sphinx.ext.mathjax", "myst_parser"]
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extensions = [
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"sphinx.ext.mathjax",
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"myst_parser",
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"sphinxcontrib.bibtex",
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]
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myst_enable_extensions = ["linkify", "dollarmath", "amsmath"]
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# Add any paths that contain templates here, relative to this directory.
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@ -34,6 +38,10 @@ templates_path = ["_templates"]
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# The suffix of source filenames.
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source_suffix = ".rst"
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# https://pypi.org/project/sphinxcontrib-bibtex/
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bibtex_bibfiles = ["references.bib"]
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bibtex_default_style = "unsrt"
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# The encoding of source files.
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# source_encoding = 'utf-8-sig'
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@ -58,7 +58,6 @@ phono3py-api
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phono3py-load
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tips
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citation
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reference
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changelog
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```
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@ -0,0 +1,41 @@
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@article{Togo-PRB-2015,
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title = {Distributions of phonon lifetimes in Brillouin zones},
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author = {Togo, Atsushi and Chaput, Laurent and Tanaka, Isao},
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journal = {Phys. Rev. B},
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volume = {91},
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issue = {9},
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pages = {094306},
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numpages = {31},
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year = {2015},
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month = {Mar},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevB.91.094306},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.91.094306}
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}
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@article{Togo-JPCM-2022,
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doi = {10.1088/1361-648X/ac7b01},
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url = {https://dx.doi.org/10.1088/1361-648X/ac7b01},
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year = {2022},
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month = {jul},
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publisher = {IOP Publishing},
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volume = {34},
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number = {36},
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pages = {365401},
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author = {Atsushi Togo and Hiroyuki Hayashi and Terumasa Tadano and Satoshi Tsutsui and Isao Tanaka},
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title = {LO-mode phonon of KCl and NaCl at 300 K by inelastic x-ray scattering measurements and first principles calculations},
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journal = {J. Phys. Condens. Matter},
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}
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@article{Mizokami-PRB-2018,
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title = {Lattice thermal conductivities of two ${\mathrm{SiO}}_{2}$ polymorphs by first-principles calculations and the phonon Boltzmann transport equation},
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author = {Mizokami, Keiyu and Togo, Atsushi and Tanaka, Isao},
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journal = {Phys. Rev. B},
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volume = {97},
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issue = {22},
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pages = {224306},
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numpages = {10},
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year = {2018},
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month = {Jun},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevB.97.224306},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.97.224306}
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}
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