From fa8cd0f80594fb80c1b380002327c24a54677fb6 Mon Sep 17 00:00:00 2001 From: ttadano Date: Mon, 29 Jun 2026 21:46:01 +0900 Subject: [PATCH 1/3] docs: add Japanese (i18n) builds for HTML and latexpdf Adds an English/Japanese multi-language option to the Sphinx docs, driven by gettext catalogs and selected at build time via the DOCS_LANGUAGE environment variable. - conf.py: set `language` from DOCS_LANGUAGE (default en); add locale_dirs + gettext_compact; for Japanese switch to LuaLaTeX with the LuaTeX-ja document classes (ltjsbook/ltjsarticle) and drop polyglossia/babel, which otherwise abort on the Latin body font. - Makefile: add html-ja, latexpdf-ja and update-po targets. - requirements.txt: add sphinx-intl for catalog management. - languages.txt: per-branch source of truth (first entry = default) that CI reads to decide which languages to publish. - _static: new language-switcher.{js,css}; version-switcher.js updated for the nested // published layout. - locale/ja: scaffolded gettext catalogs (empty msgstr, ready to translate); one sample entry filled in to exercise the pipeline. - docs.yml: build a per-version language matrix into // with a per-version languages.json + landing redirect, validate every language on pull requests, and add a job that builds the Japanese PDF with LuaLaTeX and uploads it as an artifact. Branches without languages.txt keep the existing single-language layout. Co-Authored-By: Claude Opus 4.8 (1M context) --- .github/workflows/docs.yml | 101 +- docs/Makefile | 36 +- docs/languages.txt | 8 + docs/requirements.txt | 1 + docs/source/_static/language-switcher.css | 45 + docs/source/_static/language-switcher.js | 107 + docs/source/_static/version-switcher.js | 36 +- docs/source/conf.py | 45 +- .../locale/ja/LC_MESSAGES/alm_python.po | 613 +++++ docs/source/locale/ja/LC_MESSAGES/alm_root.po | 25 + .../ja/LC_MESSAGES/almdir/formalism_alm.po | 518 ++++ .../locale/ja/LC_MESSAGES/almdir/inputalm.po | 1853 ++++++++++++++ .../locale/ja/LC_MESSAGES/almdir/outputalm.po | 153 ++ .../locale/ja/LC_MESSAGES/anphon_root.po | 25 + .../LC_MESSAGES/anphondir/formalism_anphon.po | 1105 +++++++++ .../ja/LC_MESSAGES/anphondir/inputanphon.po | 2158 +++++++++++++++++ .../ja/LC_MESSAGES/anphondir/outputanphon.po | 412 ++++ docs/source/locale/ja/LC_MESSAGES/download.po | 42 + docs/source/locale/ja/LC_MESSAGES/faq.po | 148 ++ docs/source/locale/ja/LC_MESSAGES/index.po | 45 + docs/source/locale/ja/LC_MESSAGES/install.po | 537 ++++ docs/source/locale/ja/LC_MESSAGES/intro.po | 353 +++ .../locale/ja/LC_MESSAGES/quickstart.po | 293 +++ docs/source/locale/ja/LC_MESSAGES/tutorial.po | 25 + .../ja/LC_MESSAGES/tutorial_pages/bto_ifc.po | 281 +++ .../tutorial_pages/bto_scph_relax.po | 269 ++ .../pbte_nonanalytic_correction.po | 267 ++ .../ja/LC_MESSAGES/tutorial_pages/silicon.po | 578 +++++ .../LC_MESSAGES/tutorial_pages/silicon_ifc.po | 245 ++ .../tutorial_pages/silicon_lammps.po | 77 + .../ja/LC_MESSAGES/tutorial_pages/sto_scph.po | 308 +++ .../tutorial_pages/zno_qha_relax.po | 318 +++ 32 files changed, 11000 insertions(+), 27 deletions(-) create mode 100644 docs/languages.txt create mode 100644 docs/source/_static/language-switcher.css create mode 100644 docs/source/_static/language-switcher.js create mode 100644 docs/source/locale/ja/LC_MESSAGES/alm_python.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/alm_root.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/anphon_root.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/download.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/faq.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/index.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/install.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/intro.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/quickstart.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po create mode 100644 docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 6f9e2209..e4929dbb 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -30,6 +30,13 @@ concurrency: # Versions published in the switcher. The first entry is treated as the # default (the site root redirects to it). Keep PAGES_VERSIONS, the # versions.json manifest, and the landing redirect below in sync. +# +# Languages are NOT configured here: each branch declares its own set in +# docs/languages.txt (first entry = default). A branch that ships that file is +# published with a per-language layout (//...) plus a +# per-version languages.json the language switcher reads; a branch without it +# keeps the legacy single-language layout (/...). This keeps older, +# English-only branches working unchanged. env: PAGES_VERSIONS: 'master develop 2.0dev' PAGES_DEFAULT: 'master' @@ -59,7 +66,19 @@ jobs: python -m venv "$RUNNER_TEMP/venv-pr" "$RUNNER_TEMP/venv-pr/bin/pip" install --upgrade pip "$RUNNER_TEMP/venv-pr/bin/pip" install -r docs/requirements.txt - "$RUNNER_TEMP/venv-pr/bin/sphinx-build" -b html docs/source "$RUNNER_TEMP/_site_pr" + # Build every language this branch declares (validates the gettext + # catalogs too), or just English when no languages.txt is present. + if [ -f docs/languages.txt ]; then + langs=$(grep -vE '^[[:space:]]*#|^[[:space:]]*$' docs/languages.txt) + else + langs=en + fi + for lang in $langs; do + echo "::group::Build PR ($lang)" + DOCS_LANGUAGE="$lang" "$RUNNER_TEMP/venv-pr/bin/sphinx-build" -b html \ + docs/source "$RUNNER_TEMP/_site_pr/$lang" + echo "::endgroup::" + done # --- Push / manual run: build every version and assemble the site --- - name: Configure GitHub Pages @@ -94,8 +113,30 @@ jobs: python -m venv "$venv" "$venv/bin/pip" install --upgrade pip "$venv/bin/pip" install -r "$worktree/docs/requirements.txt" - DOCS_VERSION="$v" "$venv/bin/sphinx-build" -b html \ - "$worktree/docs/source" "_site/$v" + if [ -f "$worktree/docs/languages.txt" ]; then + # New layout: one subdirectory per language, a languages.json + # manifest, and a landing page redirecting to the default language. + langs=$(grep -vE '^[[:space:]]*#|^[[:space:]]*$' "$worktree/docs/languages.txt") + default_lang=$(printf '%s\n' $langs | head -n1) + for lang in $langs; do + DOCS_VERSION="$v" DOCS_LANGUAGE="$lang" "$venv/bin/sphinx-build" \ + -b html "$worktree/docs/source" "_site/$v/$lang" + done + json=$(printf '"%s",' $langs); json="[${json%,}]" + printf '%s\n' "$json" > "_site/$v/languages.json" + { + echo '' + echo '' + echo "" + echo "" + echo 'ALAMODE documentation' + echo "Redirecting to the documentation…" + } > "_site/$v/index.html" + else + # Legacy single-language layout (English only). + DOCS_VERSION="$v" "$venv/bin/sphinx-build" -b html \ + "$worktree/docs/source" "_site/$v" + fi git worktree remove --force "$worktree" echo "::endgroup::" done @@ -104,10 +145,11 @@ jobs: if: github.event_name != 'pull_request' run: | set -euo pipefail - # versions.json: the manifest the switcher reads at runtime. + # versions.json: the manifest the version switcher reads at runtime. json=$(printf '"%s",' $PAGES_VERSIONS); json="[${json%,}]" printf '%s\n' "$json" > _site/versions.json - # Root landing page: redirect to the default version. + # Root landing page: redirect to the default version (whose own + # index then redirects to its default language, if it has several). { echo '' echo '' @@ -126,6 +168,55 @@ jobs: with: path: _site + build-pdf-ja: + name: Build Japanese PDF + runs-on: ubuntu-latest + defaults: + run: + shell: bash + steps: + - uses: actions/checkout@v4 + + - name: Setup Python + uses: actions/setup-python@v5 + with: + python-version: '3.10' + + # LuaLaTeX + LuaTeX-ja (ltjsbook class, Harano Aji fonts) for Japanese, + # plus GNU FreeFont for the Latin body text Sphinx defaults to. + - name: Install TeX Live (LuaLaTeX + Japanese) + run: | + set -euo pipefail + sudo apt-get update + sudo apt-get install -y --no-install-recommends \ + latexmk \ + texlive-luatex \ + texlive-latex-recommended \ + texlive-latex-extra \ + texlive-fonts-recommended \ + texlive-lang-japanese \ + fonts-freefont-otf + + - name: Build Japanese PDF + run: | + set -euo pipefail + python -m venv "$RUNNER_TEMP/venv-pdf" + "$RUNNER_TEMP/venv-pdf/bin/pip" install --upgrade pip + "$RUNNER_TEMP/venv-pdf/bin/pip" install -r docs/requirements.txt + DOCS_LANGUAGE=ja "$RUNNER_TEMP/venv-pdf/bin/sphinx-build" -b latex \ + docs/source "$RUNNER_TEMP/latex-ja" + # all-pdf drives latexmk, which the generated latexmkrc points at + # lualatex; halt on the first error so failures surface in the log. + make -C "$RUNNER_TEMP/latex-ja" all-pdf \ + LATEXMKOPTS="-interaction=nonstopmode -halt-on-error" + + - name: Upload Japanese PDF + uses: actions/upload-artifact@v4 + with: + name: alamode-ja-pdf + path: ${{ runner.temp }}/latex-ja/ALAMODE.pdf + if-no-files-found: error + deploy: name: Deploy to GitHub Pages # Never publish from pull requests. diff --git a/docs/Makefile b/docs/Makefile index 63400bdb..64fe4d14 100644 --- a/docs/Makefile +++ b/docs/Makefile @@ -7,6 +7,11 @@ SPHINXBUILD = sphinx-build PAPER = BUILDDIR = build +# Translation languages besides the English source. Keep this in sync with +# docs/languages.txt, which the docs CI workflow reads per branch to decide +# which languages to publish. +LANGUAGES = ja + # User-friendly check for sphinx-build ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1) $(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) @@ -16,14 +21,18 @@ endif PAPEROPT_a4 = -D latex_paper_size=a4 PAPEROPT_letter = -D latex_paper_size=letter ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source +# Each language needs its own doctree cache, because the build environment is +# language-specific (sharing one cache forces a full rebuild on every switch). +JASPHINXOPTS = -d $(BUILDDIR)/doctrees-ja $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source # the i18n builder cannot share the environment and doctrees with the others I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source -.PHONY: help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest gettext +.PHONY: help clean html html-ja dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf latexpdf-ja text man changes linkcheck doctest gettext update-po help: @echo "Please use \`make ' where is one of" - @echo " html to make standalone HTML files" + @echo " html to make standalone HTML files (English)" + @echo " html-ja to make standalone HTML files (Japanese)" @echo " dirhtml to make HTML files named index.html in directories" @echo " singlehtml to make a single large HTML file" @echo " pickle to make pickle files" @@ -33,13 +42,15 @@ help: @echo " devhelp to make HTML files and a Devhelp project" @echo " epub to make an epub" @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" - @echo " latexpdf to make LaTeX files and run them through pdflatex" + @echo " latexpdf to make LaTeX files and run them through pdflatex (English)" + @echo " latexpdf-ja to make the Japanese PDF and run it through lualatex" @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" @echo " text to make text files" @echo " man to make manual pages" @echo " texinfo to make Texinfo files" @echo " info to make Texinfo files and run them through makeinfo" - @echo " gettext to make PO message catalogs" + @echo " gettext to make PO message catalogs (translation templates)" + @echo " update-po to create/refresh source/locale/ catalogs for $(LANGUAGES)" @echo " changes to make an overview of all changed/added/deprecated items" @echo " xml to make Docutils-native XML files" @echo " pseudoxml to make pseudoxml-XML files for display purposes" @@ -54,6 +65,11 @@ html: @echo @echo "Build finished. The HTML pages are in $(BUILDDIR)/html." +html-ja: + DOCS_LANGUAGE=ja $(SPHINXBUILD) -b html $(JASPHINXOPTS) $(BUILDDIR)/html/ja + @echo + @echo "Build finished. The Japanese HTML pages are in $(BUILDDIR)/html/ja." + dirhtml: $(SPHINXBUILD) -b dirhtml $(ALLSPHINXOPTS) $(BUILDDIR)/dirhtml @echo @@ -116,6 +132,12 @@ latexpdf: $(MAKE) -C $(BUILDDIR)/latex all-pdf @echo "pdflatex finished; the PDF files are in $(BUILDDIR)/latex." +latexpdf-ja: + DOCS_LANGUAGE=ja $(SPHINXBUILD) -b latex $(JASPHINXOPTS) $(BUILDDIR)/latex/ja + @echo "Running LaTeX files through lualatex..." + $(MAKE) -C $(BUILDDIR)/latex/ja all-pdf + @echo "lualatex finished; the PDF file is in $(BUILDDIR)/latex/ja." + latexpdfja: $(SPHINXBUILD) -b latex $(ALLSPHINXOPTS) $(BUILDDIR)/latex @echo "Running LaTeX files through platex and dvipdfmx..." @@ -150,6 +172,12 @@ gettext: @echo @echo "Build finished. The message catalogs are in $(BUILDDIR)/locale." +update-po: gettext + sphinx-intl update -p $(BUILDDIR)/locale $(foreach lang,$(LANGUAGES),-l $(lang)) + @echo + @echo "Updated translation catalogs under source/locale for: $(LANGUAGES)." + @echo "Edit the .po files (fill in msgstr), then rebuild with e.g. 'make html-ja'." + changes: $(SPHINXBUILD) -b changes $(ALLSPHINXOPTS) $(BUILDDIR)/changes @echo diff --git a/docs/languages.txt b/docs/languages.txt new file mode 100644 index 00000000..aab27ee1 --- /dev/null +++ b/docs/languages.txt @@ -0,0 +1,8 @@ +# Languages published for this branch's documentation, one code per line. +# The first entry is the default (the per-version landing page redirects to it). +# The docs CI workflow reads this file to decide which languages to build and +# lists them in the per-version languages.json the language switcher reads. +# 'en' is the source language; others are gettext translations under +# docs/source/locale//. Keep in sync with LANGUAGES in docs/Makefile. +en +ja diff --git a/docs/requirements.txt b/docs/requirements.txt index ae4af077..d7fcde6e 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -1,2 +1,3 @@ sphinx==7.4.7 furo==2024.8.6 +sphinx-intl==2.3.1 diff --git a/docs/source/_static/language-switcher.css b/docs/source/_static/language-switcher.css new file mode 100644 index 00000000..daea6c44 --- /dev/null +++ b/docs/source/_static/language-switcher.css @@ -0,0 +1,45 @@ +/* Floating multi-language switcher injected by language-switcher.js. + Mirrors version-switcher.css and sits directly above the version switcher + in the bottom-left corner. Uses Furo's CSS variables so it adapts to + light/dark mode automatically, with sensible fallbacks under other themes. */ +.language-switcher { + position: fixed; + bottom: 3.6rem; /* stacked above the version switcher (bottom: 1rem) */ + left: 1rem; + z-index: 30; + display: flex; + align-items: center; + gap: 0.4rem; + padding: 0.35rem 0.6rem; + font-size: 0.8rem; + border-radius: 0.4rem; + background: var(--color-background-secondary, #f4f4f5); + color: var(--color-foreground-primary, #1a1a1a); + border: 1px solid var(--color-background-border, #d0d0d0); + box-shadow: 0 1px 4px rgba(0, 0, 0, 0.15); +} + +.language-switcher__label { + font-weight: 600; + white-space: nowrap; +} + +.language-switcher__select { + font: inherit; + padding: 0.1rem 0.3rem; + border-radius: 0.25rem; + background: var(--color-background-primary, #ffffff); + color: var(--color-foreground-primary, #1a1a1a); + border: 1px solid var(--color-background-border, #d0d0d0); + cursor: pointer; +} + +/* Keep the switcher out of the way on narrow screens, staying stacked above + the version switcher (which moves to bottom: 0.5rem at this breakpoint). */ +@media (max-width: 46em) { + .language-switcher { + bottom: 3rem; + left: 0.5rem; + font-size: 0.75rem; + } +} diff --git a/docs/source/_static/language-switcher.js b/docs/source/_static/language-switcher.js new file mode 100644 index 00000000..892b48e9 --- /dev/null +++ b/docs/source/_static/language-switcher.js @@ -0,0 +1,107 @@ +// Multi-language documentation switcher for ALAMODE. +// +// Companion to version-switcher.js. It derives the published layout from its +// own URL and reads the per-version languages.json manifest emitted by the +// deploy workflow: +// +// //languages.json -> ["en", "ja"] +// ///... -> the built docs for each language +// +// This file lives at ///_static/language-switcher.js. +// Switching language stays within the current version (every language a +// version declares is built for that version, so the target always exists). +// +// Only versions that ship translations carry a languages.json, so on English- +// only versions (or local builds) the manifest is absent and no switcher is +// shown -- the page is unaffected. +(function () { + "use strict"; + + // Display names for language codes. Codes without an entry fall back to the + // raw code, so a new language renders (just untranslated) before it is added. + var LANG_LABELS = { + en: "English", + ja: "日本語", // 日本語 + fr: "Français", + de: "Deutsch", + es: "Español", + zh: "中文", // 中文 + ko: "한국어", // 한국어 + }; + + var thisScript = document.currentScript; + var MARKER = "/_static/language-switcher.js"; + + function labelFor(code) { + return Object.prototype.hasOwnProperty.call(LANG_LABELS, code) + ? LANG_LABELS[code] + : code; + } + + function start() { + if (!thisScript || thisScript.src.indexOf(MARKER) === -1) { + return; // Unexpected layout; fail quietly rather than break the page. + } + // langRoot = // + // versionRoot = / + var langRoot = thisScript.src.slice(0, thisScript.src.indexOf(MARKER)); + var versionRoot = langRoot.slice(0, langRoot.lastIndexOf("/")); + if (!versionRoot) { + return; // Layout shallower than expected; bail rather than guess. + } + var current = decodeURIComponent(langRoot.slice(langRoot.lastIndexOf("/") + 1)); + + fetch(versionRoot + "/languages.json", { cache: "no-cache" }) + .then(function (resp) { return resp.json(); }) + .then(function (languages) { render(languages, versionRoot, current); }) + .catch(function () { /* manifest missing: English-only or local build */ }); + } + + function render(languages, versionRoot, current) { + // Nothing to switch between unless there are at least two languages. + if (!Array.isArray(languages) || languages.length < 2) { + return; + } + + var box = document.createElement("div"); + box.className = "language-switcher"; + + var label = document.createElement("label"); + label.className = "language-switcher__label"; + label.textContent = "Language"; + label.setAttribute("for", "language-switcher-select"); + + var select = document.createElement("select"); + select.id = "language-switcher-select"; + select.className = "language-switcher__select"; + + languages.forEach(function (entry) { + var code = typeof entry === "string" ? entry : entry.code; + var option = document.createElement("option"); + option.value = code; + option.textContent = labelFor(code); + if (code === current) { + option.selected = true; + } + select.appendChild(option); + }); + + select.addEventListener("change", function () { + // Stay in the current version; jump to the chosen language's landing page. + // Same-page paths are not guaranteed to exist across languages, so the + // language root is the safest target. + window.location.href = + versionRoot + "/" + encodeURIComponent(select.value) + "/"; + }); + + box.appendChild(label); + box.appendChild(select); + document.body.appendChild(box); + } + + if (document.readyState === "loading") { + document.addEventListener("DOMContentLoaded", start); + } else { + start(); + } +})(); diff --git a/docs/source/_static/version-switcher.js b/docs/source/_static/version-switcher.js index 28cde0ca..95834f24 100644 --- a/docs/source/_static/version-switcher.js +++ b/docs/source/_static/version-switcher.js @@ -2,17 +2,22 @@ // // This script is theme- and domain-agnostic. It derives the published layout // purely from its own URL, so it works under any base path (e.g. -// https://alamode-team.github.io/alamode//...) and behind a custom -// domain without any hard-coded URLs. +// https://alamode-team.github.io/alamode///...) and behind a +// custom domain without any hard-coded URLs. // -// The deploy workflow publishes one directory per version plus a versions.json -// manifest at the site root: +// The deploy workflow publishes one directory per version, each containing one +// directory per language, plus a versions.json manifest at the site root: // -// /versions.json -> ["master", "develop", "2.0dev"] -// //... -> the built docs for each version +// /versions.json -> ["master", "develop", "2.0dev"] +// // -> redirect to the default language +// ///... -> the built docs for each language // -// This file lives at //_static/version-switcher.js, which -// is how we recover both the current version and the site root below. +// This file lives at ///_static/version-switcher.js, +// which is how we recover the site root and the current version below. +// +// Switching version jumps to the chosen version's landing page (which then +// redirects to its default language), because the current language is not +// guaranteed to exist in every version (older versions may be English-only). (function () { "use strict"; @@ -25,8 +30,15 @@ if (!thisScript || thisScript.src.indexOf(MARKER) === -1) { return; // Unexpected layout; fail quietly rather than break the page. } - var versionRoot = thisScript.src.slice(0, thisScript.src.indexOf(MARKER)); + // langRoot = // + // versionRoot = / + // siteRoot = + var langRoot = thisScript.src.slice(0, thisScript.src.indexOf(MARKER)); + var versionRoot = langRoot.slice(0, langRoot.lastIndexOf("/")); var siteRoot = versionRoot.slice(0, versionRoot.lastIndexOf("/")); + if (!versionRoot || !siteRoot) { + return; // Layout shallower than expected; bail rather than guess. + } var current = decodeURIComponent(versionRoot.slice(versionRoot.lastIndexOf("/") + 1)); fetch(siteRoot + "/versions.json", { cache: "no-cache" }) @@ -64,8 +76,10 @@ }); select.addEventListener("change", function () { - // Jump to the chosen version's landing page; same-page paths are not - // guaranteed to exist across versions, so the version root is safest. + // Jump to the chosen version's landing page; same-page paths and the + // current language are not guaranteed to exist across versions, so the + // version root (which redirects to that version's default language) is + // the safest target. window.location.href = siteRoot + "/" + encodeURIComponent(select.value) + "/"; }); diff --git a/docs/source/conf.py b/docs/source/conf.py index 3fd0d783..6e823d96 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -72,9 +72,18 @@ # The full version, including alpha/beta/rc tags. release = "2.0.0" -# The language for content autogenerated by Sphinx. Refer to documentation -# for a list of supported languages. -# language = None +# The language the documentation is built in. The source content is written in +# English; translations live as gettext catalogs under ``locale//`` and +# are selected at build time via the ``DOCS_LANGUAGE`` environment variable +# (see docs/Makefile and the docs CI workflow). Untranslated strings fall back +# to the English source automatically. +language = os.environ.get("DOCS_LANGUAGE", "en") + +# Where the per-language gettext catalogs (.po/.mo) are kept, relative to this +# directory. ``gettext_compact = False`` keeps one catalog per source file, +# which makes partial translations easier to track and review. +locale_dirs = ["locale/"] +gettext_compact = False # There are two options for replacing |today|: either, you set today to some # non-false value, then it is used: @@ -153,10 +162,15 @@ # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = ["_static"] -# Multi-version switcher: a small theme-agnostic dropdown that reads the -# versions.json published at the site root by the docs deploy workflow. -html_js_files = ["version-switcher.js"] -html_css_files = ["version-switcher.css", "custom.css"] +# Multi-version and multi-language switchers: small theme-agnostic dropdowns +# that read the versions.json (site root) and per-version languages.json +# manifests published by the docs deploy workflow. +html_js_files = ["version-switcher.js", "language-switcher.js"] +html_css_files = [ + "version-switcher.css", + "language-switcher.css", + "custom.css", +] # Add any extra paths that contain custom files (such as robots.txt or # .htaccess) here, relative to this directory. These files are copied @@ -226,6 +240,23 @@ """, } +# The default engine (pdflatex) cannot typeset Japanese, so the Japanese PDF is +# built with LuaLaTeX. Sphinx has no built-in LuaLaTeX+Japanese profile, so the +# few pieces it would otherwise get wrong are configured explicitly here. Latin +# body text keeps Sphinx's default fonts; Japanese glyphs are handled by +# LuaTeX-ja (and its bundled Harano Aji fonts). +if language == "ja": + latex_engine = "lualatex" + # Sphinx's default base classes for Japanese (jsbook/jsarticle) are + # pLaTeX-only and abort under LuaLaTeX; use the LuaTeX-ja counterparts, + # which load LuaTeX-ja and set up Japanese typesetting on their own. + latex_docclass = {"manual": "ltjsbook", "howto": "ltjsarticle"} + # With LuaTeX-ja doing the Japanese typesetting, drop polyglossia/babel: + # their \setmainlanguage{japanese} demands a CJK-capable *main* font and + # otherwise aborts the build against the Latin body font set by fontspec. + latex_elements["polyglossia"] = "" + latex_elements["babel"] = "" + # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, # author, documentclass [howto, manual, or own class]). diff --git a/docs/source/locale/ja/LC_MESSAGES/alm_python.po b/docs/source/locale/ja/LC_MESSAGES/alm_python.po new file mode 100644 index 00000000..e58c60b6 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/alm_python.po @@ -0,0 +1,613 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/alm_python.rst:4 +msgid "ALM Python interface (external regressors)" +msgstr "" + +#: ../../source/alm_python.rst:7 +msgid "Overview" +msgstr "" + +#: ../../source/alm_python.rst:9 +msgid "" +"ALAMODE 2.0dev ships a `nanobind `_ " +"Python interface to the ALM force-constant library (package name " +"``alm``). Besides the built-in solvers (ordinary least squares, elastic-" +"net, adaptive LASSO), the interface exposes ALM's **exact sensing " +"matrix** :math:`(A, b)` so that *any* external regressor can be used to " +"determine the anharmonic interatomic force constants (IFCs) and the " +"result written back into an anphon-readable file." +msgstr "" + +#: ../../source/alm_python.rst:16 +msgid "The intended workflow is::" +msgstr "" + +#: ../../source/alm_python.rst:21 +msgid "" +"This page documents the installation, the conventions you must respect, " +"and a complete worked example using the scikit-learn regressors **ARD**, " +"**BayesianRidge**, **RFECV**, and a small **Bayesian LASSO** (Gibbs) " +"sampler." +msgstr "" + +#: ../../source/alm_python.rst:27 +msgid "" +"This interface targets the ``2.0dev`` branch. It replaces the legacy " +"C/cython wrapper and keeps the same high-level API (``define`` / " +"``set_training_data`` / ``get_matrix_elements`` / ``get_fc`` / ``set_fc``" +" / ``save_fc`` / ``optimizer_control``)." +msgstr "" + +#: ../../source/alm_python.rst:34 +msgid "" +"**Object lifetime.** The C++ instance is created in ``ALM.__init__``, so" +" ``a = ALM(lavec, xcoord, numbers)`` is ready to use immediately and is " +"freed automatically when ``a`` goes out of scope (the underlying C++ " +"class is fully RAII). A ``with`` block — or an explicit ``alm_delete()``" +" — is **optional**: use it only for a prompt, deterministic release, e.g." +" inside a loop that builds many large sensing matrices." +msgstr "" + +#: ../../source/alm_python.rst:45 +msgid "Installation" +msgstr "" + +#: ../../source/alm_python.rst:47 +msgid "" +"The Python interface compiles the ALM C++ sources together with the " +"binding, so it needs the same dependencies as ALM itself (spglib, Boost, " +"Eigen, HDF5, a BLAS/LAPACK backend, OpenMP) plus the build front-end " +"(``nanobind``, ``scikit-build-core``) and, for the external regressors, " +"``scikit-learn``." +msgstr "" + +#: ../../source/alm_python.rst:53 +msgid "Step 1. Create an environment" +msgstr "" + +#: ../../source/alm_python.rst:55 +msgid "" +"The easiest route is conda-forge, reusing the project environment file " +"and adding the wrapper-specific packages::" +msgstr "" + +#: ../../source/alm_python.rst:65 +msgid "Step 2. Build and install the wrapper" +msgstr "" + +#: ../../source/alm_python.rst:67 +msgid "From the top of the source tree::" +msgstr "" + +#: ../../source/alm_python.rst:76 +msgid "" +"If CMake selects the wrong BLAS, add ``-C " +"cmake.define.BLA_VENDOR=OpenBLAS``." +msgstr "" + +#: ../../source/alm_python.rst:79 +msgid "Step 3. Verify" +msgstr "" + +#: ../../source/alm_python.rst:90 +msgid "A note on the BLAS backend and performance" +msgstr "" + +#: ../../source/alm_python.rst:92 +msgid "On **Linux**, conda's NumPy links a threaded **OpenBLAS**." +msgstr "" + +#: ../../source/alm_python.rst:93 +msgid "" +"On **macOS**, the pip/conda NumPy may link **Apple Accelerate**, whose " +"eigensolver runs single-threaded and ignores ``OMP_NUM_THREADS`` / " +"``OPENBLAS_NUM_THREADS``." +msgstr "" + +#: ../../source/alm_python.rst:97 +msgid "" +"Several external regressors (notably ``ARDRegression``) spend most of " +"their time in a symmetric eigendecomposition that **parallelizes poorly**" +" regardless of the backend (measured speed-up at :math:`p\\approx8000` " +"was only ~1.16x on 12 threads). The effective way to use many cores is " +"therefore **process-level parallelism across independent fits** " +"(different ``ndata`` / functionals / orders), not BLAS threads — see " +":ref:`alm_python_performance`." +msgstr "" + +#: ../../source/alm_python.rst:108 +msgid "Conventions you must respect" +msgstr "" + +#: ../../source/alm_python.rst:110 +msgid "" +"These follow the ALM command-line interface (CLI) and are easy to get " +"wrong:" +msgstr "" + +#: ../../source/alm_python.rst:114 +msgid "**Units.**" +msgstr "" + +#: ../../source/alm_python.rst:116 +msgid "" +"The lattice vectors passed to ``ALM(...)`` must be in **Bohr** (multiply " +"Å by ``1.8897259886``)." +msgstr "" + +#: ../../source/alm_python.rst:118 +msgid "" +"The displacements ``u`` and forces ``f`` in a ``DFSET`` are read **as-is " +"in atomic units** (Bohr and Ry/Bohr) — do **not** convert them." +msgstr "" + +#: ../../source/alm_python.rst:120 +msgid "" +"The force constants returned by ``get_fc`` / written by ``save_fc`` are " +"converted to eV/Å\\ :sup:`n` by ALM." +msgstr "" + +#: ../../source/alm_python.rst:123 +msgid "" +"``ALM(lavec, xcoord, numbers)`` takes the **primitive** cell: ``lavec`` " +"(3x3, Bohr), ``xcoord`` (fractional, ``(nat, 3)``), ``numbers`` (atomic " +"numbers :math:`Z`). Map it to the supercell with ``set_supercell``." +msgstr "" + +#: ../../source/alm_python.rst:126 +msgid "" +"``cutoff_radii`` has shape ``(maxorder, nkd, nkd)`` where ``nkd`` is the " +"number of atomic species. Values are **in bohr** (same convention as the" +" CLI ``&cutoff`` field). Use a **negative** value for \"no cutoff\". " +"Index 0 is the harmonic term, index 1 the cubic, etc." +msgstr "" + +#: ../../source/alm_python.rst:130 +msgid "" +"``set_constraint(translation=True)`` applies the algebraic translational " +"invariance (acoustic sum rule, ``ICONST=11``). ``get_matrix_elements`` " +"then returns the **constraint-reduced** matrix whose number of columns " +"equals ``get_number_of_free_parameters()``." +msgstr "" + +#: ../../source/alm_python.rst:139 +msgid "Example inputs" +msgstr "" + +#: ../../source/alm_python.rst:141 +msgid "" +"We use the cubic **BaTiO3** example shipped with ALAMODE " +"(``example/BaTiO3/anharm_IFCs/``). It determines cubic and quartic IFCs " +"of a :math:`2\\times2\\times2` (40-atom) supercell with the harmonic FCs " +"fixed — exactly the setup of the CLI input ``4_optimize/BTO_alm_opt.in``:" +msgstr "" + +#: ../../source/alm_python.rst:150 +msgid "Input" +msgstr "" + +#: ../../source/alm_python.rst:151 +msgid "Role" +msgstr "" + +#: ../../source/alm_python.rst:152 +msgid "``cBTO222_harmonic.xml``" +msgstr "" + +#: ../../source/alm_python.rst:153 +msgid "harmonic (FC2) force constants, fixed during the fit (``FC2FIX``)" +msgstr "" + +#: ../../source/alm_python.rst:154 +msgid "``3_cv/reference/DFSET_AIMD_random``" +msgstr "" + +#: ../../source/alm_python.rst:155 +msgid "" +"80 displacement-force snapshots of the 40-atom supercell (atomic units; " +"produced by the example's MD -> DFSET workflow in steps 1-2, with a " +"reference copy shipped under ``3_cv/reference/``)" +msgstr "" + +#: ../../source/alm_python.rst:158 +msgid "5-atom cubic primitive cell" +msgstr "" + +#: ../../source/alm_python.rst:159 +msgid "Ba/Ti/O, lattice constant :math:`a_0 = 7.5316` bohr (defined inline below)" +msgstr "" + +#: ../../source/alm_python.rst:161 +msgid "" +"Model (from the example input): ``NORDER = 3``, ``NBODY = 2 3 3``, cutoff" +" radii **15.0 bohr (cubic)** and **9.0 bohr (quartic)**, harmonic term " +"fixed." +msgstr "" + +#: ../../source/alm_python.rst:166 +msgid "" +"The CLI input supplies the **supercell** plus ``PRIMCELL`` (super→prim)." +" The Python wrapper instead takes the **primitive** cell and maps it to " +"the supercell with ``set_supercell`` (``transmat_to_super = diag(2, 2, " +"2)``). Both describe the same 40-atom system." +msgstr "" + +#: ../../source/alm_python.rst:171 +msgid "" +"A ``DFSET`` lists, for each of the ``nat_super`` atoms, one line ``ux uy " +"uz fx fy fz`` (Bohr, Ry/Bohr), concatenated over all snapshots. It is " +"read with this dependency-free helper (or use ``ase`` / your own reader):" +msgstr "" + +#: ../../source/alm_python.rst:191 +msgid "Complete example: fitting with an external regressor" +msgstr "" + +#: ../../source/alm_python.rst:193 +msgid "" +"The function below defines the BaTiO3 primitive cell, extracts ALM's " +"exact :math:`(A, b)`, **column-normalizes** it (so the regularization " +"treats every column on an equal footing), fits the chosen regressor, " +"writes the solution back, and saves an anphon-readable ``.h5``. It also " +"reports ALM's **relative error** — the residual normalized by the **total" +" forces** (not by the anharmonic residual), which is what ALM's " +"``.cvscore`` files report." +msgstr "" + +#: ../../source/alm_python.rst:256 +msgid "Run it from ``example/BaTiO3/anharm_IFCs/`` with ARD:" +msgstr "" + +#: ../../source/alm_python.rst:267 +msgid "" +"The resulting ``cBTO222_ard.h5`` can be used directly by anphon " +"(``FCSXML``) for the thermal-conductivity and Grüneisen calculations in " +"``example/BaTiO3``." +msgstr "" + +#: ../../source/alm_python.rst:272 +msgid "" +"For a structure stored as a VASP POSCAR (Å), read the cell and convert to" +" bohr (``lavec_bohr = lavec_angstrom * 1.8897259886``, e.g. via " +"``ase.io.read``). The displacements and forces in a ``DFSET`` are " +"already in atomic units and must **not** be converted." +msgstr "" + +#: ../../source/alm_python.rst:281 +msgid "The external regressors" +msgstr "" + +#: ../../source/alm_python.rst:283 +msgid "" +"Any estimator exposing a ``.coef_`` after ``.fit(X, y)`` works. The four" +" below cover the common compressive-sensing alternatives to elastic-net /" +" adaptive LASSO." +msgstr "" + +#: ../../source/alm_python.rst:288 +msgid "ARD (Automatic Relevance Determination)" +msgstr "" + +#: ../../source/alm_python.rst:290 +msgid "" +"Sparse Bayesian linear regression (the regression form of the relevance " +"vector machine). Each coefficient gets its own precision (inverse " +"variance) that is optimized by evidence maximization; irrelevant " +"coefficients are driven to zero. It is **self-tuning** (no cross-" +"validation needed) and typically the **sparsest** solution." +msgstr "" + +#: ../../source/alm_python.rst:302 ../../source/alm_python.rst:385 +msgid "BayesianRidge" +msgstr "" + +#: ../../source/alm_python.rst:304 +msgid "" +"Bayesian linear regression with a single shared Gaussian prior precision " +"(ridge- like). Self-tuning and fast, but the solution is **dense** (no " +"exact zeros)." +msgstr "" + +#: ../../source/alm_python.rst:313 +msgid "RFECV (recursive feature elimination with CV)" +msgstr "" + +#: ../../source/alm_python.rst:315 +msgid "" +"Wraps a base estimator and recursively prunes the least important " +"features, choosing the number of features by cross-validation. It is the" +" most expensive option and can over-prune in the data-scarce regime, so " +"it is best for small ``p``." +msgstr "" + +#: ../../source/alm_python.rst:329 +msgid "Bayesian LASSO (Park & Casella 2008)" +msgstr "" + +#: ../../source/alm_python.rst:331 +msgid "" +"A Laplace prior implemented as a scale-mixture of normals, sampled with a" +" Gibbs sampler. scikit-learn has no Bayesian LASSO, so a compact " +"implementation is given below. The **posterior mean** is used as the " +"point estimate (note that it shrinks but does not produce exact zeros, so" +" it behaves like a \"soft LASSO\")." +msgstr "" + +#: ../../source/alm_python.rst:371 +msgid "At a glance:" +msgstr "" + +#: ../../source/alm_python.rst:377 +msgid "Regressor" +msgstr "" + +#: ../../source/alm_python.rst:378 +msgid "Prior / mechanism" +msgstr "" + +#: ../../source/alm_python.rst:379 +msgid "Sparse?" +msgstr "" + +#: ../../source/alm_python.rst:380 +msgid "Notes" +msgstr "" + +#: ../../source/alm_python.rst:381 +msgid "ARD" +msgstr "" + +#: ../../source/alm_python.rst:382 +msgid "per-coefficient Gaussian precision (evidence max.)" +msgstr "" + +#: ../../source/alm_python.rst:383 +msgid "yes (strong)" +msgstr "" + +#: ../../source/alm_python.rst:384 +msgid "self-tuning; sparsest; eigendecomposition cost ~ :math:`O(p^3)`" +msgstr "" + +#: ../../source/alm_python.rst:386 +msgid "single shared Gaussian precision" +msgstr "" + +#: ../../source/alm_python.rst:387 +msgid "no (dense)" +msgstr "" + +#: ../../source/alm_python.rst:388 +msgid "self-tuning; fast; good when :math:`n \\gg p`" +msgstr "" + +#: ../../source/alm_python.rst:389 +msgid "Bayesian LASSO" +msgstr "" + +#: ../../source/alm_python.rst:390 +msgid "Laplace (scale-mixture), Gibbs" +msgstr "" + +#: ../../source/alm_python.rst:391 +msgid "no (soft)" +msgstr "" + +#: ../../source/alm_python.rst:392 +msgid "posterior mean shrinks small terms; MCMC cost" +msgstr "" + +#: ../../source/alm_python.rst:393 +msgid "RFECV" +msgstr "" + +#: ../../source/alm_python.rst:394 +msgid "recursive elimination + CV" +msgstr "" + +#: ../../source/alm_python.rst:395 +msgid "yes (hard)" +msgstr "" + +#: ../../source/alm_python.rst:396 +msgid "expensive; best for small :math:`p`" +msgstr "" + +#: ../../source/alm_python.rst:402 +msgid "Performance: scaling and parallelism" +msgstr "" + +#: ../../source/alm_python.rst:404 +msgid "" +"``get_matrix_elements`` returns the **constraint-reduced** matrix, so its" +" column count is ``get_number_of_free_parameters()`` (much smaller than " +"the raw irreducible count). Reuse the same ``(A, b)`` for several " +"regressors." +msgstr "" + +#: ../../source/alm_python.rst:407 +msgid "" +"ARD / RFECV scale roughly as :math:`O(p^3)` per iteration; for large " +"cutoffs (:math:`p \\gtrsim 10^4`) a single fit can take tens of minutes." +" LASSO and BayesianRidge scale better to large :math:`p`." +msgstr "" + +#: ../../source/alm_python.rst:410 +msgid "" +"Threads do **not** help much (the bottleneck eigendecomposition is " +"essentially serial). To use many cores, run independent fits as " +"**separate processes**:" +msgstr "" + +#: ../../source/alm_python.rst:425 +msgid "" +"Budget memory accordingly (a large fit at :math:`p\\approx1.7\\times10^4`" +" needs ~20 GB); reduce ``max_workers`` if a worker is killed " +"(``BrokenProcessPool``)." +msgstr "" + +#: ../../source/alm_python.rst:428 +msgid "" +"To speed up a single large fit, pre-screen the columns with a cheap LASSO" +" and run the expensive regressor on the surviving support, or lower " +"``ARDRegression(max_iter=...)``." +msgstr "" + +#: ../../source/alm_python.rst:436 +msgid "API reference" +msgstr "" + +#: ../../source/alm_python.rst:438 +msgid "" +"The public interface is the high-level :class:`alm.ALM` class, a context " +"manager wrapping the compiled core. The members below are generated from" +" the in-source docstrings." +msgstr "" + +#: alm.alm.ALM:1 of +msgid "" +"Pythonic wrapper around the nanobind ALMCore object (legacy-compatible " +"API)." +msgstr "" + +#: alm.alm.ALM.alm_new:1 of +msgid "Create the underlying C++ ALM instance." +msgstr "" + +#: alm.alm.ALM.alm_new:3 of +msgid "" +"Called automatically by ``__init__``, so you normally never call this. It" +" is idempotent (a no-op if the instance already exists) and may be used " +"to recreate the instance after a manual :meth:`alm_delete`." +msgstr "" + +#: alm.alm.ALM.alm_delete:1 of +msgid "Free the underlying C++ ALM instance immediately." +msgstr "" + +#: alm.alm.ALM.alm_delete:3 of +msgid "" +"Optional: the instance is also freed automatically when this object is " +"garbage-collected. Call this (or use a ``with`` block) only when you " +"want a prompt, deterministic release, e.g. inside a tight loop that " +"builds many large sensing matrices. Idempotent." +msgstr "" + +#: alm.alm.ALM.fix_force_constants_from_file:1 of +msgid "" +"Fix the `order`-th FCs (order=2 harmonic, 3 cubic, ...) to those in " +"`fc_file` (ALM .xml/.h5). Mirrors the CLI FC2FIX/FC3FIX tags. Call before" +" define()." +msgstr "" + +#: alm.alm.ALM.set_supercell:1 of +msgid "" +"Define the base cell (given to the constructor) as the PRIMITIVE and map " +"it to the supercell. transmat_to_super: (3,3) integer matrix (a_s = M " +"a_p). Mirrors the CLI STRUCTURE_FILE(primitive)+SUPERCELL setup; call " +"after entering the context, before define()." +msgstr "" + +#: alm.alm.ALM.set_constraint:1 of +msgid "" +"ICONST=11: algebraic translational invariance (acoustic sum rule). Sets " +"both the constraint mode and the algebraic flag (= ICONST//10), as the " +"CLI does; required for enet." +msgstr "" + +#: alm.alm.ALM.set_forceconstants_to_fix:1 of +msgid "Fix a subset of FCs (e.g. FC2 from a reference fit)." +msgstr "" + +#: alm.alm.ALM.freeze_fc:1 of +msgid "Legacy alias: freeze FCs to given values. fc_indices shape (n, order+1)." +msgstr "" + +#: alm.alm.ALM.suggest:1 of +msgid "Compute the displacement patterns needed to determine the FCs." +msgstr "" + +#: alm.alm.ALM.optimize:1 of +msgid "" +"Fit the FCs. solver: 'dense' (LAPACK SVD) or 'SimplicialLDLT' (Eigen " +"sparse)." +msgstr "" + +#: alm.alm.ALM.get_matrix_elements:1 of +msgid "" +"Return (A, b): A shape (nrows, n_irred_fc) Fortran-order, b shape " +"(nrows,)." +msgstr "" + +#: alm.alm.ALM.get_fc:1 of +msgid "" +"Return (values, elem_indices[n, fc_order+1]). mode: origin | irreducible " +"| all." +msgstr "" + +#: alm.alm.ALM.set_fc:1 of +msgid "" +"Inject a free-parameter FC vector (e.g. from an external regressor fit to" +" the matrix returned by get_matrix_elements)." +msgstr "" + +#: alm.alm.ALM.getmap_primitive_to_supercell:1 of +msgid "" +"Return map_p2s, shape (num_trans, num_atoms_primitive) (legacy " +"orientation)." +msgstr "" + +#: alm.alm.ALM.get_displacement_patterns:1 of +msgid "Return a list (per pattern) of (atom_index, direction(3,), basis) tuples." +msgstr "" + +#: alm.alm.ALM.save_fc:1 of +msgid "" +"Write FCs. format: 'alamode' (xml), 'alamode_h5' (.h5 for anphon), " +"'shengbte', 'shengbte4', 'qefc', 'hessian'." +msgstr "" + +#: ../../source/alm_python.rst:448 +msgid "" +"The ``optimizer_control`` property is a ``dict`` mirroring ALM's " +"``&optimize`` tags; the keys most relevant for comparison with the " +"external regressors are ``linear_model`` (1 = ordinary least squares, 2 =" +" elastic-net, 3 = adaptive LASSO), ``cross_validation``, ``l1_alpha``, " +"and ``l1_ratio``." +msgstr "" + +#: ../../source/alm_python.rst:455 +msgid "See also" +msgstr "" + +#: ../../source/alm_python.rst:457 +msgid ":doc:`alm_root` — the ALM command-line program and its input tags." +msgstr "" + +#: ../../source/alm_python.rst:458 +msgid "" +"The ``optimizer_control`` property exposes ALM's native solvers " +"(``linear_model`` = 1 OLS, 2 elastic-net, 3 adaptive LASSO) with cross-" +"validation, for comparison with the external regressors." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/alm_root.po b/docs/source/locale/ja/LC_MESSAGES/alm_root.po new file mode 100644 index 00000000..a4eb39c5 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/alm_root.po @@ -0,0 +1,25 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/alm_root.rst:2 +msgid "ALM: Force constant calculator" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po b/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po new file mode 100644 index 00000000..d9db91ec --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po @@ -0,0 +1,518 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/almdir/formalism_alm.rst:2 +msgid "ALM: Theoretical background" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:5 +msgid "Interatomic force constants (IFCs)" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:7 +msgid "" +"The starting point of the computational methodology is to approximate the" +" potential energy of interacting atoms by a Taylor expansion with respect" +" to atomic displacements by" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:10 +msgid "" +"&U - U_{0} = \\sum_{n=1}^{N} U_{n} = U_{1} + U_{2} + U_{3} + \\cdots, " +"\\\\\n" +"&U_{n} = \\frac{1}{n!} \\sum_{\\substack{\\ell_{1}\\kappa_{1}, \\dots, " +"\\ell_{n}\\kappa_{n} \\\\ \\mu_{1},\\dots, \\mu_{n}}} " +"\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})" +" \\; u_{\\mu_{1}}(\\ell_{1}\\kappa_{1})\\cdots " +"u_{\\mu_{n}}(\\ell_{n}\\kappa_{n})." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:16 +msgid "" +"Here, :math:`u_{\\mu}(\\ell\\kappa)` is the atomic displacement of " +":math:`\\kappa`\\ th atom in the :math:`\\ell`\\ th unit cell along " +":math:`\\mu`\\ th direction, and " +":math:`\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})`" +" is the :math:`n`\\ th-order interatomic force constant (IFC)." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:20 +msgid "Symmetry relationship between IFCs" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:22 +msgid "" +"There are several relationships between IFCs which may be used to reduce " +"the number of independent IFCs." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:24 +msgid "Permutation" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:26 +msgid "" +"IFC should be invariant under the exchange of the triplet " +":math:`(\\ell,\\kappa,\\mu)`, e.g.," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:28 +msgid "\\Phi_{\\mu_{1}\\mu_{2}\\mu_{3}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3})=\\Phi_{\\mu_{1}\\mu_{3}\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{3}\\kappa_{3};\\ell_{2}\\kappa_{2})=\\dots." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:32 +msgid "Periodicity" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:34 +msgid "" +"Since IFCs should depend on interatomic distances, they are invariant " +"under a translation in units of the lattice vector, namely" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:36 +msgid "\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\dots;\\ell_{n}\\kappa_{n})=\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(0\\kappa_{1};\\ell_{2}-\\ell_{1}\\kappa_{2};\\dots;\\ell_{n}-\\ell_{1}\\kappa_{n})." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:42 +msgid "Crystal symmetry" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:44 +#, python-brace-format +msgid "" +"A crystal symmetry operation maps an atom :math:`\\vec{r}(\\ell\\kappa)` " +"to another equivalent atom :math:`\\vec{r}(LK)` by rotation and " +"translation. Since the potential energy is invariant under any crystal " +"symmetry operations, IFCs should transform under a symmetry operation as " +"follows:" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:47 +msgid "" +"\\sum_{\\nu_{1},\\dots,\\nu_{n}}\\Phi_{\\nu_{1}\\dots\\nu_{n}}(L_{1}K_{1};\\dots;L_{n}K_{n})" +" O_{\\nu_{1}\\mu_{1}}\\cdots O_{\\nu_{n}\\mu_{n}} = " +"\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:52 +#, python-brace-format +msgid "" +"where :math:`O` is the rotational matrix of the symmetry operation. Let " +":math:`N_{s}` be the number of symmetry operations, there are " +":math:`N_{s}` relationships between IFCs which may be used to find " +"independent IFCs." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:57 +msgid "" +"When ``FCSYM_BASIS = Cartesian``, symmetricaly irreducible set of IFCs is" +" searched in the Cartesian coordinate where the matrix element " +":math:`O_{\\mu\\nu}` is 0 or :math:`\\pm1` for all space group operations" +" except for those of the **hexagonal** (trigonal) systems. Also, except " +"for the hexagonal (trigonal) systems, the product " +":math:`O_{\\nu_{1}\\mu_{1}}\\cdots O_{\\nu_{n}\\mu_{n}}` in the left hand" +" side of equation :eq:`ifcsym1` becomes non-zero only for a specific pair" +" of :math:`\\{\\nu\\}` (and becomes 0 for all other :math:`\\{\\nu\\}`\\ " +"s). Therefore, let :math:`\\{\\nu^{\\prime}\\}` be such a pair of " +":math:`\\{\\nu\\}`, the equation :eq:`ifcsym1` can be reduced to" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:59 +msgid "" +"\\Phi_{\\nu_{1}^{\\prime}\\dots\\nu_{n}^{\\prime}}(L_{1}K_{1};\\dots;L_{n}K_{n})" +" = s " +"\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:64 +msgid "" +"where :math:`s=\\pm1`. The code employs equation :eq:`ifcsym2` instead of" +" equation :eq:`ifcsym1` to reduce the number of IFCs. If IFCs of the " +"left-hand side and the right-hand side of equation :eq:`ifcsym2` are " +"equivalent and the coupling coefficient is :math:`s=-1`, the IFC is " +"removed since it becomes zero. For **hexagonal** (trigonal) systems, " +"there can be symmetry operations where multiple terms in the left-hand " +"side of equation :eq:`ifcsym1` become non-zero. For such cases, equation " +":eq:`ifcsym1` is not used to reduce the number of IFCs. Alternatively, " +"the corresponding symmetry relationships are imposed as constraints " +"between IFCs in solving fitting problems." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:66 +#, python-brace-format +msgid "" +"When ``FCSYM_BASIS = Lattice`` (default), the symmetry reduction of IFCs " +"is performed in the lattice coordinate. In this case, all elements of the" +" rotational matrix become either 0 or :math:`\\pm1` in the " +":math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, \\boldsymbol{a}_3` basis " +"even for the **hexagonal** systems. Therefore, the numerical stability of" +" the reduction process, particularly of the construction of rref (reduced" +" row echelon form), is improved even when the number of numerical digits " +"for irrational numbers given in an input file is less than sufficient " +"(double precision)." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:72 +msgid "Constraints between IFCs" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:74 +msgid "" +"Since the potential energy is invariant under rigid translation and " +"rotation, it may be necessary for IFCs to satisfy corresponding " +"constraints." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:76 +msgid "The constraints for translational invariance are given by" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:78 +msgid "" +"\\sum_{\\ell_{1}\\kappa_{1}}\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\dots;\\ell_{n}\\kappa_{n})" +" = 0," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:83 +#, python-brace-format +msgid "" +"which should be satisfied for arbitrary pairs of " +":math:`\\ell_{2}\\kappa_{2},\\dots,\\ell_{n}\\kappa_{n}` and " +":math:`\\mu_{1},\\dots,\\mu_{n}`. The code **alm** imposes equation " +":eq:`consttran` by default (``ICONST = 1``)." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:85 +msgid "The constraints for rotational invariance are" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:87 +msgid "" +"&\\sum_{\\ell^{\\prime}\\kappa^{\\prime}} " +"(\\Phi_{\\mu_{1}\\dots\\mu_{n}\\nu}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n};\\ell^{\\prime}\\kappa^{\\prime})" +" r_{\\mu}(\\ell^{\\prime}\\kappa^{\\prime})\n" +"- " +"\\Phi_{\\mu_{1}\\dots\\mu_{n}\\mu}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n};\\ell^{\\prime}\\kappa^{\\prime})" +" r_{\\nu}(\\ell^{\\prime}\\kappa^{\\prime})) \\\\\n" +"& \\hspace{10mm} + \\sum_{\\lambda = " +"1}^{n}\\sum_{\\mu_{\\lambda}^{\\prime}} " +"\\Phi_{\\mu_{1}\\dots\\mu_{\\lambda}^{\\prime}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{\\lambda}\\kappa_{\\lambda};\\dots;\\ell_{n}\\kappa_{n})" +" (\\delta_{\\mu,\\mu_{\\lambda}}\\delta_{\\nu,\\mu_{\\lambda}^{\\prime}} " +"- \\delta_{\\nu,\\mu_{\\lambda}}\\delta_{\\mu,\\mu_{\\lambda}^{\\prime}})" +" = 0," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:93 +#, python-brace-format +msgid "" +"which must be satisfied for arbitrary pairs of " +":math:`(\\ell_{1}\\kappa_{1},\\dots,\\ell_{n}\\kappa_{n};\\mu_{1},\\dots,\\mu_{n};\\mu,\\nu)`." +" This is complicated since :math:`(n+1)`\\ th-order IFCs (first line) are" +" related to :math:`n`\\ th-order IFCs (second line)." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:96 +msgid "" +"For example, the constraints for rotational invariance related to " +"harmonic terms can be found as" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:98 +msgid "" +"&\\sum_{\\ell_{2}\\kappa_{2}} " +"(\\Phi_{\\mu_{1}\\nu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})r_{\\mu}(\\ell_{2}\\kappa_{2})-\\Phi_{\\mu_{1}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})r_{\\nu}(\\ell_{2}\\kappa_{2}))" +" \\notag \\\\\n" +"& \\hspace{10mm} + " +"\\Phi_{\\nu}(\\ell_{1}\\kappa_{1})\\delta_{\\mu,\\mu_{1}} - " +"\\Phi_{\\mu}(\\ell_{1}\\kappa_{1})\\delta_{\\nu,\\mu_{1}} = 0," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:104 +msgid "and" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:106 +msgid "" +"& \\sum_{\\ell_{3}\\kappa_{3}} " +"(\\Phi_{\\mu_{1}\\mu_{2}\\nu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3})" +" r_{\\mu}(\\ell_{3}\\kappa_{3}) \\notag\n" +"- " +"\\Phi_{\\mu_{1}\\mu_{2}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3})" +" r_{\\nu}(\\ell_{3}\\kappa_{3})) \\\\\n" +"& \\hspace{10mm}\n" +"+ " +"\\Phi_{\\nu\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\mu,\\mu_{1}}" +"\n" +"- " +"\\Phi_{\\mu\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\nu,\\mu_{1}}" +" \\notag \\\\\n" +"& \\hspace{10mm} + " +"\\Phi_{\\mu_{1}\\nu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\mu,\\mu_{2}}" +"\n" +"- " +"\\Phi_{\\mu_{1}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\nu,\\mu_{2}}" +" = 0." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:117 +msgid "" +"When ``NORDER = 1``, equation :eq:`constrot1` will be considered if " +"``ICONST = 2``, whereas equation :eq:`constrot2` will be neglected. To " +"further consider equation :eq:`constrot2`, please use ``ICONST = 3``, " +"though it may enforce a number of harmonic IFCs to be zero since cubic " +"terms don't exist in harmonic calculations (``NORDER = 1``)." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:123 +msgid "Estimate IFCs by linear regression" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:126 +msgid "Basic notations" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:128 +msgid "" +"From the symmetrically independent set of IFCs and the constraints " +"between them for satisfying the translational and/or rotational " +"invariance, we can construct an irreducible set of IFCs " +":math:`\\{\\Phi_{i}\\}`. Let us denote a column vector comprising the " +":math:`N` irreducible set of IFCs as :math:`\\boldsymbol{\\Phi}`. Then, " +"the Taylor expansion potential (TEP) defined by equation :eq:`U_Taylor` " +"is written as" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:130 +msgid "" +"U_{\\mathrm{TEP}} = \\boldsymbol{b}^{T}\\boldsymbol{\\Phi}.\n" +"\n" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:133 +msgid "" +"Here, :math:`\\boldsymbol{b} \\in \\mathbb{R}^{1\\times N}` is a function" +" of atomic displacements :math:`\\{u_{i}\\}` defined as " +":math:`\\boldsymbol{b} = \\partial U / \\partial \\boldsymbol{\\Phi}`. " +"The atomic forces based on the TEP is then given as" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:135 +msgid "" +"\\boldsymbol{F}_{\\mathrm{TEP}} = - \\frac{\\partial " +"U_{\\mathrm{TEP}}}{\\partial \\boldsymbol{u}} = - \\frac{\\partial " +"\\boldsymbol{b}^{T}}{\\partial \\boldsymbol{u}} \\boldsymbol{\\Phi} = A " +"\\boldsymbol{\\Phi}," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:140 +msgid "" +"where :math:`A \\in \\mathbb{R}^{3N_{s} \\times N}` with :math:`N_{s}` " +"being the number of atoms in the supercell, and " +":math:`\\boldsymbol{u}^{T} = (u_{1}^{x}, u_{1}^{y}, u_{1}^{z}, \\dots, " +"u_{N_{s}}^{x}, u_{N_{s}}^{y}, u_{N_{s}}^{z})` is the vector comprising " +":math:`3N_{s}` atomic displacements in the supercell. Note that the " +"matrix :math:`A` and force vector :math:`\\boldsymbol{F}_{\\mathrm{TEP}}`" +" depend on the atomic configuration of the supercell. To make this point " +"clearer, let us denote them as :math:`A(\\boldsymbol{u})` and " +":math:`\\boldsymbol{F}_{\\mathrm{TEP}}(\\boldsymbol{u})`." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:145 +#, python-brace-format +msgid "" +"To estimate the IFC vector :math:`\\boldsymbol{\\Phi}` by linear " +"regression, it is usually necessary to consider several different " +"displacement patterns. Let us suppose we have :math:`N_d` displacement " +"patterns and atomic forces for each pattern obtained by DFT. Then, " +"equation :eq:`force_tep` defined for each displacement pattern can be " +"combined to a single equation as" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:149 +msgid "" +"\\boldsymbol{\\mathscr{F}}_{\\mathrm{TEP}} = \\mathbb{A} " +"\\boldsymbol{\\Phi},\n" +"\n" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:152 +msgid "" +"where :math:`\\boldsymbol{\\mathscr{F}}^{T} = " +"[\\boldsymbol{F}^{T}(\\boldsymbol{u}_{1}), \\dots, " +"\\boldsymbol{F}^{T}(\\boldsymbol{u}_{N_d})]` and :math:`\\mathbb{A}^{T} =" +" [A^{T}(\\boldsymbol{u}_{1}),\\dots,A^{T}(\\boldsymbol{u}_{N_d})]`." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:157 +msgid "Ordinary least-squares" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:159 +msgid "" +"In the ordinary least-squares (``LMODEL = least-squares``), IFCs are " +"estimated by solving the following problem:" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:161 +msgid "" +"\\boldsymbol{\\Phi}_{\\mathrm{OLS}} = \\mathop{\\rm " +"argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} " +"\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - " +"\\boldsymbol{\\mathscr{F}}_{\\mathrm{TEP}} \\|^{2}_{2} = \\mathop{\\rm " +"argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} " +"\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} " +"\\boldsymbol{\\Phi} \\|^{2}_{2}." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:166 +msgid "" +"Therefore, the IFCs are determined so that the residual sum of squares " +"(RSS) is minimized. To determine all elements of " +":math:`\\boldsymbol{\\Phi}_{\\mathrm{OLS}}` uniquely, " +":math:`\\mathbb{A}^{T}\\mathbb{A}` must be full rank. When the fitting is" +" successful, **alm** reports the relative fitting error :math:`\\sigma` " +"defined by" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:169 +msgid "" +"\\sigma = \\sqrt{\\frac{\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - " +"\\mathbb{A} \\boldsymbol{\\Phi} " +"\\|^{2}_{2}}{\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}}\\|_{2}^{2}}}," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:174 +msgid "where the denominator is the square sum of the DFT forces." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:179 +msgid "Elastic-net regression" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:181 +msgid "" +"In the elastic-net optimization (``LMODEL = elastic-net``), IFCs are " +"estimated by solving the following optimization problem:" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:183 +msgid "" +"\\boldsymbol{\\Phi}_{\\mathrm{enet}} = \\mathop{\\rm " +"argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} " +"\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} " +"\\boldsymbol{\\Phi} \\|^{2}_{2} + \\alpha \\beta \\| \\boldsymbol{\\Phi}" +" \\|_{1} + \\frac{1}{2} \\alpha (1-\\beta) \\| \\boldsymbol{\\Phi} " +"\\|_{2}^{2}," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:188 +#, python-brace-format +msgid "" +"where :math:`\\alpha` is a hyperparameter that controls the trade-off " +"between the sparsity and accuracy of the model, and :math:`\\beta \\; (0 " +"< \\beta \\leq 1)` is a hyperparameter that controls the ratio of the " +":math:`L_{1}` and :math:`L_{2}` regularization terms. :math:`\\alpha` and" +" :math:`\\beta` must be given by input tags ``L1_ALPHA`` and " +"``L1_RATIO``, respectively." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:190 +msgid "" +"An optimal value of :math:`\\alpha` can be estimated, for example, by " +"cross-validation (CV). A :math:`n`\\ -fold CV can be performed by setting" +" the ``CV``-tag properly." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:193 +msgid "Adaptive LASSO [1]_" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:195 +msgid "" +"In adaptive LASSO (``LMODEL = adaptive-lasso``), IFCs are estimated by " +"solving the following optimization problem:" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:197 +msgid "" +"\\boldsymbol{\\Phi}_{\\mathrm{adalasso}} = \\mathop{\\rm " +"argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} " +"\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} " +"\\boldsymbol{\\Phi} \\|^{2}_{2} + \\alpha \\sum_i w_i |\\Phi_i| ," +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:202 +msgid "" +"where :math:`\\alpha` is a hyperparameter given by ``L1_ALPHA``, and " +":math:`w_i` is the parameter-dependent weight. In ALM, we simply use " +":math:`w_i = 1/|\\Phi_{\\mathrm{OLS},i}|` with " +":math:`\\Phi_{\\mathrm{OLS},i}` being the coefficient estimator produced " +"by an OLS fitting. Hence, in this option, the size of the training " +"dataset must be large enough to make the matrix :math:`\\mathbb{A}` " +"*overdetermined*. The code keeps running even when :math:`\\mathbb{A}` is" +" *underdetermined*. So, please be careful." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:206 +#, python-brace-format +msgid "" +"The minimum size of the training dataset necessary for making " +":math:`\\mathbb{A}` overdetermined can be roughly estimated as follows:" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:208 +msgid "" +"We assume that there are :math:`N` independent IFCs (after imposing " +"constraints, if there is any). In this case, the number of columns of " +"matrix :math:`\\mathbb{A}` becomes :math:`N`, and :math:`\\mathbb{A}` " +"becomes overdetermined when the number of independent rows of " +":math:`\\mathbb{A}` is :math:`N` or larger. If the training structures " +"are generated randomly and all atoms are displaced from their original " +"positions in each configuration, we can generate :math:`3\\times " +"N_{\\mathrm{atom}}` (:math:`N_{\\mathrm{atom}}` is the number of atoms in" +" the supercell) linearly independent rows of :math:`\\mathbb{A}` from one" +" displaced configuration , i.e., one static DFT calculation. Hence, we " +"expect that :math:`\\mathbb{A}` becomes overdetermined when" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:210 +msgid "N_d \\geq \\frac{N}{3N_{\\mathrm{atom}}}" +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:214 +msgid "" +"where :math:`N_d` is the number of displacement patterns in the training " +"dataset." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:216 +msgid "" +"In cross validation, the entire training dataset is divided into smaller " +"subsets. For each subset, the above condition should be satisfied." +msgstr "" + +#: ../../source/almdir/formalism_alm.rst:221 +msgid "" +"H\\. Zou, *The Adaptive Lasso and Its Oracle Properties*, J\\. Am\\. " +"Stat\\. Assoc\\. **101**, 1418 (2006)." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po b/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po new file mode 100644 index 00000000..3b7caf45 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po @@ -0,0 +1,1853 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/almdir/inputalm.rst:8 +msgid "ALM: Input files" +msgstr "" + +#: ../../source/almdir/inputalm.rst:13 +msgid "Format of input files" +msgstr "" + +#: ../../source/almdir/inputalm.rst:15 +msgid "Each input file should consist of entry fields. Available entry fields are" +msgstr "" + +#: ../../source/almdir/inputalm.rst:18 +msgid "" +"**&general**, **&interaction**, **&cutoff**, **&cell**, **&position**, " +"and **&optimize**." +msgstr "" + +#: ../../source/almdir/inputalm.rst:21 +msgid "" +"Each entry field starts from the key label **&field** and ends at the " +"terminate character \"/\". (This is equivalent to Fortran namelist.)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:23 +msgid "For example, &general entry field of program *alm* should be given like" +msgstr "" + +#: ../../source/almdir/inputalm.rst:33 +msgid "" +"Multiple entries can be put in a single line. Also, characters put on the" +" right of sharp (“#”) are neglected. Therefore, the above example is " +"equivalent to the following::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:39 +msgid "Each variable must be given inside the appropriate entry field." +msgstr "" + +#: ../../source/almdir/inputalm.rst:45 +msgid "List of supported input variables" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid "**&general**" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`HESSIAN `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`FC3_SHENGBTE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`FCSYM_BASIS `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`FC_ZERO_THR `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`KD `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`MAGMOM `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`MODE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NAT `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NMAXSAVE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NONCOLLINEAR `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`PERIODIC `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`PREFIX `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`PRIMCELL `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`PRINTSYM `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`STRUCTURE_FILE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`SUPERCELL `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`TOLERANCE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid "**&interaction**" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NBODY `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NORDER `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid "**&optimize**" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`CHUNKSIZE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`CONV_TOL `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`CV `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`CV_MINALPHA `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`DEBIAS_OLS `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`DFSET `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`DFSET_CV `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`ENET_DNORM `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`FC2FIX `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`FC3FIX `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`ICONST `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`L1_ALPHA `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`L1_RATIO `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`L1_SOLVER `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`LMODEL `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`MAXITER `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NDATA `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NDATA_CV `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NSTART NEND `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`NSTART_CV NEND_CV `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`PERIODIC_IMAGE_CONV`" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`ROTAXIS `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`SKIP `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`SOLUTION_PATH `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`SPARSE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`SPARSESOLVER `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`STANDARDIZE `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`STOP_CRITERION `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:1 +msgid ":ref:`USE_CHOLESKY `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:71 +msgid "Description of input variables" +msgstr "" + +#: ../../source/almdir/inputalm.rst:74 +msgid "\"&general\"-field" +msgstr "" + +#: ../../source/almdir/inputalm.rst:78 +msgid "**PREFIX**-tag : Job prefix to be used for names of output files" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Default" +msgstr "" + +#: ../../source/almdir/inputalm.rst:80 ../../source/almdir/inputalm.rst:97 +#: ../../source/almdir/inputalm.rst:106 ../../source/almdir/inputalm.rst:115 +#: ../../source/almdir/inputalm.rst:125 ../../source/almdir/inputalm.rst:336 +#: ../../source/almdir/inputalm.rst:491 ../../source/almdir/inputalm.rst:501 +#: ../../source/almdir/inputalm.rst:521 ../../source/almdir/inputalm.rst:575 +#: ../../source/almdir/inputalm.rst:585 ../../source/almdir/inputalm.rst:603 +#: ../../source/almdir/inputalm.rst:836 +msgid "None" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Type" +msgstr "" + +#: ../../source/almdir/inputalm.rst:81 ../../source/almdir/inputalm.rst:98 +#: ../../source/almdir/inputalm.rst:126 ../../source/almdir/inputalm.rst:201 +#: ../../source/almdir/inputalm.rst:478 ../../source/almdir/inputalm.rst:492 +#: ../../source/almdir/inputalm.rst:576 ../../source/almdir/inputalm.rst:586 +#: ../../source/almdir/inputalm.rst:604 ../../source/almdir/inputalm.rst:654 +#: ../../source/almdir/inputalm.rst:767 ../../source/almdir/inputalm.rst:827 +msgid "String" +msgstr "" + +#: ../../source/almdir/inputalm.rst:87 +msgid "**MODE**-tag = optimize | suggest" +msgstr "" + +#: ../../source/almdir/inputalm.rst:90 +msgid "optimize (:red:`>= 1.1.0`)" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Estimate harmonic and anharmonic IFCs." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "This mode requires an appropriate &optimize field." +msgstr "" + +#: ../../source/almdir/inputalm.rst:93 +msgid "suggest" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Suggests the displacement patterns necessary" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "to estimate harmonic and anharmonic IFCs." +msgstr "" + +#: ../../source/almdir/inputalm.rst:104 +msgid "**NAT**-tag : Number of atoms in the supercell" +msgstr "" + +#: ../../source/almdir/inputalm.rst:107 ../../source/almdir/inputalm.rst:186 +#: ../../source/almdir/inputalm.rst:235 ../../source/almdir/inputalm.rst:267 +#: ../../source/almdir/inputalm.rst:282 ../../source/almdir/inputalm.rst:311 +#: ../../source/almdir/inputalm.rst:337 ../../source/almdir/inputalm.rst:502 +#: ../../source/almdir/inputalm.rst:512 ../../source/almdir/inputalm.rst:547 +#: ../../source/almdir/inputalm.rst:566 ../../source/almdir/inputalm.rst:624 +#: ../../source/almdir/inputalm.rst:679 ../../source/almdir/inputalm.rst:704 +#: ../../source/almdir/inputalm.rst:726 ../../source/almdir/inputalm.rst:816 +#: ../../source/almdir/inputalm.rst:837 ../../source/almdir/inputalm.rst:847 +#: ../../source/almdir/inputalm.rst:878 ../../source/almdir/inputalm.rst:906 +#: ../../source/almdir/inputalm.rst:924 ../../source/almdir/inputalm.rst:935 +msgid "Integer" +msgstr "" + +#: ../../source/almdir/inputalm.rst:113 +msgid "**KD**-tag : List of atomic species" +msgstr "" + +#: ../../source/almdir/inputalm.rst:116 +msgid "Array of strings" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Example" +msgstr "" + +#: ../../source/almdir/inputalm.rst:117 +msgid "In the case of GaAs, it should be ``KD = Ga As``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:123 +msgid "**STRUCTURE_FILE**-tag : File containing the input structure" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Description" +msgstr "" + +#: ../../source/almdir/inputalm.rst:127 +msgid "" +"When this tag is given, *alm* reads the lattice vectors, atomic species, " +"and atomic coordinates from the specified file in the VASP POSCAR format." +" In this case, the ``&cell`` and ``&position`` fields are ignored, and " +"``NAT`` and ``KD`` are inferred from the structure file." +msgstr "" + +#: ../../source/almdir/inputalm.rst:129 +msgid "" +"The POSCAR file may use direct or Cartesian coordinates. A ``Selective " +"dynamics`` line is accepted, but the selective-dynamics flags themselves " +"are ignored." +msgstr "" + +#: ../../source/almdir/inputalm.rst:135 +msgid "" +"**SUPERCELL**-tag : Transformation matrix from the input cell to the " +"supercell" +msgstr "" + +#: ../../source/almdir/inputalm.rst:137 ../../source/almdir/inputalm.rst:154 +#: ../../source/almdir/inputalm.rst:182 ../../source/almdir/inputalm.rst:252 +#: ../../source/almdir/inputalm.rst:278 ../../source/almdir/inputalm.rst:307 +#: ../../source/almdir/inputalm.rst:533 ../../source/almdir/inputalm.rst:558 +#: ../../source/almdir/inputalm.rst:565 ../../source/almdir/inputalm.rst:620 +#: ../../source/almdir/inputalm.rst:675 ../../source/almdir/inputalm.rst:873 +#: ../../source/almdir/inputalm.rst:877 ../../source/almdir/inputalm.rst:902 +#: ../../source/almdir/inputalm.rst:917 +msgid "1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:138 +msgid "Integer matrix" +msgstr "" + +#: ../../source/almdir/inputalm.rst:139 +msgid "" +"This tag specifies the target supercell as :math:`(\\boldsymbol{a}_{s}, " +"\\boldsymbol{b}_{s}, \\boldsymbol{c}_{s})^{T} = M " +"(\\boldsymbol{a}_{\\mathrm{in}}, \\boldsymbol{b}_{\\mathrm{in}}, " +"\\boldsymbol{c}_{\\mathrm{in}})^{T}`. If the input structure is already " +"the supercell used for the force calculations, keep the default value." +msgstr "" + +#: ../../source/almdir/inputalm.rst:144 +msgid "" +"The matrix can be written as one, three, or nine entries. One entry ``n``" +" means ``n n n``; three entries ``n1 n2 n3`` mean a diagonal matrix; nine" +" entries give the full matrix in row-major order. The determinant must be" +" a nonzero integer." +msgstr "" + +#: ../../source/almdir/inputalm.rst:146 +msgid "" +"``SUPERCELL = 2 2 2`` creates a 2x2x2 supercell from the input cell. " +"``SUPERCELL = 2 0 0 0 2 0 0 0 1`` creates a 2x2x1 supercell." +msgstr "" + +#: ../../source/almdir/inputalm.rst:152 +msgid "" +"**PRIMCELL**-tag : Transformation matrix from the input cell to the " +"primitive cell" +msgstr "" + +#: ../../source/almdir/inputalm.rst:155 +msgid "Matrix or ``Auto``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:156 +msgid "" +"This tag specifies the primitive cell as :math:`(\\boldsymbol{a}_{p}, " +"\\boldsymbol{b}_{p}, \\boldsymbol{c}_{p})^{T} = M " +"(\\boldsymbol{a}_{\\mathrm{in}}, \\boldsymbol{b}_{\\mathrm{in}}, " +"\\boldsymbol{c}_{\\mathrm{in}})^{T}`. The matrix can be written as one, " +"three, or nine entries, using the same convention as ``SUPERCELL``. " +"Fractional entries such as ``1/2`` are accepted. The determinant of the " +"inverse matrix must be a nonzero integer." +msgstr "" + +#: ../../source/almdir/inputalm.rst:161 +msgid "" +"``PRIMCELL = Auto`` uses spglib to detect the primitive cell from the " +"input structure. This is useful when the input structure is a " +"conventional cell or a supercell and the primitive-cell transformation is" +" not obvious." +msgstr "" + +#: ../../source/almdir/inputalm.rst:163 +msgid "" +"``PRIMCELL = 1/2 0 0 0 1/2 0 0 0 1/2`` defines a primitive cell whose " +"lattice vectors are one half of the corresponding input-cell lattice " +"vectors." +msgstr "" + +#: ../../source/almdir/inputalm.rst:169 +msgid "TOLERANCE-tag : Tolerance for finding symmetry operations" +msgstr "" + +#: ../../source/almdir/inputalm.rst:171 +msgid "1.0e-3" +msgstr "" + +#: ../../source/almdir/inputalm.rst:172 ../../source/almdir/inputalm.rst:320 +#: ../../source/almdir/inputalm.rst:736 ../../source/almdir/inputalm.rst:751 +#: ../../source/almdir/inputalm.rst:785 ../../source/almdir/inputalm.rst:889 +msgid "Double" +msgstr "" + +#: ../../source/almdir/inputalm.rst:178 +msgid "PRINTSYM-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:181 ../../source/almdir/inputalm.rst:185 +#: ../../source/almdir/inputalm.rst:234 ../../source/almdir/inputalm.rst:249 +#: ../../source/almdir/inputalm.rst:277 ../../source/almdir/inputalm.rst:281 +#: ../../source/almdir/inputalm.rst:306 ../../source/almdir/inputalm.rst:310 +#: ../../source/almdir/inputalm.rst:532 ../../source/almdir/inputalm.rst:557 +#: ../../source/almdir/inputalm.rst:619 ../../source/almdir/inputalm.rst:623 +#: ../../source/almdir/inputalm.rst:674 ../../source/almdir/inputalm.rst:678 +#: ../../source/almdir/inputalm.rst:795 ../../source/almdir/inputalm.rst:815 +#: ../../source/almdir/inputalm.rst:872 ../../source/almdir/inputalm.rst:901 +#: ../../source/almdir/inputalm.rst:905 ../../source/almdir/inputalm.rst:916 +#: ../../source/almdir/inputalm.rst:923 +msgid "0" +msgstr "" + +#: ../../source/almdir/inputalm.rst:181 +msgid "Symmetry operations won’t be saved in “SYMM_INFO”" +msgstr "" + +#: ../../source/almdir/inputalm.rst:182 +msgid "Symmetry operations will be saved in “SYMM_INFO”" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "type" +msgstr "" + +#: ../../source/almdir/inputalm.rst:192 +msgid "FCSYM_BASIS-tag = Cartesian | Lattice" +msgstr "" + +#: ../../source/almdir/inputalm.rst:195 +msgid "Cartesian, C" +msgstr "" + +#: ../../source/almdir/inputalm.rst:195 +msgid "Symmetry reduction of force constant is performed in the Cartesian basis" +msgstr "" + +#: ../../source/almdir/inputalm.rst:197 +msgid "Lattice, L" +msgstr "" + +#: ../../source/almdir/inputalm.rst:197 +#, python-brace-format +msgid "" +"Symmetry reduction of force constant is performed in the " +":math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, \\boldsymbol{a}_3` basis" +msgstr "" + +#: ../../source/almdir/inputalm.rst:200 +msgid "Lattice" +msgstr "" + +#: ../../source/almdir/inputalm.rst:202 +msgid "" +"The calculation results should not depend on the choice of " +"``FCSYM_BASIS`` when ``LMODEL = ols``. For other regression methods " +"(enet, adaptive LASSO), an optimal value of the ``L1_ALPHA`` changes when" +" you change the ``FCSYM_BASIS`` option." +msgstr "" + +#: ../../source/almdir/inputalm.rst:204 +msgid "" +"In some cases, ``FCSYM_BASIS = Lattice`` is more stable and efficient. In" +" particular, we recommend setting ``FCSYM_BASIS = Lattice`` for hexagonal" +" systems. If a calculation with ``FCSYM_BASIS = Lattice`` is slow, please" +" switch to ``FCSYM_BASIS = Cartesian``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:206 +msgid "" +"For more details about the symmetry reduction of force constants, please " +"see :ref:`here `." +msgstr "" + +#: ../../source/almdir/inputalm.rst:210 +#, python-brace-format +msgid "" +"When ``FCSYM_BASIS = Lattice``, the basis of force constants saved in " +"``PREFIX``.fcs becomes the :math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, " +"\\boldsymbol{a}_3` basis. Hence, to compare the values of force constants" +" saved in ``PREFIX``.fcs, you will have to change their basis to the " +"Cartesian basis manually. The basis of force constants saved in " +"``PREFIX``.xml is Cartesian irrespective of the ``FCSYM_BASIS`` value." +msgstr "" + +#: ../../source/almdir/inputalm.rst:212 +msgid "" +"Also, imposing the constraints for rotational invariance with " +"``FCSYM_BASIS = Lattice`` is not supported. Therefore, if you want to " +"apply the constraints for rotational invariance, please use ``FCSYM_BASIS" +" = Cartesian``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:218 +msgid "MAGMOM-tag : List of magnetic moments" +msgstr "" + +#: ../../source/almdir/inputalm.rst:220 +msgid "" +"0 ... 0 (``NAT`` entries when ``NONCOLLINEAR = 0``, 3x\\ ``NAT`` entries " +"when ``NONCOLLINEAR = 1``.)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:221 +msgid "Array of double" +msgstr "" + +#: ../../source/almdir/inputalm.rst:222 +msgid "" +"When a supercell containts 64 atoms and the local magnetic moments of the" +" first 32 atoms are up and those of the last 32 atoms are down, please " +"set the ``MAGMOM`` tag as ``MAGMOM = 32*1 32*-1``. The wildcard (``*``) " +"is available when ``NONCOLLINEAR = 0``. For the noncollinear case " +"(``NONCOLLINEAR = 1``), the wildcard is not supported. So, please give " +"the magnetic moment explicitly as ``MAGMOM = 0 0 1 0 0 1 0 0 1 ... 0 0 -1" +" 0 0 -1 ...`` (3\\ :math:`\\times`\\ ``NAT`` entries in *one line*)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:226 +msgid "" +"``MAGMOM`` information is used only for generating space group " +"operations. So, the values of the magnetic moment are somewhat arbitrary." +" For the 4\\ :math:`\\times` 4\\ :math:`\\times` 4 supercell of " +"ferromagnetic bcc Fe (64 atoms), for instance, ``MAGMOM = 64*1`` and " +"``MAGMOM = 64*2`` give the same results. By contrast, ``MAGMOM = 32*1 " +"32*2`` of course gives a different result because it breaks the symmetry " +"of the original lattice." +msgstr "" + +#: ../../source/almdir/inputalm.rst:232 +msgid "NONCOLLINEAR-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:236 +msgid "" +"When ``NONCOLLINEAR = 1``, the code accepts a noncollinear magnetic " +"structure as an input to the ``MAGMOM`` tag and uses it for generating " +"space group operations. The spin quantization axis is fixed to the " +"(0,0,1) direction of the Cartesian axis." +msgstr "" + +#: ../../source/almdir/inputalm.rst:240 +msgid "Still experimental. Please use with care." +msgstr "" + +#: ../../source/almdir/inputalm.rst:246 +msgid "PERIODIC-tag = PERIODIC[1], PERIODIC[2], PERIODIC[3]" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Do not consider periodic boundary conditions when" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "searching for interacting atoms." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Consider periodic boundary conditions when" +msgstr "" + +#: ../../source/almdir/inputalm.rst:256 +msgid "1 1 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:257 ../../source/almdir/inputalm.rst:348 +msgid "Array of integers" +msgstr "" + +#: ../../source/almdir/inputalm.rst:258 +#, python-brace-format +msgid "" +"This tag is useful for generating interacting atoms in low dimensional " +"systems. When ``PERIODIC[i]`` is zero, periodic boundary condition is " +"turned off along the direction of the lattice vector " +":math:`\\boldsymbol{a}_{i}`." +msgstr "" + +#: ../../source/almdir/inputalm.rst:264 +msgid "" +"NMAXSAVE-tag : The maximum order of anharmonic force constants printed " +"out in ``PREFIX``.xml" +msgstr "" + +#: ../../source/almdir/inputalm.rst:266 +msgid "min(5, ``NORDER``)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:268 +msgid "" +"If your model includes anharmonic terms up to the sixth-order (``NORDER =" +" 5``), but you want to avoid printing out the fifth-order and sixth-order" +" IFCs in ``PREFIX``.xml, please set ``NMAXSAVE = 3``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:274 +msgid "HESSIAN-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:277 +msgid "Do not save the Hessian matrix" +msgstr "" + +#: ../../source/almdir/inputalm.rst:278 +msgid "Save the entire Hessian matrix of the supercell as PREFIX.hessian." +msgstr "" + +#: ../../source/almdir/inputalm.rst:303 +msgid "FC3_SHENGBTE-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Do not save the third-order force constants for ShengBTE code" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"Save the third-order force constants for the ShengBTE code in " +"PREFIX.FORCE_CONSTANT_3RD." +msgstr "" + +#: ../../source/almdir/inputalm.rst:317 +msgid "" +"FC_ZERO_THR-tag : Threshold value used when trimming force constants when" +" creating PREFIX.xml" +msgstr "" + +#: ../../source/almdir/inputalm.rst:319 +msgid "1.0e-12" +msgstr "" + +#: ../../source/almdir/inputalm.rst:321 +msgid "" +"``FC_ZERO_THR`` defines the threshold of force constants to be saved in " +"an XML file. If the absolute value of a force constant is smaller than " +"``FC_ZERO_THR``, it will NOT be printed out." +msgstr "" + +#: ../../source/almdir/inputalm.rst:324 +msgid "" +"If the harmonic force constants are calculated using a model potential " +"(e.g., classical FF) where the interaction becomes zero beyond a certain " +"cutoff radius, the default value of ``FC_ZERO_THR`` may raise a warning " +"when creating a renormalized harmonic force constant file using " +"``tools/dfc2``. This issue may be resolved by using a smaller " +"``FC_ZERO_THR``, say ``FC_ZERO_THR = 1.0e-15``. The force constants that " +"become exactly zero due to symmetry and acoustic sum rule constraints " +"will not be printed even when setting ``FC_ZERO_THR = 0``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:329 +msgid "\"&interaction\"-field" +msgstr "" + +#: ../../source/almdir/inputalm.rst:334 +msgid "" +"**NORDER**-tag : The order of force constants to be calculated. " +"Anharmonic terms up to :math:`(m+1)`\\ th order will be considered with " +"``NORDER`` = :math:`m`." +msgstr "" + +#: ../../source/almdir/inputalm.rst:338 +msgid "" +"``NORDER = 1`` to calculate harmonic terms only, ``NORDER = 2`` to " +"include cubic terms as well, and so on." +msgstr "" + +#: ../../source/almdir/inputalm.rst:345 +msgid "" +"NBODY-tag : Entry for excluding multiple-body interactions from " +"anharmonic force constants" +msgstr "" + +#: ../../source/almdir/inputalm.rst:347 +msgid "``NBODY`` = [2, 3, 4, ..., ``NORDER`` + 1]" +msgstr "" + +#: ../../source/almdir/inputalm.rst:349 +msgid "" +"This tag may be useful for excluding multi-body clusters which are " +"supposedly less important. For example, a set of fourth-order IFCs " +":math:`\\{\\Phi_{ijkl}\\}`, where :math:`i, j, k`, and :math:`l` label " +"atoms in the supercell, can be categorized into four different subsets; " +"**on-site**, **two-body**, **three-body**, and **four-body** terms. " +"Neglecting the Cartesian coordinates of IFCs for simplicity, each subset " +"contains the IFC elements shown as follows:" +msgstr "" + +#: ../../source/almdir/inputalm.rst:352 +msgid "on-site" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid ":math:`\\{\\Phi_{iiii}\\}`" +msgstr "" + +#: ../../source/almdir/inputalm.rst:353 +msgid "two-body" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid ":math:`\\{\\Phi_{iijj}\\}`, :math:`\\{\\Phi_{iiij}\\}` (:math:`i\\neq j`)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:354 +msgid "three-body" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid ":math:`\\{\\Phi_{iijk}\\}` (:math:`i\\neq j, i\\neq k, j \\neq k`)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:355 +msgid "four-body" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid ":math:`\\{\\Phi_{ijkl}\\}` (all subscripts are different from each other)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:358 +msgid "" +"Since the four-body clusters are expected to be less important than the " +"three-body and less-body clusters, you may want to exclude the four-body " +"terms from the Taylor expansion potential because the number of such " +"terms is huge. This can be done by setting the ``NBODY`` tag as ``NBODY =" +" 2 3 3`` together with ``NORDER = 3``." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "More examples" +msgstr "" + +#: ../../source/almdir/inputalm.rst:360 +msgid "" +"``NORDER = 2; NBODY = 2 2`` includes harmonic and cubic IFCs but excludes" +" three-body clusters from the cubic terms." +msgstr "" + +#: ../../source/almdir/inputalm.rst:362 +msgid "" +"``NORDER = 5; NBODY = 2 3 3 2 2`` includes anharmonic terms up to the " +"sixth-order, where the four-body clusters are excluded from the fourth-" +"order IFCs, and the multi (:math:`\\geq 3`)-body clusters are excluded " +"from the fifth- and sixth-order IFCs." +msgstr "" + +#: ../../source/almdir/inputalm.rst:367 +msgid "\"&cutoff\"-field" +msgstr "" + +#: ../../source/almdir/inputalm.rst:369 +msgid "" +"In this entry field, one needs to specify cutoff radii of interaction for" +" each order in units of bohr. In the current implementation, cutoff radii" +" should be defined for every possible pair of atomic elements. For " +"example, the cutoff entry for a harmonic calculation (``NORDER = 1``) of " +"Si should be like ::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:378 +#, python-brace-format +msgid "" +"This means that the cutoff radius of 10 :math:`a_{0}` is used for " +"harmonic Si-Si terms. Please note that the first column should be two " +"character strings, which are contained in the ``KD``-tag, connected by a " +"hyphen (’-’)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:382 +msgid "" +"When one wants to consider cubic terms (``NORDER = 2``), please specify " +"the cutoff radius for cubic terms in the third column as the following::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:389 +msgid "" +"Instead of giving specific cutoff radii, one can write \"None\" as " +"follows::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:395 +msgid "" +"which means that all possible harmonic terms between Si-Si atoms will be " +"included." +msgstr "" + +#: ../../source/almdir/inputalm.rst:399 +msgid "" +"Setting 'None' for anharmonic terms can greatly increase the number of " +"parameters and thereby increase the computational cost." +msgstr "" + +#: ../../source/almdir/inputalm.rst:401 +msgid "" +"When there are more than two atomic elements, please specify the cutoff " +"radii between every possible pair of atomic elements. In the case of MgO," +" the cutoff entry should be like ::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:410 +msgid "which can equivalently be written by using the wild card (’*’) as ::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:420 +msgid "" +"Cutoff radii specified by an earlier entry are overwritten by a new entry" +" that comes later." +msgstr "" + +#: ../../source/almdir/inputalm.rst:422 +msgid "" +"Once the cutoff radii are properly given, harmonic force constants " +":math:`\\Phi_{i,j}^{\\mu,\\nu}` satisfying :math:`r_{ij} \\le " +"r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[j]}` will be searched." +msgstr "" + +#: ../../source/almdir/inputalm.rst:425 +msgid "" +"In the case of cubic terms, force constants " +":math:`\\Phi_{ijk}^{\\mu\\nu\\lambda}` satisfying :math:`r_{ij} \\le " +"r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[j]}`, :math:`r_{ik} \\le " +"r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[k]}`, and :math:`r_{jk} \\le " +"r_{c}^{\\mathrm{KD}[j]-\\mathrm{KD}[k]}` will be searched and determined " +"by fitting." +msgstr "" + +#: ../../source/almdir/inputalm.rst:431 +msgid "\"&cell\"-field" +msgstr "" + +#: ../../source/almdir/inputalm.rst:433 +msgid "" +"Please give the cell parameters in this entry in units of bohr as the " +"following::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:442 +#, python-brace-format +msgid "" +"The cell parameters are then given by :math:`\\vec{a}_{1} = a \\times " +"(a_{11}, a_{12}, a_{13})`, :math:`\\vec{a}_{2} = a \\times (a_{21}, " +"a_{22}, a_{23})`, and :math:`\\vec{a}_{3} = a \\times (a_{31}, a_{32}, " +"a_{33})`." +msgstr "" + +#: ../../source/almdir/inputalm.rst:448 +msgid "\"&position\"-field" +msgstr "" + +#: ../../source/almdir/inputalm.rst:450 +msgid "" +"In this field, one needs to specify the atomic element and fractional " +"coordinate of atoms in the supercell. Each line should be ::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:456 +msgid "" +"where `ikd` is an integer specifying the atomic element in the order of " +"the ``KD`` tag and `xf[i]` is the fractional coordinate of an atom. There" +" should be ``NAT`` such lines in the &position entry field." +msgstr "" + +#: ../../source/almdir/inputalm.rst:463 +msgid "\"&optimize\"-field" +msgstr "" + +#: ../../source/almdir/inputalm.rst:465 +msgid "This field is necessary when ``MODE = optimize``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:469 +msgid "" +"LMODEL-tag : Choice of the linear model used for estimating force " +"constants" +msgstr "" + +#: ../../source/almdir/inputalm.rst:472 +msgid "\"least-squares\", \"LS\", \"OLS\", 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:472 +msgid "Ordinary least square" +msgstr "" + +#: ../../source/almdir/inputalm.rst:473 +msgid "\"elastic-net\", \"enet\", 2" +msgstr "" + +#: ../../source/almdir/inputalm.rst:473 +msgid "Elastic net" +msgstr "" + +#: ../../source/almdir/inputalm.rst:474 +msgid "\"adaptive-lasso\", 3" +msgstr "" + +#: ../../source/almdir/inputalm.rst:474 +msgid "Adaptive LASSO" +msgstr "" + +#: ../../source/almdir/inputalm.rst:477 +msgid "least-squares" +msgstr "" + +#: ../../source/almdir/inputalm.rst:479 +msgid "" +"When ``LMODEL = ols``, the force constants are estimated from the " +"displacement-force datasets via the ordinary least-squares (OLS), which " +"is usually sufficient to calculate harmonic and third-order force " +"constants." +msgstr "" + +#: ../../source/almdir/inputalm.rst:481 +msgid "" +"The elastic net (``LMODEL = enet``) or adaptive LASSO (``LMODEL = " +"adaptive-lasso``) are useful for calculating fourth-order (and higher-" +"order) force constants. When the elastic net or adaptive LASSO is " +"selected, the users have to set the following related tags: ``CV``, " +"``L1_RATIO``, ``L1_ALPHA``, ``CV_MAXALPHA``, ``CV_MINALPHA``, " +"``CV_NALPHA``, ``STANDARDIZE``, ``ENET_DNORM``, ``MAXITER``, " +"``CONV_TOL``, ``NWRITE``, ``SOLUTION_PATH``, ``DEBIAS_OLS``, " +"``STOP_CRITERION``. Please note that ``STANDARDIZE`` will be effective " +"only for the elastic net." +msgstr "" + +#: ../../source/almdir/inputalm.rst:487 +msgid "" +"**DFSET**-tag: File name containing displacement-force datasets for " +"training" +msgstr "" + +#: ../../source/almdir/inputalm.rst:493 +msgid "The format of ``DFSET`` can be found :ref:`here `" +msgstr "" + +#: ../../source/almdir/inputalm.rst:499 +msgid "NDATA-tag : Number of displacement-force data sets" +msgstr "" + +#: ../../source/almdir/inputalm.rst:503 +msgid "" +"If ``NDATA`` is not given, the code reads all lines of ``DFSET`` " +"(excluding comment lines) and estimates ``NDATA`` by dividing the line " +"number by ``NAT``. If the number of lines is not divisible by ``NAT``, an" +" error is raised. ``DFSET`` should contain at least " +"``NDATA``:math:`\\times` ``NAT`` lines." +msgstr "" + +#: ../../source/almdir/inputalm.rst:509 +msgid "NSTART, NEND-tags : Specifies the range of data to be used for training" +msgstr "" + +#: ../../source/almdir/inputalm.rst:511 +msgid "``NSTART = 1``, ``NEND = NDATA``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:513 +msgid "" +"To use the data in the range of [20:30] out of 50 entries, the tags " +"should be ``NSTART = 20`` and ``NEND = 30``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:519 +msgid "SKIP-tag : Specifies the range of data to be skipped for training" +msgstr "" + +#: ../../source/almdir/inputalm.rst:522 +msgid "Two integers connected by a hyphen" +msgstr "" + +#: ../../source/almdir/inputalm.rst:523 +msgid "" +"``SKIP`` =\\ :math:`i`-:math:`j` skips the data in the range of " +"[:math:`i`:\\ :math:`j`]. The :math:`i` and :math:`j` must satisfy " +":math:`1\\leq i \\leq j \\leq` ``NDATA``. This option may be useful when" +" doing cross-validation manually (``CV=-1``)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:529 +msgid "ICONST-tag = 0 | 1 | 2 | 3 | 4 | 11" +msgstr "" + +#: ../../source/almdir/inputalm.rst:532 +msgid "No constraints" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Constraint for translational invariance is imposed between IFCs." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Available only when ``LMODEL = ols``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:535 ../../source/almdir/inputalm.rst:546 +msgid "11" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"Same as ``ICONST = 1`` but the constraint is imposed *algebraically* " +"rather than numerically." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Select this option when ``LMODEL = enet``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:537 +msgid "2" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"In addition to ``ICONST = 1``, constraints for rotational invariance will" +" be" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"imposed up to (``NORDER`` + 1)th order. Available only when ``LMODEL = " +"ols``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:539 +msgid "3" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"In addition to ``ICONST = 2``, constraints for rotational invariance " +"between (``NORDER`` + 1)th order" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "and (``NORDER`` + 2)th order, which are zero, will be considered." +msgstr "" + +#: ../../source/almdir/inputalm.rst:542 +msgid "4" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"In addition to ``ICONST = 2``, constraints for the Huang invariance will " +"be imposed." +msgstr "" + +#: ../../source/almdir/inputalm.rst:548 +msgid "See :ref:`this page` for the numerical formulae." +msgstr "" + +#: ../../source/almdir/inputalm.rst:554 +msgid "PERIODIC_IMAGE_CONV-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:557 +msgid "" +"Impose the constraints on IFCs (acoustic sum rule) in the considering " +"supercell." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Consider the periodic images when generating the constraints." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "The resultant IFCs simultaneously satisfy the permutation symmetry, ASR," +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "and the space group symmetry in the infinite space." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"For more details, please see Appendix D of the `original paper " +"`_." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"(Note that we use the term \"mirror image\" instead of \"periodic image\"" +" in the paper.)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:573 +msgid "" +"ROTAXIS-tag : Rotation axis used to estimate constraints for rotational " +"invariance. This entry is necessary when ``ICONST = 2, 3, 4``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:577 +msgid "" +"When one wants to consider the rotational invariance around the " +":math:`x`\\ -axis, one should give ``ROTAXIS = x``. If one needs " +"additional constraints for the rotation around the :math:`y`\\ -axis, " +"``ROTAXIS`` should be ``ROTAXIS = xy``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:583 +msgid "FC2FIX-tag : File to which the harmonic terms are fixed upon training" +msgstr "" + +#: ../../source/almdir/inputalm.rst:587 +msgid "" +"When the ``FC2FIX``-tag is given, harmonic force constants are fixed to " +"the values stored in the ``FC2FIX`` file. This may be useful for " +"optimizing cubic and higher-order terms without changing the harmonic " +"terms. Please make sure that the number of harmonic terms in the new " +"computational condition is the same as that in the ``FC2FIX`` file." +msgstr "" + +#: ../../source/almdir/inputalm.rst:591 +msgid "" +"``FC2XML`` is a deprecated alias of ``FC2FIX`` kept for backward " +"compatibility. It will be removed in a future release, so please use " +"``FC2FIX`` instead." +msgstr "" + +#: ../../source/almdir/inputalm.rst:595 +msgid "" +"The ``FCSYM_BASIS`` option must be the same as the one used when creating" +" the reference harmonic force constant file (``FC2FIX``). The code raises" +" an error when they are inconsistent." +msgstr "" + +#: ../../source/almdir/inputalm.rst:601 +msgid "FC3FIX-tag : File to which the cubic terms are fixed upon training" +msgstr "" + +#: ../../source/almdir/inputalm.rst:605 +msgid "" +"Same as the ``FC2FIX``-tag, but ``FC3FIX`` is used to fix cubic force " +"constants. (``FC3XML`` is a deprecated alias of ``FC3FIX``.)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:609 +msgid "" +"The ``FCSYM_BASIS`` option must be the same as the one used when creating" +" the reference cubic force constant file (``FC3FIX``). The code raises an" +" error when they are inconsistent." +msgstr "" + +#: ../../source/almdir/inputalm.rst:616 +msgid "SPARSE-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:619 ../../source/almdir/inputalm.rst:674 +msgid "Use a direct solver (SVD or QRD) to estimate force constants" +msgstr "" + +#: ../../source/almdir/inputalm.rst:620 +msgid "Use a sparse solver to estimate force constants" +msgstr "" + +#: ../../source/almdir/inputalm.rst:625 +msgid "" +"When you want to calculate force constants of a large system and generate" +" training datasets by displacing only a few atoms from equilibrium " +"positions, the resulting sensing matrix becomes large but sparse. For " +"such matrices, a sparse solver is expected to be more efficient than SVD " +"or QRD in terms of both memory usage and computational time. Effective " +"when ``LMODEL = ols``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:627 +msgid "" +"**When to use:** prefer ``SPARSE = 1`` for large systems whose sensing " +"matrix is genuinely sparse (only a handful of atoms displaced per " +"configuration). For small or dense problems the default direct solvers " +"(``SPARSE = 0``) are usually faster, and the sparse factorization can " +"even use more memory because of fill-in. When the sensing matrix is dense" +" but large, consider :ref:`USE_CHOLESKY ` instead." +msgstr "" + +#: ../../source/almdir/inputalm.rst:631 +msgid "" +"The sparse path has two different solver routes. With algebraic " +"constraints (``ICONST >= 10``; the default is ``ICONST = 11``), the " +"reduced sparse least-squares problem is solved by the ``SPARSESOLVER`` " +"selected below. With constraints imposed numerically (``ICONST = 1, 2, 3," +" 4``), the sparse path instead assembles the symmetric-indefinite KKT " +"system. The merged constraint matrix is first reduced to full row rank by" +" a rank-revealing QR (essential: a rank-deficient constraint matrix makes" +" the KKT singular and the fitted IFCs violate the acoustic-sum-rule / " +"rotational invariance). The KKT solver is then chosen by build: Intel MKL" +" **PARDISO** (``-DUSE_MKL_BACKEND=yes``) or Apple **Accelerate** " +"(``-DUSE_ACCEL_BACKEND=yes``) use a symmetric-indefinite ``LDLT``; " +"**SuiteSparse** (``-DUSE_SUITESPARSE_BACKEND=yes``) adds the " +"multithreaded **SuiteSparseQR** fallback; otherwise Eigen's serial " +"``SparseLU`` and ``SparseQR`` fallbacks are used. See :ref:`Optional " +"linear-algebra backends ` on the installation page." +msgstr "" + +#: ../../source/almdir/inputalm.rst:651 +msgid "SPARSESOLVER-tag : Type of the sparse solver to use" +msgstr "" + +#: ../../source/almdir/inputalm.rst:653 +msgid "SimplicialLDLT" +msgstr "" + +#: ../../source/almdir/inputalm.rst:655 +msgid "" +"Selects the sparse solver used for the unconstrained or algebraically " +"constrained sparse OLS fit (``LMODEL = ols``, ``SPARSE = 1``, and " +"``ICONST >= 10``). Available options are `SimplicialLDLT` (sparse " +"Cholesky on the normal matrix, direct), `SparseQR` (direct sparse QR), " +"and the iterative Krylov solvers `ConjugateGradient`, " +"`LeastSquaresConjugateGradient`, and `BiCGSTAB`. When an iterative solver" +" is selected, the stopping criterion is controlled by the ``CONV_TOL`` " +"and ``MAXITER`` tags. As a rule of thumb, use `SimplicialLDLT` (the " +"default) for well-conditioned problems, `SparseQR` when the direct " +"factorization fails or the matrix is poorly conditioned, and the " +"iterative solvers when even the sparse factorization is too large to " +"store." +msgstr "" + +#: ../../source/almdir/inputalm.rst:657 +#, python-brace-format +msgid "" +"Two additional high-performance solvers are available when ALM is built " +"with the SuiteSparse backend (``-DUSE_SUITESPARSE_BACKEND=yes``; see " +":ref:`Optional linear-algebra backends `): " +"`SuiteSparseQR`, a multithreaded rank-revealing multifrontal sparse QR " +"that factorizes the rectangular sensing matrix directly (a faster, " +"parallel alternative to `SparseQR` for large or ill-conditioned " +"problems), and `CHOLMOD`, a supernodal sparse Cholesky on the normal " +"matrix :math:`A^{\\mathsf T}A` (a faster alternative to `SimplicialLDLT` " +"for well-conditioned problems). Selecting either of these without " +"building the SuiteSparse backend stops with an error." +msgstr "" + +#: ../../source/almdir/inputalm.rst:659 +#, python-brace-format +msgid "" +"With numerically imposed constraints (``ICONST = 1, 2, 3, 4``), most " +"values of ``SPARSESOLVER`` do **not** select the KKT direct solver. The " +"code first tries the KKT backend compiled into the executable " +"(MKL/PARDISO or Apple/Accelerate LDLT), then SuiteSparseQR if the " +"SuiteSparse backend is enabled, then Eigen's built-in sparse fallbacks. " +"`MINRES` is the special exception (experimental): selecting " +"``SPARSESOLVER = MINRES`` chooses an iterative solver for this KKT path. " +"It never forms the dense factor used by direct solvers, so it can be the " +"memory-feasible choice when direct KKT factorizations exhaust memory " +"because the constraint matrix has dense rows (the rotational-invariance " +"constraints of ``ICONST = 2, 3``). It is preconditioned by a block-" +"diagonal SPD preconditioner (Jacobi on :math:`A^{\\mathsf T}A` plus the " +"dense constraint Schur complement); ``CONV_TOL`` and ``MAXITER`` control " +"the stopping criterion. After the solve it checks the *true* KKT residual" +" and ``\\|C x - d\\|`` and **aborts** if they are not met, rather than " +"returning a solution that would violate the sum rules. On badly-scaled or" +" extremely ill-conditioned KKT systems the simple block-diagonal " +"preconditioner may be insufficient and `MINRES` will report non-" +"convergence -- in that case raise ``MAXITER`` / loosen ``CONV_TOL``, or " +"use a direct LDLT backend on a reduced problem." +msgstr "" + +#: ../../source/almdir/inputalm.rst:661 +#, python-brace-format +msgid "" +"``SPARSESOLVER`` is ignored by ``USE_CHOLESKY = 1``. In that mode the " +"code forms :math:`A^{\\mathsf T}A` directly and uses a sparse Cholesky " +"factorization (`CHOLMOD` when the SuiteSparse backend is available, " +"otherwise `SimplicialLDLT`)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:665 +msgid "" +"Eigen documentation page: `Solving Sparse Linear Systems " +"`__" +msgstr "" + +#: ../../source/almdir/inputalm.rst:671 +msgid "USE_CHOLESKY-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:675 +msgid "Solve the normal equations by Cholesky decomposition" +msgstr "" + +#: ../../source/almdir/inputalm.rst:680 +msgid "" +"When ``USE_CHOLESKY = 1``, the ordinary least-squares fit is obtained by " +"forming the normal equations :math:`A^{\\mathsf{T}} " +"A\\,\\boldsymbol{\\Phi} = A^{\\mathsf{T}} \\boldsymbol{b}` and " +"factorizing :math:`A^{\\mathsf{T}} A` with a Cholesky decomposition (a " +"dense ``LLT``, or a sparse ``SimplicialLDLT`` when ``SPARSE = 1``). This " +"is typically about twice as fast and uses noticeably less memory than the" +" default SVD/QRD direct solvers, which makes it attractive for large, " +"**well-conditioned** overdetermined fits (many more rows than columns). " +"The trade-off is accuracy: forming :math:`A^{\\mathsf{T}} A` squares the " +"condition number of :math:`A`, so the solution degrades when the sensing " +"matrix is ill-conditioned. Keep the default ``USE_CHOLESKY = 0`` " +"(SVD/QRD) when robustness matters or the fit is close to rank-deficient. " +"Effective when ``LMODEL = ols``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:693 +msgid "" +"``USE_CHOLESKY = 1`` cannot be combined with the numerically imposed " +"constraints ``ICONST = 1, 2, 3``. When constraints are required, impose " +"them algebraically with ``ICONST = 11`` instead; otherwise the code stops" +" with an error." +msgstr "" + +#: ../../source/almdir/inputalm.rst:701 +msgid "" +"CHUNKSIZE-tag : Number of configurations processed per pass when building" +" :math:`A^{\\mathsf{T}} A`" +msgstr "" + +#: ../../source/almdir/inputalm.rst:703 +msgid "100" +msgstr "" + +#: ../../source/almdir/inputalm.rst:705 +msgid "" +"Relevant only when ``USE_CHOLESKY = 1``. Instead of forming the full " +"dense sensing matrix :math:`A` (size :math:`N_{\\mathrm{rows}} \\times " +"N_{\\mathrm{cols}}`) at once, the normal-equations matrix " +":math:`A^{\\mathsf{T}} A` is accumulated in chunks of ``CHUNKSIZE`` " +"training configurations: for each chunk only a small block of :math:`A` " +"is built and added into :math:`A^{\\mathsf{T}} A`. This caps the peak " +"memory at roughly the larger of :math:`A^{\\mathsf{T}} A` itself and one " +"chunk's block (proportional to ``CHUNKSIZE`` :math:`\\times\\, " +"N_{\\mathrm{cols}}`), rather than the full :math:`A`. A smaller " +"``CHUNKSIZE`` lowers the peak memory but uses more passes with smaller, " +"less efficient matrix products; a larger ``CHUNKSIZE`` is faster but " +"needs more memory. Lowering it below the point where one chunk is already" +" smaller than :math:`A^{\\mathsf{T}} A` gives no further savings, since " +":math:`A^{\\mathsf{T}} A` sets the memory floor. The default (100) is a " +"reasonable balance; reduce it if the chunk block does not fit in memory." +msgstr "" + +#: ../../source/almdir/inputalm.rst:723 +msgid "MAXITER-tag : Number of maximum iterations in iterative algorithms" +msgstr "" + +#: ../../source/almdir/inputalm.rst:725 +msgid "10,000" +msgstr "" + +#: ../../source/almdir/inputalm.rst:727 +msgid "" +"Effective when an iterative solver is selected via ``SPARSESOLVER`` (when" +" ``LMODEL = ols``) or when ``LMODEL = enet | adaptive-lasso``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:733 +msgid "CONV_TOL-tag : Convergence criterion of iterative algorithms" +msgstr "" + +#: ../../source/almdir/inputalm.rst:735 +msgid "1.0e-8" +msgstr "" + +#: ../../source/almdir/inputalm.rst:737 +msgid "" +"When ``LMODEL = ols`` and an iterative solver is selected via " +"``SPARSESOLVER``, ``CONV_TOL`` value is passed to the Eigen3 function via" +" `setTolerance()`. When ``LMODEL = enet | adaptive-lasso``, the L1 solver" +" iteration stops at :math:`i`\\ th iteration if " +":math:`\\sqrt{\\frac{1}{N}|\\boldsymbol{\\Phi}_{i} - " +"\\boldsymbol{\\Phi}_{i-1}|_{2}^{2}} <` ``CONV_TOL`` is satisfied, where " +":math:`N` is the length of the vector :math:`\\boldsymbol{\\Phi}`." +msgstr "" + +#: ../../source/almdir/inputalm.rst:742 +msgid "" +"Eigen documentation page: `IterativeSolverBase " +"`__" +msgstr "" + +#: ../../source/almdir/inputalm.rst:748 +msgid "L1_RATIO-tag : The ratio of the L1 regularization term" +msgstr "" + +#: ../../source/almdir/inputalm.rst:750 +msgid "1.0 (LASSO)" +msgstr "" + +#: ../../source/almdir/inputalm.rst:752 +#, python-brace-format +msgid "" +"The ``L1_RATIO`` changes the regularization term as ``L1_ALPHA`` " +":math:`\\times` [``L1_RATIO`` :math:`|\\boldsymbol{\\Phi}|_{1}` + " +":math:`\\frac{1}{2}` (1-``L1_RATIO``) " +":math:`|\\boldsymbol{\\Phi}|_{2}^{2}`]. Therefore, ``L1_RATIO = 1`` " +"corresponds to LASSO. ``L1_RATIO`` must be ``0 < L1_ratio <= 1``. " +"Effective when ``LMODEL = enet``. See also :ref:`here `." +msgstr "" + +#: ../../source/almdir/inputalm.rst:758 +msgid "L1_SOLVER-tag = cd | fista | admm" +msgstr "" + +#: ../../source/almdir/inputalm.rst:761 ../../source/almdir/inputalm.rst:766 +msgid "cd" +msgstr "" + +#: ../../source/almdir/inputalm.rst:761 +msgid "Use the coordinate descent solver." +msgstr "" + +#: ../../source/almdir/inputalm.rst:762 +msgid "fista" +msgstr "" + +#: ../../source/almdir/inputalm.rst:762 +msgid "Use the fast iterative shrinkage-thresholding algorithm." +msgstr "" + +#: ../../source/almdir/inputalm.rst:763 +msgid "admm" +msgstr "" + +#: ../../source/almdir/inputalm.rst:763 +msgid "Use the alternating direction method of multipliers (experimental)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:768 +msgid "" +"Selects the iterative solver used when ``LMODEL = enet | adaptive-" +"lasso``. All three solvers target the same elastic-net or adaptive-LASSO " +"objective and are interchangeable. The ``cd`` solver is the coordinate " +"descent method; it warm-starts along the cross-validation alpha path and " +"is the fastest choice for that path, so it is the recommended default. " +"The ``fista`` solver avoids forming the dense :math:`N \\times N` Gram " +"matrix and can reduce memory usage for large dense L1-regularized " +"problems. The ``admm`` solver is provided mainly for research and cross-" +"checking; on warm-started alpha paths it is generally slower than ``cd`` " +"and offers no advantage for the typical problem sizes here." +msgstr "" + +#: ../../source/almdir/inputalm.rst:782 +msgid "L1_ALPHA-tag : The coefficient of the L1 regularization term" +msgstr "" + +#: ../../source/almdir/inputalm.rst:784 +msgid "0.0" +msgstr "" + +#: ../../source/almdir/inputalm.rst:786 +msgid "" +"This tag is used when ``LMODEL = enet | adaptive-lasso`` and ``CV = 0``. " +"See also :ref:`here `." +msgstr "" + +#: ../../source/almdir/inputalm.rst:792 +msgid "CV-tag : Cross-validation mode for elastic net" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "Cross-validation mode is off." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "The elastic net optimization is solved with the given ``L1_ALPHA`` value." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "The force constants are written to ``PREFIX``.fcs and ``PREFIX``.xml." +msgstr "" + +#: ../../source/almdir/inputalm.rst:799 +msgid ">= 2" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "``CV``-fold cross-validation is performed *automatically*." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"``NDATA`` training datasets are divided into ``CV`` subsets, and ``CV`` " +"different combinations of" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"training-validation datasets are created internally. For each " +"combination, the elastic net" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"optimization is solved with the various ``L1_ALPHA`` values defined by " +"the ``CV_MINALPHA``," +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"``CV_MAXALPHA``, and ``CV_NALPHA`` tags. The result of each cross-" +"validation is stored in" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"``PREFIX``.cvset[1, ..., ``CV``], and their average and deviation are " +"stored in ``PREFIX``.cvscore." +msgstr "" + +#: ../../source/almdir/inputalm.rst:806 +msgid "-1" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "The cross-validation is performed *manually*." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"The Taylor expansion potential is trained by using the training datasets " +"in ``DFSET``, and" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"the validation score is calculated by using the data in ``DFSET_CV`` for " +"various ``L1_ALPHA`` values" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "defined by the ``CV_MINALPHA``, ``CV_MAXALPHA``, and ``CV_NALPHA`` tags." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"After the calculation, the fitting and validation errors are stored in " +"``PREFIX``.cvset." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"This option may be convenient for a large-scale problem since multiple " +"optimization tasks with" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "different training-validation datasets can be done in parallel." +msgstr "" + +#: ../../source/almdir/inputalm.rst:817 +msgid "This tag is used when ``LMODEL = enet | adaptive-lasso``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:824 +msgid "" +"DFSET_CV-tag : File name containing displacement-force datasets used for " +"manual cross-validation" +msgstr "" + +#: ../../source/almdir/inputalm.rst:826 +msgid "``DFSET_CV = DFSET``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:828 ../../source/almdir/inputalm.rst:838 +#: ../../source/almdir/inputalm.rst:848 +msgid "This tag is used when ``LMODEL = enet | adaptive-lasso`` and ``CV = -1``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:834 +msgid "NDATA_CV-tag : Number of displacement-force validation datasets" +msgstr "" + +#: ../../source/almdir/inputalm.rst:844 +msgid "" +"NSTART_CV, NEND_CV-tags : Specifies the range of data to be used for " +"validation" +msgstr "" + +#: ../../source/almdir/inputalm.rst:846 +msgid "``NSTART_CV = 1``, ``NEND_CV = NDATA_CV``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:855 +msgid "" +"CV_MINALPHA, CV_MAXALPHA, CV_NALPHA-tags : Options to specify the " +"``L1_ALPHA`` values used in cross-validation" +msgstr "" + +#: ../../source/almdir/inputalm.rst:857 +msgid "``CV_MAXALPHA`` is set automatically" +msgstr "" + +#: ../../source/almdir/inputalm.rst:859 +msgid "``CV_MINALPHA = CV_MAXALPHA * 1.0e-6``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:861 +msgid "``CV_NALPHA = 50``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:862 +msgid "Double, Double, Integer" +msgstr "" + +#: ../../source/almdir/inputalm.rst:863 +msgid "" +"``CV_NALPHA`` values of ``L1_ALPHA`` are generated from ``CV_MINALPHA`` " +"to ``CV_MAXALPHA`` in logarithmic scale. When ``CV_MAXALPHA`` is not " +"specified by user, the code automatically sets ``CV_MAXALPHA`` so that " +"the maximum ``L1_ALPHA`` makes all coefficients zero. The default value " +"of ``CV_MINALPHA`` is ``CV_MAXALPHA * 1.0e-6``, which is reasonable in " +"many cases. If the minimum value of the validation score is found at " +"``CV_MINALPHA``, you may need to use a smaller value of ``CV_MINALPHA``. " +"This tag is used when ``LMODEL = enet | adaptive-lasso`` and the cross-" +"validation mode is on (``CV > 0`` or ``CV = -1``)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:869 +msgid "STANDARDIZE-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:872 +msgid "Do not standardize the sensing matrix" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"Each column of the sensing matrix is standardized in such a way that its " +"mean value" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "becomes 0 and standard deviation becomes 1." +msgstr "" + +#: ../../source/almdir/inputalm.rst:879 +msgid "" +"This option influences the optimal ``L1_ALPHA`` value. So, if you change " +"the ``STANDARDIZE`` option, you have to rerun the cross-validation. " +"Effective only when ``LMODEL = enet``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:886 +msgid "ENET_DNORM-tag : Normalization factor of atomic displacements" +msgstr "" + +#: ../../source/almdir/inputalm.rst:888 +msgid "1.0" +msgstr "" + +#: ../../source/almdir/inputalm.rst:890 +#, python-brace-format +msgid "" +"The normalization factor of atomic displacement :math:`u_{0}` in units of" +" bohr. When :math:`u_{0} (\\neq 1)` is given, the displacement data are " +"scaled as :math:`u_{i} \\rightarrow u_{i}/u_{0}` before constructing the " +"sensing matrix. This option influences the optimal ``L1_ALPHA`` value. " +"So, if you change the ``ENET_DNORM`` value, you will have to rerun the " +"cross-validation. Effective only when ``LMODEL = enet`` and ``STANDARDIZE" +" = 0``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:898 +msgid "SOLUTION_PATH-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:901 +msgid "Do not save the solution path." +msgstr "" + +#: ../../source/almdir/inputalm.rst:902 +msgid "" +"Save the solution path of each cross-validation combination in " +"``PREFIX``.solution_path." +msgstr "" + +#: ../../source/almdir/inputalm.rst:907 +msgid "" +"Effective when ``LMODEL = enet | adaptive-lasso`` and the cross-" +"validation mode is on." +msgstr "" + +#: ../../source/almdir/inputalm.rst:913 +msgid "DEBIAS_OLS-tag = 0 | 1" +msgstr "" + +#: ../../source/almdir/inputalm.rst:916 +msgid "" +"Save the solution of the L1-regularized problem to ``PREFIX``.fcs and " +"``PREFIX``.xml." +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"After the solution of the elastic net or adaptive LASSO optimization " +"problem is obtained," +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"only non-zero coefficients are collected, and the ordinary least-squares " +"fitting is" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"solved again with the non-zero coefficients before saving the results to " +"``PREFIX``.fcs and" +msgstr "" + +#: ../../source/almdir/inputalm.rst +msgid "" +"``PREFIX``.xml. This might be useful to reduce the bias of the " +"L1-regularized solution." +msgstr "" + +#: ../../source/almdir/inputalm.rst:925 +msgid "Effective when ``LMODEL = enet | adaptive-lasso`` and ``CV = 0``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:932 +msgid "" +"STOP_CRITERION-tag : The scan over ``L1_ALPHA`` stops when the cross-" +"validation score keeps increasing in ``STOP_CRITERION`` consecutive steps" +msgstr "" + +#: ../../source/almdir/inputalm.rst:934 +msgid "5" +msgstr "" + +#: ../../source/almdir/inputalm.rst:936 +msgid "" +"Effective when ``LMODEL = enet | adaptive-lasso`` and the cross-" +"validation mode is turned on (``CV > 0`` or ``CV = -1``)." +msgstr "" + +#: ../../source/almdir/inputalm.rst:943 +msgid "How to make a DFSET file" +msgstr "" + +#: ../../source/almdir/inputalm.rst:948 +msgid "Format of ``DFSET``" +msgstr "" + +#: ../../source/almdir/inputalm.rst:950 +msgid "" +"The displacement-force data sets obtained by first-principles (or " +"classical force-field) calculations have to be saved to a file, say " +"*DFSET*. Then, the force constants are estimated by setting ``DFSET =`` " +"*DFSET* and with ``MODE = optimize``." +msgstr "" + +#: ../../source/almdir/inputalm.rst:953 +msgid "" +"The *DFSET* file must contain the atomic displacements and corresponding " +"forces in Cartesian coordinate for at least ``NDATA`` structures " +"(displacement patterns) in the following format (one line per atom, " +"blocks separated by an optional comment line beginning with ``#``)::" +msgstr "" + +#: ../../source/almdir/inputalm.rst:966 +msgid "" +"Here, ``NAT`` is the number of atoms in the supercell. The unit of " +"displacements and forces must be **bohr** and **Ryd/bohr**, respectively." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po b/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po new file mode 100644 index 00000000..de01eccd --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po @@ -0,0 +1,153 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/almdir/outputalm.rst:2 +msgid "ALM: Output files" +msgstr "" + +#: ../../source/almdir/outputalm.rst:4 +msgid "``PREFIX``.pattern_HARMONIC, ``PREFIX``.pattern_ANHARM?" +msgstr "" + +#: ../../source/almdir/outputalm.rst:6 +msgid "" +"These files contain displacement patterns in Cartesian coordinate. The " +"length of displacement is normalized to unity for each atom. Created when" +" ``MODE = suggest``. Patterns for anharmonic force constants are printed " +"only when ``NORDER > 1``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:11 +msgid "``PREFIX``.fcs" +msgstr "" + +#: ../../source/almdir/outputalm.rst:13 +msgid "" +"Harmonic and anharmonic force constants in Rydberg atomic units. In the " +"first section, only symmetry-reduced force constants are printed. All " +"symmetry-related force constants are shown in the following section with " +"the symmetry prefactor (:math:`\\pm 1`). Created when ``MODE = " +"optimize``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:19 +msgid "``PREFIX``.xml" +msgstr "" + +#: ../../source/almdir/outputalm.rst:21 +msgid "" +"An XML file containing the necessary information for performing phonon " +"calculations. The file can be read by *anphon* using the ``FCSFILE``-tag." +" Created by default when ``MODE = optimize`` (controlled by " +"``FCS_ALAMODE``). When ``LMODEL = enet | adaptive-lasso``, the file is " +"created only when the cross-validation mode is off (``CV = 0``)." +msgstr "" + +#: ../../source/almdir/outputalm.rst:27 +msgid "``PREFIX``.h5" +msgstr "" + +#: ../../source/almdir/outputalm.rst:29 +msgid "" +"An HDF5 file containing the same information as ``PREFIX``.xml in the " +"HDF5 format. It can also be read by *anphon* using the ``FCSFILE``-tag. " +"Created by default when ``MODE = optimize``. When ``LMODEL = enet | " +"adaptive-lasso``, the file is created only when the cross-validation mode" +" is off (``CV = 0``)." +msgstr "" + +#: ../../source/almdir/outputalm.rst:34 +msgid "``PREFIX``.FORCE_CONSTANT_3RD" +msgstr "" + +#: ../../source/almdir/outputalm.rst:36 +msgid "" +"Third-order force constants in the FORCE_CONSTANT_3RD format of the " +"ShengBTE code. Created when ``MODE = optimize`` and ``FC3_SHENGBTE = 1``." +" When ``LMODEL = enet | adaptive-lasso``, the file is created only when " +"the cross-validation mode is off (``CV = 0``)." +msgstr "" + +#: ../../source/almdir/outputalm.rst:40 +msgid "``PREFIX``.FORCE_CONSTANT_4TH" +msgstr "" + +#: ../../source/almdir/outputalm.rst:42 +msgid "" +"Fourth-order force constants in the FORCE_CONSTANT_4TH format of the " +"ShengBTE (FourPhonon) code. Created when ``MODE = optimize``, " +"``FC4_SHENGBTE = 1``, and ``NORDER > 2``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:45 +msgid "``PREFIX``.fc" +msgstr "" + +#: ../../source/almdir/outputalm.rst:47 +msgid "" +"Second-order force constants in the Quantum ESPRESSO ``.fc`` format. " +"Created when ``MODE = optimize`` and ``FC2_QEFC = 1``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:50 +msgid "``PREFIX``.hessian" +msgstr "" + +#: ../../source/almdir/outputalm.rst:52 +msgid "" +"The entire Hessian matrix of the supercell. Created when ``MODE = " +"optimize`` and ``HESSIAN = 1``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:55 +msgid "``PREFIX``.cvset" +msgstr "" + +#: ../../source/almdir/outputalm.rst:57 +msgid "" +"This file contains training and validation errors of cross-validation " +"performed with the *manually* given ``DFSET`` (training dataset) and " +"``DFSET_CV`` (validation dataset). Created when the manual cross-" +"validation mode is selected by setting ``CV = -1``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:59 +msgid "``PREFIX``.cvset[1, ..., ``CV``]" +msgstr "" + +#: ../../source/almdir/outputalm.rst:61 +msgid "" +"These files contain training and validation errors of cross-validation " +"performed for ``CV`` subsets. Created when the automatic cross-validation" +" mode is selected by setting ``CV > 1``." +msgstr "" + +#: ../../source/almdir/outputalm.rst:63 +msgid "``PREFIX``.cvscore" +msgstr "" + +#: ../../source/almdir/outputalm.rst:65 +msgid "" +"The mean value and standard deviation of the training and validation " +"errors are reported. Created when the automatic cross-validation (``CV > " +"1``) is finished." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/anphon_root.po b/docs/source/locale/ja/LC_MESSAGES/anphon_root.po new file mode 100644 index 00000000..4ef5af68 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/anphon_root.po @@ -0,0 +1,25 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/anphon_root.rst:2 +msgid "ANPHON: Anharmonic phonon calculator" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po b/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po new file mode 100644 index 00000000..9263bc3b --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po @@ -0,0 +1,1105 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/anphondir/formalism_anphon.rst:2 +msgid "ANPHON: Theoretical background" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:8 +msgid "Dynamical matrix" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:10 +msgid "The dynamical matrix is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:12 +msgid "" +"D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = " +"\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n" +"\\sum_{\\ell^{\\prime}}\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:18 +msgid "" +"where :math:`M_{\\kappa}` is the atomic mass of atom :math:`\\kappa`. By " +"diagonalizing the dynamical matrix, one can obtain :math:`m` " +"(:math:`=3N_{\\kappa}`) eigenvalues " +":math:`\\omega_{\\boldsymbol{q}j}^{2}` (:math:`j = 1, 2, \\dots, m`) and" +" corresponding eigenvectors :math:`\\boldsymbol{e}_{\\boldsymbol{q}j}` " +"for each :math:`\\boldsymbol{q}` point. Here, " +":math:`\\boldsymbol{e}_{\\boldsymbol{q}j}` is a column vector consisting " +"of atomic polarization :math:`e_{\\mu}(\\kappa;\\boldsymbol{q}j)`. Let " +":math:`D(\\boldsymbol{q})` denote a matrix form of equation :eq:`dymat`, " +"the eigenvalues may be written as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:23 +msgid "" +"\\omega_{\\boldsymbol{q}j}^{2} = " +"(\\boldsymbol{e}_{\\boldsymbol{q}j}^{*})^{\\mathrm{T}} " +"D(\\boldsymbol{q})\\boldsymbol{e}_{\\boldsymbol{q}j}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:28 +msgid "" +"Next, we introduce :math:`m\\times m` matrices :math:`\\Lambda` and " +":math:`W` which are defined as :math:`\\Lambda(\\boldsymbol{q}) = " +"\\mathrm{diag} " +"(\\omega_{\\boldsymbol{q}1}^{2},\\dots,\\omega_{\\boldsymbol{q}m}^{2})` " +"and :math:`W(\\boldsymbol{q}) = " +"(\\boldsymbol{e}_{\\boldsymbol{q}1},\\dots,\\boldsymbol{e}_{\\boldsymbol{q}m})`," +" respectively. Then, equation :eq:`omega2` can be denoted as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:33 +#, python-brace-format +msgid "" +"\\Lambda(\\boldsymbol{q}) = " +"W^{\\dagger}(\\boldsymbol{q})D(\\boldsymbol{q})W(\\boldsymbol{q})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:39 +msgid "Non-analytic correction" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:41 +msgid "" +"When one needs to capture the LO\\-TO splitting near the zone-center, it " +"is necessary to account for the long\\-range correction to the dynamical " +"matrix. In the **anphon** code, three different approaches are " +"implemented: the Parlinski's method [1]_ (``NONANALYTIC = 1``), the " +"mixed-space approach [2]_ (``NONANALYTIC = 2``), and the Ewald summation" +" method (``NONANALYTIC = 3``)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:44 +msgid "" +"The first two methods are rather simple and add the non-analytic part of " +"the dynamical matrix with different weighting factors. The non-analytic " +"part of the dynamical matrix is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:47 +msgid "" +"D_{\\mu\\nu}^{\\mathrm{NA}}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = " +"\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n" +"\\frac{4\\pi e^{2}}{V} " +"\\frac{(Z_{\\kappa}^{*}\\boldsymbol{q})_{\\mu}(Z_{\\kappa^{\\prime}}^{*}\\boldsymbol{q})_{\\nu}}{\\boldsymbol{q}\\cdot\\epsilon^{\\infty}\\boldsymbol{q}}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:52 +#, python-brace-format +msgid "" +"where :math:`V` is the volume of the primitive cell, " +":math:`Z_{\\kappa}^{*}` is the Born effective charge tensor of atom " +":math:`\\kappa`, and :math:`\\epsilon^{\\infty}` is the electronic " +"dielectric permittivity tensor, respectively." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:56 +msgid "Parlinski's approach (``NONANALYTIC = 1``)" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:58 +msgid "In the Parlinski's approach [1]_ , the total dynamical matrix is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:60 +msgid "" +"D(\\boldsymbol{q}) + " +"D^{\\textrm{NA}}(\\boldsymbol{q})\\exp{(-q^{2}/\\sigma^{2})}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:64 +#, python-brace-format +msgid "" +"where :math:`\\sigma` is a damping factor (``NA_SIGMA``). :math:`\\sigma`" +" must be chosen carefully so that the non-analytic contribution becomes " +"negligible at Brillouin zone (BZ) boundaries. Too large :math:`\\sigma` " +"can result in a discontinuity of phonon dispersion at the BZ boundaries, " +"while too small :math:`\\sigma` can yield a large oscillation of the LO " +"phonon frequencies as going away from :math:`\\boldsymbol{q}=0`. So, an " +"appropriate :math:`\\sigma` value needs to be chosen in an *ad hoc* way." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:70 +msgid "Mixed-space approach (``NONANALYTIC = 2``)" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:72 +msgid "In the mixed-space approach [2]_ , the total dynamical matrix is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:74 +msgid "" +"D(\\boldsymbol{q}) + " +"D^{\\textrm{NA}}(\\boldsymbol{q})\\frac{1}{N}\\sum_{\\ell^{\\prime}}\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:78 +#, python-brace-format +msgid "" +"The second term vanishes at the :math:`\\boldsymbol{q}` points " +"commensurate with the supercell except for the :math:`\\Gamma` point " +"(:math:`\\boldsymbol{q} = 0`). No adjustable parameters exist in this " +"approach. In many cases, the mixed-space approach give reasonable " +"dispersion curves. However, it can still yield a discontinuity in the " +"phonon dispersion at BZ boundaries when the boundary point is " +"incommensurate with the supercell size." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:84 +msgid "Ewald method (``NONANALYTIC = 3``)" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:86 +msgid "" +"The Ewald summation technique [10]_ is more accurate and therefore " +"recommended in general. In this method, we first decompose the harmonic " +"force constants computed in a supercell into the long\\-range dipole-" +"dipole (DD) components and the short\\-range ones as follows" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:89 +msgid "" +"\\Phi_{\\mu\\nu}^{\\mathrm{SR}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})=" +" \\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime}) - " +"\\Phi_{\\mu\\nu}^{\\mathrm{DD}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:94 +msgid "" +"After the short\\-range components are obtained, they are used in " +"equation :eq:`dymat` to obtain the short\\-range dynamical matrix " +":math:`D_{\\mu\\nu}^{\\mathrm{SR}}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})`." +" Then, the total dynamical matrix is constructed as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:96 +msgid "" +"D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = " +"D^{\\mathrm{SR}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) + " +"D^{\\mathrm{DD}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:100 +msgid "" +"The long\\-range terms, " +":math:`\\Phi_{\\mu\\nu}^{\\mathrm{DD}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})`" +" and " +":math:`D^{\\mathrm{DD}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})`," +" can be calculated from :math:`\\epsilon^{\\infty}` and " +":math:`Z_{\\kappa}^{*}` using the Ewald summation technique." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:102 +msgid "" +"To include the non-analytic correction with ``NONANALYTIC > 0``, one also" +" need to give ``BORNINFO``." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:106 +msgid "Group velocity" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:108 +#, python-brace-format +msgid "The group velocity of phonon mode :math:`\\boldsymbol{q}j` is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:110 +msgid "" +"\\boldsymbol{v}_{\\boldsymbol{q}j} = \\frac{\\partial " +"\\omega_{\\boldsymbol{q}j}}{\\partial \\boldsymbol{q}}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:114 +#, python-brace-format +msgid "" +"To evaluate the group velocity numerically, we employ a central " +"difference where :math:`\\boldsymbol{v}` may approximately be given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:117 +msgid "" +"\\boldsymbol{v}_{\\boldsymbol{q}j} \\approx " +"\\frac{\\omega_{\\boldsymbol{q}+\\Delta\\boldsymbol{q}j} - " +"\\omega_{\\boldsymbol{q}-\\Delta\\boldsymbol{q}j}}{2\\Delta\\boldsymbol{q}}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:121 +msgid "" +"If one needs to save the group velocities, please turn on the " +"``PRINTVEL``-tag." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:125 +msgid "Mode effective charge" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:127 +msgid "The mode effective charge is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:129 +msgid "" +"Z^{*}_{j,\\alpha} = " +"\\sum_{\\kappa\\beta}Z^{*}_{\\kappa,\\alpha\\beta}\\frac{e_{\\beta}(\\kappa;\\boldsymbol{0}j)}{\\sqrt{M_{\\kappa}}}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:133 +#, python-brace-format +msgid "" +"where :math:`Z^{*}_{\\kappa,\\alpha\\beta}` is the atomic Born effective " +"charge. To compute the mode effective charges of the zone-center modes, " +"please set ``ZMODE = 1`` in the &analysis field and supply ``BORNINFO``." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:137 +msgid "Thermodynamics functions" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:139 +msgid "" +"The specific heat at constant volume :math:`C_{\\mathrm{v}}`, the " +"internal energy :math:`U`, the vibrational entropy :math:`S`, and the " +"Helmholtz free energy :math:`F` of individual harmonic oscillator are " +"given as follows:" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:143 +msgid "" +"\\begin{align*}\n" +" U &= \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j} " +"\\hbar\\omega_{\\boldsymbol{q}j} " +"\\left[\\frac{1}{e^{\\hbar\\omega_{\\boldsymbol{q}j}/kT} - 1} + " +"\\frac{1}{2}\\right], \\\\\n" +" C_{\\mathrm{v}} &= \\frac{k}{N_{q}}\\sum_{\\boldsymbol{q},j} " +"\\left(\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2kT}\\right)^{2} " +"\\mathrm{cosech}^{2}\\left(\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2kT}\\right),\\\\" +"\n" +" S &= \\frac{k}{N_{q}}\\sum_{\\boldsymbol{q},j} " +"\\left[\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{kT} " +"\\frac{1}{e^{\\hbar\\omega_{\\boldsymbol{q}j}/kT} - 1}\n" +" - \\log{\\left( 1 - " +"e^{-\\hbar\\omega_{\\boldsymbol{q}j}/kT}\\right)}\\right], \\\\\n" +" F &= \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\left[ " +"\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2} + kT\\log{\\left( 1 - " +"e^{-\\hbar\\omega_{\\boldsymbol{q}j}/kT}\\right)} \\right].\n" +"\\end{align*}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:154 +msgid "" +"Here, :math:`k` is the Boltzmann constant. These quantities are saved in " +"the ``PREFIX``.thermo file." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:156 +msgid "" +"When the self-consistent phonon mode (``MODE = SCPH``) is selected, the " +"anharmonic free-energy defined by the following equation will be " +"calculated and saved in the ``PREFIX``.scph_thermo file:" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:159 +msgid "" +"\\begin{align*}\n" +" F^{\\mathrm{SCP}} &= \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\left[ " +"\\frac{\\hbar\\Omega_{\\boldsymbol{q}j}}{2} + kT\\log{\\left( 1 - " +"e^{-\\hbar\\Omega_{\\boldsymbol{q}j}/kT}\\right)} \\right] \\\\\n" +" & - \\frac{1}{4N_{q}}\\sum_{\\boldsymbol{q},j}\\left[ " +"\\Omega_{\\boldsymbol{q}j}^{2} - " +"(C_{\\boldsymbol{q}}^{\\dagger}\\Lambda_{\\boldsymbol{q}}^{(\\mathrm{HA})}C_{\\boldsymbol{q}})_{jj}" +" \\right]\n" +" \\times \\frac{\\hbar [1 + 2n_{\\boldsymbol{q}j} " +"]}{2\\Omega_{\\boldsymbol{q}j}}.\n" +"\\end{align*}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:168 +msgid "" +"Details of the derivation of the above expression can be found in Ref. " +"[7]_." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:172 +msgid "Mean square displacement" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:175 +msgid "The displacement-displacement correlation function is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:177 +msgid "" +"\\begin{align}\n" +" \\left< u_{\\mu}(0\\kappa)u_{\\nu}(\\ell'\\kappa') \\right> & = " +"\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa'}}N_{q}}\\sum_{\\boldsymbol{q}j}\n" +" \\frac{\\hbar (2n_{\\boldsymbol{q}j}+1)}{2\\omega_{\\boldsymbol{q}j}}\n" +" " +"\\mathrm{Re}\\bigg[e_{\\mu}(\\kappa;\\boldsymbol{q}j)e_{\\nu}^{*}(\\kappa';\\boldsymbol{q}j)" +" e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell')} \\bigg],\n" +"\\end{align}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:186 +msgid "" +"where :math:`n_{\\boldsymbol{q}j} = " +"1/(e^{\\hbar\\omega_{\\boldsymbol{q}j}/kT}-1)` is the Bose-Einstein " +"distribution function. When ``UCORR = 1``, the code prints the above " +"correlation function in ``PREFIX``.ucorr. The vector " +":math:`\\boldsymbol{r}(\\ell')` is the lattice translation vector to the " +":math:`\\ell'` \\ th unit cell, which can be specified by the " +"``SHIFT_UCORR`` tag. When ``PRINTMSD`` is turned on, the code print the " +"mean square displacements, which are the diagonal components of the " +"correlation function:" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:189 +msgid "" +"\\left< u_{\\mu}^{2}(0\\kappa)\\right> = " +"\\frac{\\hbar}{M_{\\kappa}N_{q}}\\sum_{\\boldsymbol{q},j}\\frac{1}{\\omega_{\\boldsymbol{q}j}}" +" |e_{\\mu}(\\kappa;\\boldsymbol{q}j)|^{2}\n" +"\\left(n_{\\boldsymbol{q}j}+\\frac{1}{2}\\right)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:196 +msgid "Phonon DOS" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:198 +msgid "" +"When *KPMODE* = 2, the program *anphon* saves the (one) phonon density of" +" states (DOS) to the file ``PREFIX``.dos. The one-phonon DOS is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:201 +msgid "" +"\\mathrm{DOS}(\\omega) = " +"\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\delta(\\omega - " +"\\omega_{\\boldsymbol{q}j})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:205 +msgid "" +"If ``PDOS = 1`` is given, the program also prints the atom-projected " +"phonon DOS which is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:207 +msgid "" +"\\mathrm{PDOS}(\\kappa;\\omega) = " +"\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}\\delta(\\omega" +" - \\omega_{\\boldsymbol{q}j})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:211 +msgid "" +"In addition, ``TDOS``-tag is available to compute the two-phonon DOS " +"defined by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:213 +msgid "" +"\\mathrm{DOS2}(\\omega;\\boldsymbol{q};\\pm) = " +"\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, " +"j_{2}}\n" +"\\delta(\\omega\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:218 +#, python-brace-format +msgid "" +"where :math:`\\boldsymbol{G}` is a reciprocal lattice vector. The sign " +":math:`\\pm` correspond to absorption and emission processes, " +"respectively. Please note that the computation of the two-phonon DOS can " +"be expensive especially when :math:`N_{q}` or :math:`N_{\\kappa}` is " +"large." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:223 +msgid "(Atomic) participation ratio" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:225 +#, python-brace-format +msgid "" +"Participation ratio (PR) and atomic participation ratio (APR) defined in " +"the following may be useful to analyze the localized nature of the phonon" +" mode :math:`\\boldsymbol{q}j`." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:227 +msgid "Participation ratio (PR)" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:229 +msgid "" +"PR_{\\boldsymbol{q}j} = \\left(\\sum_{\\kappa}^{N_{\\kappa}} " +"\\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}}{M_{\\kappa}}\\right)^{2}" +" \\Bigg/\n" +"N_{\\kappa} \\sum_{\\kappa}^{N_{\\kappa}} " +"\\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{4}}{M_{\\kappa}^{2}}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:234 +msgid "Atomic participation ratio (APR)" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:236 +msgid "" +"APR_{\\boldsymbol{q}j,\\kappa} = " +"\\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}}{M_{\\kappa}} " +"\\Bigg/ \\left( N_{\\kappa} \\sum_{\\kappa}^{N_{\\kappa}} " +"\\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{4}}{M_{\\kappa}^{2}} " +"\\right)^{1/2}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:240 +msgid "" +"For an extended eigenmode, the PR value is of order 1, whereas for a " +"localized eigenmodes PR is of order :math:`1/N_{\\kappa}` [3]_. APR is an" +" atomic decomposition of PR that satisfies :math:`PR_{\\boldsymbol{q}j} =" +" \\sum_{\\kappa} (APR_{\\boldsymbol{q}j,\\kappa})^{2}`. To print the PR " +"and APR, please set ``MODE = phonons`` and ``PRINTPR = 1`` in the " +"``&analysis`` entry field." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:243 +msgid "Scattering phase space" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:245 +#, python-brace-format +msgid "" +"When *KPMODE* = 2 and ``SPS = 1``, the three-phonon scattering phase " +"space :math:`P_{3}` is calculated and saved to the file ``PREFIX``.sps. " +":math:`P_{3}` is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:247 +msgid "" +"P_{3}(\\boldsymbol{q}j) = \\frac{1}{3m^{3}} " +"(2P_{3}^{(+)}(\\boldsymbol{q}j) + P_{3}^{(-)}(\\boldsymbol{q}j))," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:251 +msgid "where :math:`m` is the number of phonon branches and" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:253 +msgid "" +"P_{3}^{(\\pm)}(\\boldsymbol{q}j) = " +"\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, " +"j_{2}}\\delta(\\omega_{\\boldsymbol{q}j}\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:257 +msgid "*anphon* also print the total scattering phase space" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:259 +msgid "P_{3} = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}j} P_{3}(\\boldsymbol{q}j)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:263 +#, python-brace-format +msgid "" +"When ``SPS = 2``, the three-phonon scattering phase space with the " +"occupation factor :math:`W_{3}^{(\\pm)}` will be calculated and saved to " +"the file ``PREFIX``.sps_Bose. :math:`W_{3}^{(\\pm)}` is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:265 +msgid "" +"W_{3}^{(\\pm)}(\\boldsymbol{q}j) = " +"\\frac{1}{N_{q}}{\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, " +"j_{2}}}\n" +"\\left\\{\n" +" \\begin{array}{c}\n" +" n_{2} - n_{1} \\\\\n" +" n_{1} + n_{2} + 1\n" +" \\end{array}\n" +"\\right\\}\n" +"\\delta(\\omega_{\\boldsymbol{q}j}\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:276 +msgid "" +"Here, :math:`n_{1}=n(\\omega_{\\boldsymbol{q}_{1}j_{1}})` and " +":math:`n_{2}=n(\\omega_{\\boldsymbol{q}_{2}j_{2}})` where " +":math:`n(\\omega) = \\frac{1}{e^{\\hbar\\omega/k_B T}-1}` is the Bose-" +"Einstein distribution function. Since :math:`n(\\omega)` is temperature " +"dependent, :math:`W_{3}^{(\\pm)}` is also temperature dependent. The file" +" ``PREFIX``.sps_Bose contains :math:`W_{3}^{(\\pm)}` for all phonon modes" +" at various temperatures specified with ``TMIN``, ``TMAX``, and ``DT`` " +"tags." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:279 +msgid "Gr\\ |umulaut_u|\\ neisen parameter" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:281 +msgid "" +"The mode Gr\\ |umulaut_u|\\ neisen parameter, defined as " +":math:`\\gamma_{\\boldsymbol{q}j} = - \\frac{\\partial " +"\\log{\\omega_{\\boldsymbol{q}j}}}{\\partial \\log{V}}`, is calculated by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:284 +msgid "" +"\\gamma_{\\boldsymbol{q}j}= " +"-\\frac{(\\boldsymbol{e}_{\\boldsymbol{q}j}^{*})^{\\mathrm{T}} \\delta " +"D(\\boldsymbol{q})\\boldsymbol{e}_{\\boldsymbol{q}j}}{6\\omega_{\\boldsymbol{q}j}^{2}}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:288 +#, python-brace-format +msgid "" +"where :math:`\\delta D(\\boldsymbol{q})` is a change in the dynamical " +"matrix due to a volume change :math:`\\delta V`, which is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:291 +msgid "" +"\\begin{align}\n" +" \\delta D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) &= " +"\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n" +" " +"\\sum_{\\ell^{\\prime}}\\delta\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]},\\\\" +"\n" +" \\delta\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\n" +" &= " +"\\sum_{\\ell^{\\prime\\prime},\\kappa^{\\prime\\prime},\\lambda}\\Phi_{\\mu\\nu\\lambda}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime};\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})r_{\\lambda}(\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})." +"\n" +"\\end{align}" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:301 +msgid "" +"Please set ``GRUNEISEN = 1`` and give an appropriate ``FCSFILE`` file " +"containing cubic IFCs to print Gr\\ |umulaut_u|\\ neisen parameters." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:305 +msgid "Anharmonic self-energy" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:307 +msgid "" +"The anharmonic self-energy due to cubic anharmonicity to the lowest order" +" is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:309 +msgid "" +"\\Sigma_{\\boldsymbol{q}j}(i\\omega_m) &= " +"\\frac{1}{2\\hbar^{2}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}}\\sum_{j_{1},j_{2}}" +"\n" +"|V^{(3)}_{-\\boldsymbol{q}j,\\boldsymbol{q}_{1}j_{1},\\boldsymbol{q}_{2}j_{2}}|^{2}" +" \\notag \\\\\n" +"& \\times \\left[ \\frac{n_{1}+n_{2} + 1}{i\\omega_{m} + \\omega_{1} + " +"\\omega_{2}} - \\frac{n_{1}+n_{2} + 1}{i\\omega_{m} - \\omega_{1} - " +"\\omega_{2}}\n" +"+ \\frac{n_{1}-n_{2}}{i\\omega_{m} - \\omega_{1} + \\omega_{2}} - " +"\\frac{n_{1}-n_{2}}{i\\omega_{m} + \\omega_{1} - \\omega_{2}} \\right]," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:317 +msgid "" +"where :math:`i\\omega_{m}` is the Matsubara frequency. In equation " +":eq:`self3`, we simply denoted :math:`\\omega_{\\boldsymbol{q}_{i}j_{i}}`" +" as :math:`\\omega_{i}`. The matrix element :math:`V^{(3)}` is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:319 +msgid "" +"V^{(3)}_{\\boldsymbol{q}j,\\boldsymbol{q}^{\\prime}j^{\\prime},\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime}}" +"\n" +"& = \\left( \\frac{\\hbar}{2N_{q}}\\right)^{\\frac{3}{2}}\n" +"\\frac{1}{\\sqrt{\\omega_{\\boldsymbol{q}j}\\omega_{\\boldsymbol{q}^{\\prime}j^{\\prime}}\\omega_{\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime}}}}" +"\n" +"\\sum_{\\ell,\\ell^{\\prime},\\ell^{\\prime\\prime}}\n" +"\\exp{\\left[\\mathrm{i}(\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell)+\\boldsymbol{q}^{\\prime}\\cdot\\boldsymbol{r}(\\ell^{\\prime})+\\boldsymbol{q}^{\\prime\\prime}\\cdot\\boldsymbol{r}(\\ell^{\\prime\\prime}))\\right]}" +" \\notag \\\\\n" +"& \\times \\sum_{\\kappa,\\kappa^{\\prime},\\kappa^{\\prime\\prime}} " +"\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}M_{\\kappa^{\\prime\\prime}}}}" +"\n" +"\\sum_{\\mu,\\nu,\\lambda}\n" +"\\Phi_{\\mu\\nu\\lambda}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime};\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})" +"\n" +"e_{\\mu}(\\kappa;\\boldsymbol{q}j)e_{\\nu}(\\kappa^{\\prime};\\boldsymbol{q}^{\\prime}j^{\\prime})e_{\\lambda}(\\kappa^{\\prime\\prime};\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime})" +" \\; ," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:332 +msgid "" +"which becomes zero unless " +":math:`\\boldsymbol{q}+\\boldsymbol{q}^{\\prime}+\\boldsymbol{q}^{\\prime\\prime}`" +" is an integral multiple of " +":math:`\\boldsymbol{G}=n_{1}\\boldsymbol{b}_{1}+n_{2}\\boldsymbol{b}_{2}+n_{3}\\boldsymbol{b}_{3}`." +" Phonon linewidth :math:`\\Gamma_{\\boldsymbol{q}j}`, which is the " +"imaginary part of the phonon self-energy, can be obtained by the analytic" +" continuation to the real axis (:math:`i\\omega_{m}\\to \\omega + " +"i0^{+}`) as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:335 +msgid "" +" \\Gamma^{\\mathrm{anh}}_{\\boldsymbol{q}j}(\\omega) &= " +"\\frac{\\pi}{2\\hbar^{2}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}}\\sum_{j_{1},j_{2}}" +"\n" +" " +"|V^{(3)}_{-\\boldsymbol{q}j,\\boldsymbol{q}_{1}j_{1},\\boldsymbol{q}_{2}j_{2}}|^{2}" +" \\notag \\\\\n" +" & \\times \\left[ -(n_{1}+n_{2} + 1)\\delta{(\\omega + \\omega_{1} + " +"\\omega_{2})} + (n_{1}+n_{2} + 1) \\delta{(\\omega - \\omega_{1} - " +"\\omega_{2})} \\right. \\notag \\\\\n" +" & \\left. \\hspace{12mm} - (n_{1}-n_{2})\\delta{(\\omega - \\omega_{1} +" +" \\omega_{2})} + (n_{1}-n_{2})\\delta{(\\omega + \\omega_{1} - " +"\\omega_{2})} \\right]." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:343 +#, python-brace-format +msgid "" +"The computation of equation :eq:`selfmod` is the most expensive part of " +"the thermal conductivity calculations. Therefore, we employ the crystal " +"symmetry to reduce the number of triplet pairs " +":math:`(\\boldsymbol{q}j,\\boldsymbol{q}^{\\prime}j^{\\prime},\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime})`" +" of :math:`V^{(3)}` to calculate. To disable the reduction, please set " +"``TRISYM = 0``." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:349 +msgid "Isotope scattering" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:351 +msgid "" +"The effect of isotope scatterings can be considered by the mass " +"perturbation approach proposed by S. Tamura [4]_ by the ``ISOTOPE``-tag. " +"The corresponding phonon linewidth is given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:354 +msgid "" +"\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{iso}}(\\omega)= \\frac{\\pi}{4N_{q}}" +" " +"\\omega_{\\boldsymbol{q}j}^{2}\\sum_{\\boldsymbol{q}_{1},j_{1}}\\delta(\\omega-\\omega_{\\boldsymbol{q}_{1}j_{1}})" +"\n" +"\\sum_{\\kappa}g_{2}(\\kappa)|\\boldsymbol{e}^{*}(\\kappa;\\boldsymbol{q}_{1}\\boldsymbol{j}_{1})\\cdot\\boldsymbol{e}(\\kappa;\\boldsymbol{q}\\boldsymbol{j})|^{2}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:359 +#, python-brace-format +msgid "where :math:`g_{2}` is a dimensionless factor given by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:361 +msgid "" +"g_{2}(\\kappa)=\\sum_{i}f_{i}(\\kappa)\\left(1 - " +"\\frac{m_{i}(\\kappa)}{M_{\\kappa}}\\right)^{2}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:365 +#, python-brace-format +msgid "" +"Here, :math:`f_{i}` is the fraction of the :math:`i`\\ th isotope of an " +"element having mass :math:`m_i`, and " +":math:`M_{\\kappa}=\\sum_{i}f_{i}m_{i}(\\kappa)` is the average mass, " +"respectively. The :math:`g_{2}` values should be provided by the " +"``ISOFACT``-tag. The average mass :math:`M_{\\kappa}` is substituted by " +"the value specified in the ``MASS``-tag." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:373 +msgid "Lattice thermal conductivity (Peierls term)" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:375 +msgid "" +"The lattice thermal conductivity tensor " +":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\nu}(T)` is estimated within the " +"relaxation-time approximation as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:377 +msgid "" +"\\kappa_{\\mathrm{ph}}^{\\mu\\nu}(T) = \\frac{1}{V N_{q}} " +"\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}(T)v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\nu}\\tau_{\\boldsymbol{q}j}(T)," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:381 +msgid "" +"where :math:`V` is the unit cell volume, :math:`c_{\\boldsymbol{q}j} = " +"\\hbar\\omega_{\\boldsymbol{q}j}\\partial n_{\\boldsymbol{q}j}/\\partial " +"T`, and :math:`\\tau_{\\boldsymbol{q}j}(T)` is the phonon lifetime. The " +"phonon lifetime is estimated using the Matthiessen's rule as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:384 +msgid "" +"\\tau_{\\boldsymbol{q}j}^{-1}(T) = 2 " +"(\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{anh}}(T) + " +"\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{iso}})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:388 +msgid "The lattice thermal conductivity is saved in the file ``PREFIX``.kl." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:390 +msgid "" +"The spectra of the lattice thermal conductivity " +":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega)` can also be calculated" +" by setting ``KAPPA_SPEC = 1`` in the ``&analysis`` field. " +":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega)` is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:392 +msgid "" +"\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega) = \\frac{1}{\\Omega " +"N_{q}}\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\mu}\\tau_{\\boldsymbol{q}j}" +" \\delta(\\omega-\\omega_{\\boldsymbol{q}j}).\n" +"\n" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:395 +msgid "" +"If we integrate this quantity over :math:`\\omega`, we then obtain the " +"bulk thermal conductivity, namely " +":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu} = \\int_{0}^{\\infty} " +"\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega) \\; \\mathrm{d}\\omega`." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:400 +msgid "Cumulative thermal conductivity" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:402 +msgid "" +"The accumulative lattice thermal conductivity " +":math:`\\kappa_{\\mathrm{ph,acc}}^{\\mu\\nu}(L)` is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:404 +msgid "" +"\\kappa_{\\mathrm{ph,acc}}^{\\mu\\mu}(L) = \\frac{1}{V N_{q}} " +"\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\mu}\\tau_{\\boldsymbol{q}j}\\Theta" +" (L-|\\boldsymbol{v}_{\\boldsymbol{q}j}|\\tau_{\\boldsymbol{q}j})," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:408 +msgid "" +"where :math:`\\Theta(x)` is the step function. This quantity can be " +"calculated by using the script ``analyze_phonons.py`` with ``--calc " +"cumulative`` flag. One can also use another definition for the " +"accumulative thermal conductivity:" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:411 +msgid "" +"\\kappa_{\\mathrm{ph,acc}}^{\\mu\\nu}(L) = \\frac{1}{V N_{q}} " +"\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\nu}\\tau_{\\boldsymbol{q}j}\\Theta" +" (L-|v_{\\boldsymbol{q}j}^{\\mu}|\\tau_{\\boldsymbol{q}j})." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:415 +msgid "" +"In this case, the contribution to the total thermal conductivity is " +"limited only from phonon modes whose mean-free-path along the " +":math:`\\mu`\\ -direction is smaller than :math:`L`. To calculate this, " +"please use the ``--calc cumulative2`` flag and specify the direction " +":math:`\\mu` by the ``--direction`` option." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:421 +msgid "Coherent component of lattice thermal conductivity" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:423 +msgid "" +"The coherent components of lattice thermal conductivity (see Ref. [8]_), " +"which are associated with the band off-diagonal components of the " +"harmonic heat-flux operator, is calculated as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:425 +msgid "" +"\\kappa_{\\mathrm{c}}^{\\mu\\nu}(T) = \\frac{1}{V N_{q}} " +"\\sum_{\\substack{\\boldsymbol{q},jj'\\\\ j\\neq " +"j'}}\\frac{c_{\\boldsymbol{q}j}\\omega_{\\boldsymbol{q}j'} + " +"c_{\\boldsymbol{q}j'}\\omega_{\\boldsymbol{q}j}}{\\omega_{\\boldsymbol{q}j}+" +" \\omega_{\\boldsymbol{q}j'}} " +"v_{\\boldsymbol{q}jj'}^{\\mu}v_{\\boldsymbol{q}j'j}^{\\nu} " +"\\frac{\\Gamma_{\\boldsymbol{q}j}+\\Gamma_{\\boldsymbol{q}j'}}{(\\omega_{\\boldsymbol{q}j}-\\omega_{\\boldsymbol{q}j'})^{2}+(\\Gamma_{\\boldsymbol{q}j}+\\Gamma_{\\boldsymbol{q}j'})^2}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:429 +msgid "" +"where :math:`c_{\\boldsymbol{q}j} = " +"\\hbar\\omega_{\\boldsymbol{q}j}\\partial n_{\\boldsymbol{q}j}/\\partial " +"T` and :math:`\\Gamma_{\\boldsymbol{q}j}` is the total phonon linewidth " +"(half width) of phonon mode :math:`\\boldsymbol{q}j`." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:431 +msgid "" +":math:`\\boldsymbol{v}_{\\boldsymbol{q}jj'}` is a band off-diagonal " +"generalization of the group velocity [9]_. When ``KAPPA_COHERENT = 1 | " +"2`` the coherent component is calculated and saved in " +"``PREFIX``.kl_coherent. When ``KAPPA_COHERENT = 2``, all components of " +"the coherent term before summation are saved in ``PREFIX``.kc_elem." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:435 +msgid "Delta function" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:437 +msgid "" +"To compute the phonon DOSs and the imaginary part of phonon self-" +"energies, it is necessary to evaluate the Brillouin-zone integration " +"containing Dirac's delta function. For that purpose, we provide 3 options" +" through the ``ISMEAR``-tag." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:441 +msgid "" +"When ``ISMEAR = 0``, the delta function is replaced by the Lorentzian " +"function as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:443 +msgid "" +"\\delta(\\omega) \\approx " +"\\frac{1}{\\pi}\\frac{\\epsilon^{2}}{\\omega^{2}+\\epsilon^{2}}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:447 +msgid "" +"When ``ISMEAR = 1``, the delta function is replaced by the Gaussian " +"function as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:449 +msgid "" +"\\delta(\\omega) \\approx " +"\\frac{1}{\\sqrt{\\pi}\\epsilon}\\exp{(-\\omega^{2}/\\epsilon^{2})}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:453 +#, python-brace-format +msgid "" +"which decays faster than the Lorentzian function. For both cases, " +":math:`\\epsilon` should be given by the ``EPSILON``-tag, which must be " +"chosen carefully to avoid any unscientific results. :math:`\\epsilon` " +"should be small enough to capture detailed phonon structures such as " +"phonon DOS or energy conservation surface related to three-phonon " +"processes, but it should be large enough to avoid unscientific " +"oscillations. Choosing an appropriate value for :math:`\\epsilon` is not " +"a trivial task since it may depend on the phonon structure and the " +"density of :math:`\\boldsymbol{q}` points." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:460 +msgid "" +"To avoid such issues, the program *anphon* employs the tetrahedron method" +" [5]_ by default (``ISMEAR = -1``) for numerical evaluations of Brillouin" +" zone integration containing :math:`\\delta(\\omega)`. When the " +"tetrahedron method is used, the ``EPSILON``-tag is neglected. We " +"recommend using the tetrahedron method whenever possible." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:468 +msgid "Self-consistent phonon (SCPH) calculation" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:470 +msgid "" +"The self-consistent phonon mode (``MODE = SCPH``) computes temperature-" +"dependent phonon frequencies by solving the following equation self-" +"consistently [6]_:" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:472 +msgid "" +"V_{\\boldsymbol{q}ij}^{[n]} = " +"\\omega_{\\boldsymbol{q}i}^{2}\\delta_{ij}+\\frac{1}{2}\\sum_{\\boldsymbol{q}_{1},k,\\ell}F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell}\\mathcal{K}_{\\boldsymbol{q}_{1},k\\ell}^{[n-1]}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:477 +msgid "" +"Here, :math:`\\omega_{\\boldsymbol{q}j}` is the harmonic phonon frequency" +" and :math:`F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell} = " +"\\Phi(-\\boldsymbol{q}i;\\boldsymbol{q}j;\\boldsymbol{q}_{1}k;-\\boldsymbol{q}_{1}\\ell)`" +" is the reciprocal representation of fourth-order force constants " +"computed using the harmonic eigenvectors. The updated phonon frequency in" +" the :math:`n`\\ th iteration is obtained by diagonalizing the matrix " +":math:`V_{\\boldsymbol{q}ij}^{[n]}` as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:479 +msgid "" +"\\Lambda^{[n]}_{\\boldsymbol{q}} = " +"C^{[n]\\dagger}_{\\boldsymbol{q}}V^{[n]}_{\\boldsymbol{q}}C^{[n]}_{\\boldsymbol{q}}," +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:483 +msgid "" +"where :math:`\\omega_{\\boldsymbol{q}j}^{[n]} = " +"(\\Lambda^{[n]}_{\\boldsymbol{q}jj})^{\\frac{1}{2}}` and " +":math:`C^{[n]}_{\\boldsymbol{q}}` is the unitary matrix that transforms " +"the harmonic phonon eigenvectors into anharmonic ones as " +":math:`W^{[n]}_{\\boldsymbol{q}} = " +"W_{\\boldsymbol{q}}C^{[n]}_{\\boldsymbol{q}}`. The matrix " +":math:`\\mathcal{K}` in Eq. :eq:`scph_v_iter` is defined as" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:485 +msgid "" +"\\mathcal{K}_{\\boldsymbol{q},ij}^{[n]} &= \\alpha " +"K_{\\boldsymbol{q},ij}^{[n]} + (1-\\alpha) " +"K_{\\boldsymbol{q},ij}^{[n-1]}, \\\\\n" +"K_{\\boldsymbol{q},ij}^{[n]}\n" +"&= \\sum_{k} C_{\\boldsymbol{q},ik}^{[n]} C_{\\boldsymbol{q},jk}^{[n]*} " +"\\frac{\\hbar\\big[1+2n(\\omega_{\\boldsymbol{q}k}^{[n]})\\big]}{2\\omega_{\\boldsymbol{q}k}^{[n]}}" +"\n" +"= (C^{[n]}_{\\boldsymbol{q}} Q^{[n]}_{\\boldsymbol{q}} " +"C^{[n]\\dagger}_{\\boldsymbol{q}})_{ij},\\\\\n" +"Q_{\\boldsymbol{q},ij}^{[n]}\n" +"&= " +"\\frac{\\hbar\\big[1+2n(\\omega_{\\boldsymbol{q}i}^{[n]})\\big]}{2\\omega_{\\boldsymbol{q}i}^{[n]}}\\delta_{ij}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:494 +msgid "" +":math:`\\alpha` is the mixing parameter, which can be changed via the " +"``MIXALPHA`` tag, and :math:`n(\\omega)` is the Bose-Einstein " +"distribution function." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:496 +msgid "" +"When ``CLASSICAL = 1`` is given in input, the expectation value of the " +"mean square displacement is computed using classical statistics, where " +"the :math:`Q_{\\boldsymbol{q}}` matrix is replaced by" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:498 +msgid "" +"Q_{\\boldsymbol{q},ij}^{[n]} = " +"\\frac{k_{B}T}{(\\omega_{\\boldsymbol{q}i}^{[n]})^{2}} \\delta_{ij}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:502 +#, python-brace-format +msgid "" +"The SCPH equation is solved on the irreducible :math:`\\boldsymbol{q}` " +"grid defined by the ``KMESH_INTERPOLATE`` tag. The " +":math:`\\boldsymbol{q}_{1}` grid in Eq. :eq:`scph_v_iter`, given by the " +"``KMESH_SCPH`` tag, can be finer than the :math:`\\boldsymbol{q}` grid. " +"After the SCPH iteration converges, the code computes the anharmonic " +"correction to the harmonic force constant :math:`\\Delta " +"D(\\boldsymbol{r}(\\ell))` as follows:" +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:506 +msgid "" +"&\\Delta D(\\boldsymbol{r}(\\ell)) = " +"\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}} \\Delta D(\\boldsymbol{q}) " +"e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell)}, \\\\\n" +"&\\Delta D(\\boldsymbol{q}) = D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - " +"D_{\\mathrm{Harmonic}}(\\boldsymbol{q}), \\\\\n" +"&D_{\\mathrm{SCPH}}(\\boldsymbol{q}) = " +"W_{\\boldsymbol{q}}C_{\\boldsymbol{q}}^{[n]}\\Lambda_{\\boldsymbol{q}}^{[n]}C_{\\boldsymbol{q}}^{[n]\\dagger}W_{\\boldsymbol{q}}^{\\dagger}." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:512 +#, python-brace-format +msgid "" +":math:`\\Delta D(\\boldsymbol{r}(\\ell))` is saved in " +"``PREFIX.scph_dfc2``." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:514 +msgid "" +"The most computationally expensive part is the calculation of matrix " +"elements of :math:`F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell}`. When" +" ``SELF_OFFDIAG = 0`` (default), the code only computes the elements of " +":math:`F_{\\boldsymbol{q}\\boldsymbol{q}_{1},iikk}`. Therefore, the " +"computational complexity is " +":math:`\\mathcal{O}(N_{q}^{\\mathrm{irred.}}N_{q_{1}}m^{2})`. When " +"``SELF_OFFDIAG = 1``, the off-diagonal elements are also calculated, and " +"the computational complexity is " +":math:`\\mathcal{O}(N_{q}^{\\mathrm{irred.}}N_{q_{1}}m^{4})`." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:523 +msgid "" +"K\\. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. **81**, 3298 " +"(1998)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:525 +msgid "Y\\. Wang *et al.*, J. Phys.: Condens. Matter **22**, 202201 (2010)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:527 +msgid "J\\. Hafner and M. Krajci, J. Phys.: Condens. Matter **5**, 2489 (1993)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:529 +msgid "S\\. -I. Tamura, Phys. Rev. B **27**, 858 (1983)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:531 +msgid "" +"P\\. E. Bl\\ |umulaut_o|\\ chl, O. Jepsen, and O. K. Andersen, Phys. Rev." +" B **49**, 16223 (1994)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:533 +msgid "T\\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**, 054301 (2015)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:535 +msgid "" +"Y\\. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials " +"**3**, 033601 (2019)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:537 +msgid "M\\. Simoncelli, N. Marzari, and F. Mauri, Nat. Phys. **15**, 809 (2019)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:539 +msgid "P\\. B. Allen and J. L. Feldman, Phys. Rev. B **48**, 12581 (1993)." +msgstr "" + +#: ../../source/anphondir/formalism_anphon.rst:541 +msgid "X\\. Gonze and C. Lee, Phys. Rev. B **55**, 10355 (1997)." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po b/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po new file mode 100644 index 00000000..5641edad --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po @@ -0,0 +1,2158 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/anphondir/inputanphon.rst:5 +msgid "ANPHON: Input files" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:8 +msgid "Format of input files" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:10 +msgid "Each input file should consist of entry fields. Available entry fields are" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:13 +msgid "" +"**&general**, **&cell**, **&scph**, **&qha**, **&relax**, **&kpoint**, " +"**&strain**, **&displace**, **&analysis**, and **&kappa**." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:15 +msgid "" +"The format of the input file is the same as that of *alm* which can be " +"found :ref:`here `." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:21 +msgid "List of supported input variables" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid "**&general**" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`BCONNECT `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`BORNINFO `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`BORNSYM `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`CLASSICAL `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`EMIN `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`EPSILON `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`FC2FILE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`FCSFILE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ISMEAR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KD `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MASS `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MODE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`NA_SIGMA `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`NONANALYTIC `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PREFIX `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PRINTSYM `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RESTART `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`TMIN `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`TOLERANCE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`TRISYM `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid "**&scph**" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`BUBBLE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`IALGO `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KMESH_INTERPOLATE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KMESH_SCPH `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`LOWER_TEMP `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MAXITER `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MIXALPHA `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RELAX_STR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RESTART_SCPH `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`SELF_OFFDIAG `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`TOL_SCPH `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`WARMSTART `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid "**&qha**" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KMESH_INTERPOLATE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KMESH_QHA `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`LOWER_TEMP `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`QHA_SCHEME `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RELAX_STR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid "**&relax**" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ADD_HESS_DIAG `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ALPHA_STEEPEST_DECENT `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`CELL_CONV_TOL `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`COOLING_U0_INDEX `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`COOLING_U0_THR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`COORD_CONV_TOL `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MAX_STR_ITER `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MIXBETA_CELL `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`MIXBETA_COORD `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RELAX_ALGO `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RENORM_2TO1ST `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RENORM_34TO1ST `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`RENORM_3TO2ND `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`SET_INIT_STR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`STAT_PRESSURE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`STRAIN_IFC_DIR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid "**&analysis**" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ANIME `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ANIME_CELLSIZE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ANIME_FORMAT `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ANIME_FRAMES `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`GRUNEISEN `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PDOS `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PRINTEVEC `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PRINTMSD `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PRINTPR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PRINTVEL `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`PRINTXSF `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`SHIFT_UCORR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`SPS `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`TDOS `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`UCORR `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ZMODE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid "**&kappa**" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ISOFACT `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`ISOTOPE `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KAPPA_COHERENT `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1 +msgid ":ref:`KAPPA_SPEC `" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:56 +msgid "Description of input variables" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:59 +msgid "\"&general\"-field" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:63 +msgid "**PREFIX**-tag : Job prefix to be used for names of output files" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Default" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:65 +#: ../../source/anphondir/inputanphon.rst:86 +#: ../../source/anphondir/inputanphon.rst:95 +#: ../../source/anphondir/inputanphon.rst:115 +#: ../../source/anphondir/inputanphon.rst:129 +#: ../../source/anphondir/inputanphon.rst:192 +#: ../../source/anphondir/inputanphon.rst:354 +#: ../../source/anphondir/inputanphon.rst:365 +#: ../../source/anphondir/inputanphon.rst:512 +#: ../../source/anphondir/inputanphon.rst:524 +#: ../../source/anphondir/inputanphon.rst:813 +#: ../../source/anphondir/inputanphon.rst:1160 +#: ../../source/anphondir/inputanphon.rst:1183 +msgid "None" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Type" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:66 +#: ../../source/anphondir/inputanphon.rst:87 +#: ../../source/anphondir/inputanphon.rst:116 +#: ../../source/anphondir/inputanphon.rst:130 +#: ../../source/anphondir/inputanphon.rst:193 +#: ../../source/anphondir/inputanphon.rst:814 +#: ../../source/anphondir/inputanphon.rst:1195 +msgid "String" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:72 +msgid "**MODE**-tag = phonons | RTA" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:75 +msgid "phonons" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Calculate phonon dispersion relation, phonon DOS," +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Gr\\ |umulaut_u|\\ neisen parameters etc." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:78 +msgid "RTA" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Calculate phonon lifetimes and lattice thermal conductivity" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "based on the Boltzmann transport equation (BTE)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "with the relaxation time approximation (RTA)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:82 +msgid "SCPH" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Calculate temperature dependent phonon dispersion curves" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "by the self-consistent phonon method." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:93 +msgid "**KD**-tag : List of the atomic species" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:96 +msgid "Array of strings" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Example" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:97 +msgid "In the case of GaAs, it should be ``KD = Ga As``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:103 +msgid "" +"MASS-tag : List of atomic masses, one value per atomic species (in the " +"order of the ``KD``-tag)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:105 +msgid "Standard atomic weight of elements given by the ``KD``-tag" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:106 +msgid "Array of double" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:107 +msgid "" +"In the case of Bi\\ :sub:`2`\\ Te\\ :sub:`3`, ``MASS`` should be ``MASS =" +" 208.98 127.60``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:113 +msgid "" +"**FCSFILE**-tag : File (XML or HDF5) containing force constants generated" +" by the program *alm*" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Description" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:117 +msgid "" +"Either ``FCSFILE`` or ``FC2FILE`` must be given to start a phonon " +"calculation." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:121 +msgid "" +"``FCSFILE`` and ``FC2FILE`` replace the former ``FCSXML`` and ``FC2XML`` " +"tags, which are no longer accepted." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:127 +msgid "" +"FC2FILE-tag : File containing harmonic force constants for a different " +"supercell size" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:131 +msgid "" +"When ``FC2FILE`` is given, the harmonic force constants in this file are " +"used for calculating dynamical matrices. It is possible to use supercells" +" of different sizes for harmonic and anharmonic terms, which are " +"specified by ``FC2FILE`` and ``FCSFILE`` respectively. Analogously, " +"``FC3FILE`` and ``FC4FILE`` can be used to supply the cubic and quartic " +"force constants from separate files; when they are not given, the " +"corresponding terms are read from ``FCSFILE``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:137 +msgid "TOLERANCE-tag : Tolerance for finding symmetry operations" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:139 +msgid "1.0e-3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:140 +#: ../../source/anphondir/inputanphon.rst:183 +#: ../../source/anphondir/inputanphon.rst:217 +#: ../../source/anphondir/inputanphon.rst:226 +#: ../../source/anphondir/inputanphon.rst:252 +#: ../../source/anphondir/inputanphon.rst:392 +#: ../../source/anphondir/inputanphon.rst:402 +#: ../../source/anphondir/inputanphon.rst:607 +#: ../../source/anphondir/inputanphon.rst:631 +#: ../../source/anphondir/inputanphon.rst:645 +#: ../../source/anphondir/inputanphon.rst:657 +#: ../../source/anphondir/inputanphon.rst:668 +#: ../../source/anphondir/inputanphon.rst:679 +#: ../../source/anphondir/inputanphon.rst:724 +#: ../../source/anphondir/inputanphon.rst:738 +msgid "Double" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:146 +msgid "PRINTSYM-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:149 +#: ../../source/anphondir/inputanphon.rst:153 +#: ../../source/anphondir/inputanphon.rst:163 +#: ../../source/anphondir/inputanphon.rst:172 +#: ../../source/anphondir/inputanphon.rst:203 +#: ../../source/anphondir/inputanphon.rst:207 +#: ../../source/anphondir/inputanphon.rst:236 +#: ../../source/anphondir/inputanphon.rst:262 +#: ../../source/anphondir/inputanphon.rst:270 +#: ../../source/anphondir/inputanphon.rst:283 +#: ../../source/anphondir/inputanphon.rst:287 +#: ../../source/anphondir/inputanphon.rst:317 +#: ../../source/anphondir/inputanphon.rst:338 +#: ../../source/anphondir/inputanphon.rst:377 +#: ../../source/anphondir/inputanphon.rst:420 +#: ../../source/anphondir/inputanphon.rst:434 +#: ../../source/anphondir/inputanphon.rst:449 +#: ../../source/anphondir/inputanphon.rst:453 +#: ../../source/anphondir/inputanphon.rst:464 +#: ../../source/anphondir/inputanphon.rst:479 +#: ../../source/anphondir/inputanphon.rst:483 +#: ../../source/anphondir/inputanphon.rst:494 +#: ../../source/anphondir/inputanphon.rst:500 +#: ../../source/anphondir/inputanphon.rst:552 +#: ../../source/anphondir/inputanphon.rst:566 +#: ../../source/anphondir/inputanphon.rst:571 +#: ../../source/anphondir/inputanphon.rst:710 +#: ../../source/anphondir/inputanphon.rst:747 +#: ../../source/anphondir/inputanphon.rst:770 +#: ../../source/anphondir/inputanphon.rst:774 +#: ../../source/anphondir/inputanphon.rst:950 +#: ../../source/anphondir/inputanphon.rst:954 +#: ../../source/anphondir/inputanphon.rst:970 +#: ../../source/anphondir/inputanphon.rst:974 +#: ../../source/anphondir/inputanphon.rst:984 +#: ../../source/anphondir/inputanphon.rst:988 +#: ../../source/anphondir/inputanphon.rst:1000 +#: ../../source/anphondir/inputanphon.rst:1004 +#: ../../source/anphondir/inputanphon.rst:1015 +#: ../../source/anphondir/inputanphon.rst:1019 +#: ../../source/anphondir/inputanphon.rst:1030 +#: ../../source/anphondir/inputanphon.rst:1034 +#: ../../source/anphondir/inputanphon.rst:1045 +#: ../../source/anphondir/inputanphon.rst:1049 +#: ../../source/anphondir/inputanphon.rst:1064 +#: ../../source/anphondir/inputanphon.rst:1071 +#: ../../source/anphondir/inputanphon.rst:1083 +#: ../../source/anphondir/inputanphon.rst:1088 +#: ../../source/anphondir/inputanphon.rst:1100 +#: ../../source/anphondir/inputanphon.rst:1105 +#: ../../source/anphondir/inputanphon.rst:1127 +#: ../../source/anphondir/inputanphon.rst:1132 +#: ../../source/anphondir/inputanphon.rst:1210 +#: ../../source/anphondir/inputanphon.rst:1216 +#: ../../source/anphondir/inputanphon.rst:1232 +#: ../../source/anphondir/inputanphon.rst:1237 +#: ../../source/anphondir/inputanphon.rst:1249 +#: ../../source/anphondir/inputanphon.rst:1255 +msgid "0" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:149 +msgid "Symmetry operations won’t be saved in “SYMM_INFO_PRIM”" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:150 +#: ../../source/anphondir/inputanphon.rst:165 +#: ../../source/anphondir/inputanphon.rst:204 +#: ../../source/anphondir/inputanphon.rst:237 +#: ../../source/anphondir/inputanphon.rst:264 +#: ../../source/anphondir/inputanphon.rst:284 +#: ../../source/anphondir/inputanphon.rst:318 +#: ../../source/anphondir/inputanphon.rst:321 +#: ../../source/anphondir/inputanphon.rst:339 +#: ../../source/anphondir/inputanphon.rst:378 +#: ../../source/anphondir/inputanphon.rst:381 +#: ../../source/anphondir/inputanphon.rst:421 +#: ../../source/anphondir/inputanphon.rst:424 +#: ../../source/anphondir/inputanphon.rst:435 +#: ../../source/anphondir/inputanphon.rst:438 +#: ../../source/anphondir/inputanphon.rst:450 +#: ../../source/anphondir/inputanphon.rst:465 +#: ../../source/anphondir/inputanphon.rst:480 +#: ../../source/anphondir/inputanphon.rst:495 +#: ../../source/anphondir/inputanphon.rst:536 +#: ../../source/anphondir/inputanphon.rst:541 +#: ../../source/anphondir/inputanphon.rst:553 +#: ../../source/anphondir/inputanphon.rst:556 +#: ../../source/anphondir/inputanphon.rst:567 +#: ../../source/anphondir/inputanphon.rst:588 +#: ../../source/anphondir/inputanphon.rst:690 +#: ../../source/anphondir/inputanphon.rst:695 +#: ../../source/anphondir/inputanphon.rst:748 +#: ../../source/anphondir/inputanphon.rst:771 +#: ../../source/anphondir/inputanphon.rst:792 +#: ../../source/anphondir/inputanphon.rst:951 +#: ../../source/anphondir/inputanphon.rst:971 +#: ../../source/anphondir/inputanphon.rst:985 +#: ../../source/anphondir/inputanphon.rst:1001 +#: ../../source/anphondir/inputanphon.rst:1016 +#: ../../source/anphondir/inputanphon.rst:1031 +#: ../../source/anphondir/inputanphon.rst:1046 +#: ../../source/anphondir/inputanphon.rst:1065 +#: ../../source/anphondir/inputanphon.rst:1084 +#: ../../source/anphondir/inputanphon.rst:1101 +#: ../../source/anphondir/inputanphon.rst:1128 +#: ../../source/anphondir/inputanphon.rst:1211 +#: ../../source/anphondir/inputanphon.rst:1233 +#: ../../source/anphondir/inputanphon.rst:1250 +msgid "1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:150 +msgid "Symmetry operations will be saved in “SYMM_INFO_PRIM”" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "type" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:154 +#: ../../source/anphondir/inputanphon.rst:173 +#: ../../source/anphondir/inputanphon.rst:208 +#: ../../source/anphondir/inputanphon.rst:242 +#: ../../source/anphondir/inputanphon.rst:271 +#: ../../source/anphondir/inputanphon.rst:288 +#: ../../source/anphondir/inputanphon.rst:322 +#: ../../source/anphondir/inputanphon.rst:343 +#: ../../source/anphondir/inputanphon.rst:382 +#: ../../source/anphondir/inputanphon.rst:411 +#: ../../source/anphondir/inputanphon.rst:425 +#: ../../source/anphondir/inputanphon.rst:439 +#: ../../source/anphondir/inputanphon.rst:454 +#: ../../source/anphondir/inputanphon.rst:469 +#: ../../source/anphondir/inputanphon.rst:484 +#: ../../source/anphondir/inputanphon.rst:501 +#: ../../source/anphondir/inputanphon.rst:542 +#: ../../source/anphondir/inputanphon.rst:557 +#: ../../source/anphondir/inputanphon.rst:572 +#: ../../source/anphondir/inputanphon.rst:594 +#: ../../source/anphondir/inputanphon.rst:620 +#: ../../source/anphondir/inputanphon.rst:696 +#: ../../source/anphondir/inputanphon.rst:711 +#: ../../source/anphondir/inputanphon.rst:753 +#: ../../source/anphondir/inputanphon.rst:775 +#: ../../source/anphondir/inputanphon.rst:798 +#: ../../source/anphondir/inputanphon.rst:955 +#: ../../source/anphondir/inputanphon.rst:975 +#: ../../source/anphondir/inputanphon.rst:989 +#: ../../source/anphondir/inputanphon.rst:1005 +#: ../../source/anphondir/inputanphon.rst:1020 +#: ../../source/anphondir/inputanphon.rst:1035 +#: ../../source/anphondir/inputanphon.rst:1050 +#: ../../source/anphondir/inputanphon.rst:1072 +#: ../../source/anphondir/inputanphon.rst:1089 +#: ../../source/anphondir/inputanphon.rst:1106 +#: ../../source/anphondir/inputanphon.rst:1133 +#: ../../source/anphondir/inputanphon.rst:1175 +#: ../../source/anphondir/inputanphon.rst:1217 +#: ../../source/anphondir/inputanphon.rst:1238 +#: ../../source/anphondir/inputanphon.rst:1256 +msgid "Integer" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:160 +msgid "NONANALYTIC-tag = 0 | 1 | 2 | 3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Non-analytic correction is not considered." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "" +"Include the non-analytic correction by the damping method proposed by " +"Parlinski." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:167 +#: ../../source/anphondir/inputanphon.rst:238 +#: ../../source/anphondir/inputanphon.rst:266 +#: ../../source/anphondir/inputanphon.rst:496 +#: ../../source/anphondir/inputanphon.rst:537 +#: ../../source/anphondir/inputanphon.rst:568 +#: ../../source/anphondir/inputanphon.rst:589 +#: ../../source/anphondir/inputanphon.rst:593 +#: ../../source/anphondir/inputanphon.rst:691 +#: ../../source/anphondir/inputanphon.rst:749 +#: ../../source/anphondir/inputanphon.rst:752 +#: ../../source/anphondir/inputanphon.rst:793 +#: ../../source/anphondir/inputanphon.rst:797 +#: ../../source/anphondir/inputanphon.rst:1067 +#: ../../source/anphondir/inputanphon.rst:1212 +#: ../../source/anphondir/inputanphon.rst:1251 +msgid "2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Include the non-analytic correction by the mixed-space approach" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:169 +#: ../../source/anphondir/inputanphon.rst:497 +#: ../../source/anphondir/inputanphon.rst:538 +#: ../../source/anphondir/inputanphon.rst:590 +#: ../../source/anphondir/inputanphon.rst:692 +#: ../../source/anphondir/inputanphon.rst:794 +msgid "3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Include the non-analytic correction by the Ewald method" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:174 +msgid "" +"When ``NONANALYTIC > 0``, appropriate ``BORNINFO`` needs to be given. If " +"``NONANALYTIC = 1``, one may need to adjust the ``NA_SIGMA`` value to " +"obtain reasonably smooth dispersion curves." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:180 +msgid "NA_SIGMA-tag : Damping factor for the non-analytic term" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:182 +#: ../../source/anphondir/inputanphon.rst:401 +msgid "0.1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:184 +msgid "" +"Used when ``NONANALYTIC = 1``. The definition of ``NA_SIGMA`` is " +"described in the formalism section." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:190 +msgid "" +"BORNINFO-tag : File containing the macroscopic dielectric tensor and Born" +" effective charges for the non-analytic correction" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:194 +msgid "" +"The details of the file format can be found :ref:`here " +"`." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:200 +msgid "BORNSYM-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:203 +msgid "Do not symmetrize Born effective charges" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:204 +msgid "Symmetrize Born effective charges by using point group symmetry" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:214 +msgid "TMIN, TMAX, DT-tags : Temperature range and its stride in units of Kelvin" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:216 +msgid "``TMIN = 0``, ``TMAX = 1000``, ``DT = 10``" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:223 +msgid "" +"EMIN, EMAX, DELTA_E-tags : Energy range and its stride in units of kayser" +" (cm\\ :sup:`-1`)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:225 +msgid "" +"``EMIN`` and ``EMAX`` are set automatically from the eigenfrequencies as " +"of ver. 1.5.0. The default value for ``DELTA_E`` is 10.0." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:232 +msgid "ISMEAR-tag = -1 | 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:235 +#: ../../source/anphondir/inputanphon.rst:241 +msgid "-1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:235 +msgid "Tetrahedron method" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:236 +msgid "Lorentzian smearing with width of ``EPSILON``" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:237 +msgid "Gaussian smearing with width of ``EPSILON``" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:238 +msgid "Adaptive Gaussian smearing" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:243 +msgid "``ISMEAR`` specifies the method for Brillouin zone integration" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:249 +msgid "EPSILON-tag : Smearing width in units of Kayser (cm\\ :sup:`-1`)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:251 +msgid "10.0" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:253 +msgid "This variable is neglected when ``ISMEAR = -1``" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:259 +msgid "BCONNECT-tag = 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Phonon band is saved without change (sorted in order of energy)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Phonon band is connected by using the similarity of eigenvectors." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Same as ``BCONNECT=1``. In addition, information about the connectivity is" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "saved as ``PREFIX.connection``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:272 +msgid "The algorithm for connecting a band structure is described here_." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:280 +msgid "CLASSICAL-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:283 +msgid "Use quantum statistics (default)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:284 +msgid "Use classical statistics" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:289 +msgid "" +"When ``CLASSICAL = 1``, all thermodynamic functions including the " +"occupation function, heat capacity, and mean square displacements are " +"calculated using the classical formulae. This option may be useful when " +"comparing the lattice dynamics and molecular dynamics results." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:292 +msgid "Comparison of quantum and classical values" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:295 +msgid "Function" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:296 +msgid "Quantum (``CLASSICAL = 0``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:297 +msgid "Classical (``CLASSICAL = 1``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:298 +msgid "Occupation number" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:299 +#, python-brace-format +msgid "" +":math:`\\displaystyle n_\\mathrm{B}=\\frac{1}{\\exp(\\beta\\hbar\\omega) " +"- 1}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:300 +#, python-brace-format +msgid ":math:`\\displaystyle n_\\mathrm{C}=\\frac{1}{\\beta\\hbar\\omega}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:301 +msgid "Mode specific heat" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:302 +msgid "" +":math:`\\displaystyle c_{q} = " +"k_{\\mathrm{B}}\\left[\\frac{\\beta\\hbar\\omega_q}{2}\\mathrm{csch}\\bigg({\\frac{\\beta\\hbar\\omega_q}{2}}\\bigg)\\right]^2`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:303 +msgid ":math:`\\displaystyle c_{q} = k_{\\mathrm{B}}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:304 +msgid "MSD of normal mode :math:`\\braket{Q^{*}_qQ_q}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:305 +msgid ":math:`\\displaystyle \\frac{\\hbar (1 + n_{\\mathrm{B}})}{2\\omega_q}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:306 +msgid ":math:`\\displaystyle \\frac{1}{\\beta\\omega_{q}^{2}}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:314 +msgid "" +"TRISYM-tag : Flag to use symmetry operations to reduce the number of " +"triples of :math:`k` points for self-energy calculations" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:317 +msgid "Symmetry will not be used" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:318 +msgid "Use symmetry to reduce triples of :math:`k` points" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:323 +msgid "This variable is used only when ``MODE = RTA``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:327 +msgid "" +"``TRISYM = 1`` can reduce the computational cost, but phonon linewidth " +"stored to the file ``PREFIX``.result needs to be averaged at points of " +"degeneracy. For that purpose, a subsidiary program ``analyze_phonons.py``" +" should be used." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:335 +msgid "RESTART-tag : Flag to restart the calculation when ``MODE = RTA``" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:338 +msgid "Calculate from scratch" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:339 +msgid "Restart from the existing file" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:342 +msgid "1 if there is a file named ``PREFIX``.result; 0 otherwise" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:348 +msgid "\"&scph\"-field (Read only when ``MODE = SCPH``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:352 +#: ../../source/anphondir/inputanphon.rst:510 +msgid "KMESH_INTERPOLATE-tag = k1, k2, k3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:355 +#: ../../source/anphondir/inputanphon.rst:366 +#: ../../source/anphondir/inputanphon.rst:513 +#: ../../source/anphondir/inputanphon.rst:525 +#: ../../source/anphondir/inputanphon.rst:1117 +#: ../../source/anphondir/inputanphon.rst:1184 +msgid "Array of integers" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:356 +msgid "" +"In the iteration process of the SCPH equation, the interpolation is done " +"using the :math:`k` mesh defined by ``KMESH_INTERPOLATE``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:363 +msgid "KMESH_SCPH-tag = k1, k2, k3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:367 +msgid "" +"This :math:`k` mesh is used for the inner loop of the SCPH equation. Each" +" value of ``KMESH_SCPH`` must be equal to or a multiple of the number of " +"``KMESH_INTERPOLATE`` in the same direction." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:374 +msgid "SELF_OFFDIAG-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:377 +msgid "" +"Neglect the off-diagonal elements of the loop diagram in the SCPH " +"calculation" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:378 +msgid "" +"Consider the off-diagonal elements of the loop diagram in the SCPH " +"calculation" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:383 +msgid "``SELF_OFFDIAG = 1`` is more accurate, but expensive." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:389 +msgid "TOL_SCPH-tag: Stopping criterion of the SCPH iteration" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:391 +msgid "1.0e-10" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:393 +msgid "" +"The SCPH iteration stops when both :math:`[\\frac{1}{N_{q}}\\sum_{q} " +"(\\Omega_{q}^{(i)}-\\Omega_{q}^{(i-1)})^{2}]^{1/2}` < ``TOL_SCPH`` and " +":math:`(\\Omega_{q}^{(i)})^{2} \\geq 0 \\; (\\forall q)` are satisfied. " +"Here, :math:`\\Omega_{q}^{(i)}` is the anharmonic phonon frequency in the" +" :math:`i`\\ th iteration and :math:`q` is the phonon modes at the " +"irreducible momentum grid of ``KMESH_INTERPOLATE``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:399 +msgid "MIXALPHA-tag: Mixing parameter used in the SCPH iteration" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:408 +msgid "MAXITER-tag: Maximum number of the SCPH iteration" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:410 +msgid "1000" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:417 +#: ../../source/anphondir/inputanphon.rst:549 +msgid "LOWER_TEMP-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:420 +msgid "" +"The SCPH iteration starts from ``TMIN`` and proceeds to ``TMAX``. (Raise " +"the temperature)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:421 +msgid "" +"The SCPH iteration starts from ``TMAX`` and proceeds to ``TMIN``. (Lower " +"the temperature)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:431 +msgid "WARMSTART-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:434 +msgid "SCPH iteration is initialized by harmonic frequencies and eigenvectors" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:435 +msgid "SCPH iteration is initialized by the solution of the previous temperature" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:440 +msgid "``WARMSTART = 1`` usually improves the convergence." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:446 +msgid "IALGO-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:449 +msgid "MPI parallelization for the :math:`k` point" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:450 +msgid "MPI parallelization for the phonon branch" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:455 +msgid "" +"Use ``IALGO = 1`` when the primitive cell contains many atoms and the " +"number of :math:`k` points is small." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:461 +msgid "RESTART_SCPH-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:464 +msgid "Perform a SCPH calculation from scratch" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:465 +msgid "Skip a SCPH iteration by loading a precalculated result" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:468 +msgid "" +"1 if the file ``PREFIX.scph_dymat`` exists in the working directory; 0 " +"otherwise" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:476 +msgid "BUBBLE-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:479 +msgid "No bubble correction to the dynamical matrix" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:480 +msgid "Calculate bubble correction on top of the SCPH dynamical matrix" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:491 +msgid "RELAX_STR-tag = 0 | 1 | 2 | 3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:494 +msgid "Don't relax the crystal structure (not supported when ``MODE = QHA``)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:495 +#: ../../source/anphondir/inputanphon.rst:536 +msgid "Relax atomic positions." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:496 +#: ../../source/anphondir/inputanphon.rst:537 +msgid "Relax both atomic positions and the shape of the unit cell." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:497 +#: ../../source/anphondir/inputanphon.rst:538 +msgid "Lowest-order perturbation theory (not supported when ``MODE = SCPH``)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:506 +msgid "\"&qha\"-field (Read only when ``MODE = QHA``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:514 +msgid "" +"In the structural optimization based on quasiharmonic approximation " +"(QHA), the interpolation is done using the :math:`k` mesh defined by " +"``KMESH_INTERPOLATE``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:522 +msgid "KMESH_QHA-tag = k1, k2, k3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:526 +msgid "" +"This :math:`k` mesh is used for the QHA-based structural optimization. " +"Each value of ``KMESH_QHA`` must be equal to or a multiple of the number " +"of ``KMESH_INTERPOLATE`` in the same direction." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:533 +msgid "RELAX_STR-tag = 1 | 2 | 3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:543 +msgid "``RELAX_STR = 0`` is not supported when ``MODE = QHA``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:552 +msgid "" +"The structural optimization starts from ``TMIN`` and proceeds to " +"``TMAX``. (Raise the temperature)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:553 +msgid "" +"The structural optimization starts from ``TMAX`` and proceeds to " +"``TMIN``. (Lower the temperature)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:563 +msgid "QHA_SCHEME-tag = 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:566 +msgid "Full optimization within QHA." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:567 +msgid "zero-static internal stress approximation (ZSISA)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:568 +msgid "volumetric ZSISA (v-ZSISA)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:574 +msgid "This option is used only when ``mode = QHA`` and ``RELAX_STR = 2``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:581 +msgid "\"&relax\"-field (Read only when ``RELAX_STR != 0``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:585 +msgid "RELAX_ALGO-tag = 1 | 2 | 3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:588 +msgid "Steepest descent (not recommended)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:589 +msgid "Newton-like method" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:590 +msgid "BFGS + GDIIS" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:596 +msgid "" +"Algorithm to update the crystal structure in structural optimization. " +"This option is used only when ``RELAX_STR = 1, 2``. ``RELAX_ALGO = 1`` " +"works properly only when the unit cell is fixed (``RELAX_STR = 1``)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:604 +msgid "" +"ALPHA_STEEPEST_DECENT-tag: Coefficient of steepest descent in structural " +"optimization" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:606 +msgid "1.0e4" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:609 +#, python-brace-format +msgid "" +":math:`\\alpha` coefficient in structural optimization with the steepest-" +"descent algorithm. The unit is [:math:`m_e a_B^2/(2\\text{Ry})`]. This " +"option is used only when ``RELAX_ALGO = 1``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:617 +msgid "MAX_STR_ITER-tag: Maximum number of structure updates." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:619 +msgid "100" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:622 +#: ../../source/anphondir/inputanphon.rst:659 +msgid "This option is used only when ``RELAX_STR = 1, 2``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:628 +msgid "" +"ADD_HESS_DIAG-tag: Correction to the estimated Hessian of free energy in " +"units of kayser (cm\\ :sup:`-1`)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:630 +msgid "100.0" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:633 +msgid "" +"The squared ``ADD_HESS_DIAG`` is added to the diagonal components of " +"estimated Hessians, which is used to update crystal structures in " +"structural optimization. ``ADD_HESS_DIAG`` makes the calculation more " +"robust in the presence of soft modes near the structural phase " +"transition, but setting large values will make the convergence slower. " +"This option is used only when ``RELAX_ALGO = 2``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:642 +msgid "" +"COORD_CONV_TOL-tag: Threshold of convergence for atomic positions in " +"structural optimization." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:644 +#: ../../source/anphondir/inputanphon.rst:667 +msgid "1.0e-5" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:647 +msgid "" +"The value is interpreted in units of Bohr. This option is used only when " +"``RELAX_STR = 1, 2``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:654 +msgid "" +"MIXBETA_COORD-tag: Mixing coefficient for atomic positions in structure " +"updates." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:656 +#: ../../source/anphondir/inputanphon.rst:678 +msgid "0.5" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:665 +#, python-brace-format +msgid "" +"CELL_CONV_TOL-tag: Threshold of convergence for displacement gradient " +"tensor :math:`u_{\\mu \\nu}` in structural optimization." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:670 +#: ../../source/anphondir/inputanphon.rst:681 +msgid "This option is used only when ``RELAX_STR = 2``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:676 +#, python-brace-format +msgid "" +"MIXBETA_CELL-tag: Mixing coefficient for displacement gradient tensor " +":math:`u_{\\mu \\nu}` in structure updates." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:687 +msgid "SET_INIT_STR-tag = 1 | 2 | 3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:690 +msgid "Set initial structure from the input file at each temperature." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:691 +msgid "Start from the crystal structure of the previous temperature." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:692 +msgid "" +"Start from the crystal structure of the previous temperature in low-" +"symmetry phase." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:698 +msgid "" +"This option specifies how to set the initial structure of structural " +"optimization at different temperatures. This option is used when " +"``RELAX_STR = 1, 2``. In all options, the initial structure at the " +"initial temperature is set from the input file. The initial structure of " +"the input file is read from the ``&strain`` and ``&displace`` field. When" +" ``SET_INIT_STR = 3``, the initial displacement from the input file is " +"used if the crystal structure converges to the high-symmetry phase at the" +" previous temperature. The criterion to distinguish low-symmetry and " +"high-symmetry phases is explained in :ref:`COOLING_U0_THR " +"`." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:708 +msgid "" +"COOLING_U0_INDEX-tag = 0 | 1 | ... | 3N-1 (N : the number of atoms in the" +" unit cell)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:713 +msgid "" +"Specify as :math:`3\\times\\alpha + \\mu`. Here, :math:`\\alpha` denotes " +"the atom index in the primitive cell and :math:`\\mu` is the xyz index, " +"where both indices are zero-indexed. See the description of " +":ref:`COOLING_U0_THR ` for details. This option is" +" used only when ``SET_INIT_STR = 3``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:721 +msgid "" +"COOLING_U0_THR-tag: Threshold to judge high-symmetry phase in structural " +"optimization [Bohr]." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:723 +msgid "0.001" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:726 +#, python-brace-format +msgid "" +"The crystal structure is judged to be back to the high-symmetry phase if " +":math:`u^{(0)}` [``COOLING_U0_INDEX``] < ``COOLING_U0_THR``. This option " +"is useful in cooling calculations because small displacements from the " +"high-symmetry structure are required to induce spontaneous symmetry " +"breaking. This option is used only when ``SET_INIT_STR = 3``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:735 +msgid "STAT_PRESSURE-tag: Hydrostatic pressure in GPa." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:737 +msgid "0.0" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:744 +msgid "RENORM_2TO1ST-tag = 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:747 +#: ../../source/anphondir/inputanphon.rst:770 +msgid "Set zero." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:748 +msgid "Real-space IFC renormalization. (not recommended)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:749 +msgid "Finite difference method with respect to strain." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:755 +msgid "" +"This option specifies the method to calculate first-order derivatives of " +"first-order IFCs with respect to strain" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:757 +msgid "" +":math:`\\frac{\\partial \\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 " +"\\nu_1} }`." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:759 +msgid "" +"This option is used only when ``RELAX_STR = 2, 3``. Note that " +"``RENORM_2TO1ST = 1`` requires rotational invariance on IFCs, which is " +"not checked in the program ANPHON. ``RENORM_2TO1ST = 0`` can be used for " +"high-symmetry materials in which strain-force coupling is zero, which the" +" user needs to confirm." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:767 +msgid "RENORM_34TO1ST-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:771 +#: ../../source/anphondir/inputanphon.rst:792 +msgid "Real-space IFC renormalization." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:777 +msgid "" +"This option specifies the method to calculate second and higher-order " +"derivatives of first-order IFCs with respect to strain." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:779 +msgid "" +":math:`\\frac{\\partial^2 \\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 " +"\\nu_1} \\partial u_{\\mu_2 \\nu_2}}`, :math:`\\frac{\\partial^3 " +"\\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 " +"\\nu_2} \\partial u_{\\mu_3 \\nu_3}}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:782 +msgid "" +"This option is used only when ``RELAX_STR = 2, 3``. Note that " +"``RENORM_34TO1ST = 1`` requires rotational invariance on IFCs, which the " +"user needs to confirm." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:789 +msgid "RENORM_3TO2ND-tag = 1 | 2 | 3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:793 +msgid "Finite difference method (Read input from all six strain patterns)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:794 +msgid "Finite difference method (Read input from specified strain patterns)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:800 +msgid "" +"This option specifies the method to calculate first-order derivatives of " +"harmonic IFCs with respect to strain." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:802 +msgid "" +":math:`\\frac{\\partial \\Phi_{\\mu_1 \\mu_2}(0\\alpha_1, R " +"\\alpha_2)}{\\partial u_{\\mu \\nu}}`" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:804 +msgid "" +"This option is used only when ``RELAX_STR = 2, 3``. To use " +"``RENORM_3TO2ND = 3``, the entries of the rotation matrices of ALL the " +"space-group operations must be either 0 or :math:`\\pm` 1 in Cartesian " +"representation." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:811 +msgid "STRAIN_IFC_DIR-tag: Directory name of the inputs of strain-IFC couplings." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:816 +msgid "" +"When ``RENORM_2TO1ST = 2`` or ``RENORM_3TO2ND = 3``, the input files of " +"the strain-IFC couplings must be given properly in this directory." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:823 +msgid "\"&cell\"-field" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:825 +msgid "Please specify the cell parameters of the *primitive cell* as::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:834 +#, python-brace-format +msgid "" +"The cell parameters are then given by :math:`\\vec{a}_{1} = a \\times " +"(a_{11}, a_{12}, a_{13})`, :math:`\\vec{a}_{2} = a \\times (a_{21}, " +"a_{22}, a_{23})`, and :math:`\\vec{a}_{3} = a \\times (a_{31}, a_{32}, " +"a_{33})`." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:839 +#, python-brace-format +msgid "" +"The lattice constant :math:`a` must be consistent with the value used for" +" the program *alm*. For example, if one used :math:`a = 20.4 a_{0}` for a" +" 2x2x2 supercell of Si, one should use :math:`a = 10.2 a_{0}` here for " +"the primitive cell." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:846 +msgid "\"&kpoint\"-field" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:848 +msgid "" +"This entry field is used to specify the list of :math:`k` points to be " +"calculated. The first entry **KPMODE** specifies the types of calculation" +" which is followed by detailed entries." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:851 +msgid "**KPMODE = 0** : Calculate phonon frequencies at given :math:`k` points" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:853 +msgid "" +"For example, if one wants to calculate phonon frequencies at Gamma (0, 0," +" 0) and X (0, 1/2, 1/2) of an FCC crystal, the ``&kpoint`` entry should " +"be written as ::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:863 +msgid "**KPMODE = 1** : Band dispersion calculation" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:865 +msgid "" +"For example, if one wants to calculate phonon dispersion relations along " +"G\\-K\\-X\\-G\\-L of a FCC crystal, the ``&kpoint`` entry should be " +"written as follows::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:876 +msgid "" +"The 1st and 5th columns specify the character of Brillouin zone edges, " +"which are followed by fractional coordinates of each point. The last " +"column indicates the number of sampling points." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:880 +msgid "" +"**KPMODE = 2** : Uniform :math:`k` grid for phonon DOS and thermal " +"conductivity" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:882 +msgid "" +"In order to perform a calculation with 20x20x20 :math:`k` grid, the entry" +" should be ::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:893 +msgid "\"&strain\"-field (Read only when ``RELAX_STR = 2``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:895 +#, python-brace-format +msgid "" +"Please specify the initial displacement gradient tensor :math:`u_{\\mu " +"\\nu}` for structural optimization as ::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:903 +msgid "Note that the user needs to give a symmetric matrix." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:906 +msgid "\"&displace\"-field (Read only when ``RELAX_STR = 1, 2``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:908 +#, python-brace-format +msgid "" +"Please specify the initial atomic displacements :math:`u^{(0)}_{\\alpha " +"\\mu}` [Bohr]." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:910 +msgid "**DISPMODE = 0** : Fractional coordinate representation" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:912 +msgid "" +"The ``&displace`` entry should be written as follows. The first four " +"lines after DISPMODE (= 0) specifies the unit cell, whose format is the " +"same as the ``&cell`` field. Note that the unit cell in the ``&displace``" +" field is used only for transforming the input to the real space " +"representation. Thus, the unit cell here does not need to be commensurate" +" with the primitive cell or some supercells." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:916 +msgid "" +"u_ij is the j-th component of the displacement of i-th atom in the " +"primitive cell in fractional coordinate representation. ::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:929 +msgid "**DISPMODE = 1** : Cartesian coordinate representation" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:931 +msgid "" +"Each line after DISPMODE (= 1) specifies the initial atomic displacement " +"in Cartesian representation. u_ij is the j component of the displacement " +"of i-th atom in the primitive cell. ::" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:943 +msgid "\"&analysis\"-field" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:947 +msgid "GRUNEISEN-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:950 +msgid "Gr\\ |umulaut_u|\\ neisen parameters will not be calculated" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:951 +msgid "Gr\\ |umulaut_u|\\ neisen parameters will be stored" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:956 +msgid "" +"When ``MODE = phonons`` and ``GRUNEISEN = 1``, Gr\\ |umulaut_u|\\ neisen " +"parameters will be stored in ``PREFIX``.gruneisen (*KPMODE* = 1) or " +"``PREFIX``.gru_all (*KPMODE* = 2)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:960 +msgid "" +"To compute Gr\\ |umulaut_u|\\ neisen parameters, cubic force constants " +"must be contained in the ``FCSFILE`` file." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:967 +msgid "PRINTEVEC-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:970 +msgid "Do not print phonon eigenvectors" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:971 +msgid "Print phonon eigenvectors in the ``PREFIX``.evec file" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:981 +msgid "PRINTXSF-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:984 +msgid "Do not save an AXSF file" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:985 +msgid "Create an AXSF file ``PREFIX``.axsf" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:990 +msgid "" +"This is to visualize the direction of vibrational modes at gamma (0, 0, " +"0) by XCrySDen. This option is valid only when ``MODE = phonons``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:997 +msgid "PRINTVEL-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1000 +msgid "Do not print group velocity" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1001 +msgid "Store phonon velocities to a file" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1006 +msgid "" +"When ``MODE = phonons`` and ``PRINTVEL = 1``, group velocities of phonons" +" will be stored in ``PREFIX``.phvel (*KPMODE* = 1) or " +"``PREFIX``.phvel_all (*KPMODE* = 2)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1012 +msgid "PRINTMSD-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1015 +msgid "Do not print mean-square-displacement (MSD) of atoms" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1016 +msgid "Save MSD of atoms to the file ``PREFIX``.msd" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1021 +#: ../../source/anphondir/inputanphon.rst:1036 +#: ../../source/anphondir/inputanphon.rst:1051 +#: ../../source/anphondir/inputanphon.rst:1073 +msgid "This flag is available only when ``MODE = phonons`` and *KPMODE* = 2." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1027 +msgid "PDOS-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1030 +msgid "Only the total DOS will be printed in ``PREFIX``.dos" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1031 +msgid "Atom-projected phonon DOS will be stored in ``PREFIX``.dos" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1042 +msgid "TDOS-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1045 +msgid "Do not compute two-phonon DOS" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1046 +msgid "Two-phonon DOSs will be stored in ``PREFIX``.tdos" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1055 +msgid "Calculation of two-phonon DOS is computationally expensive." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1061 +msgid "SPS-tag = 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1064 +msgid "Do not compute scattering phase space" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Total and mode-decomposed scattering phase space involving" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "the three-phonon processes will be stored in ``PREFIX``.sps" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1067 +msgid "" +"Three-phonon scattering phase space with the Bose factor will be stored " +"in ``PREFIX``.sps_Bose" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1080 +msgid "PRINTPR-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1083 +msgid "Do not compute the (atomic) participation ratio" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Compute participation ratio and atomic participation ratio, which will be" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "stored in ``PREFIX``.pr and ``PREFIX``.apr respectively." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1090 +msgid "This flag is available when ``MODE = phonons``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1097 +msgid "UCORR-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1100 +#: ../../source/anphondir/inputanphon.rst:1127 +msgid "Do nothing" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Compute the displacement-displacement correlation function." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "The result is stored in ``PREFIX``.ucorr" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1107 +msgid "" +"The displacement-displacement correlation function involves two atoms. " +"The first atom is located in the primitive cell at the center " +"(shift1=[0,0,0]) and the second atom is located in the :math:`\\ell'`\\ " +"th cell. The translation vector to the :math:`\\ell'`\\ th cell can be " +"specified by the ``SHIFT_UCORR`` tag. This tag is effective only when " +"``MODE = phonons`` and *KPMODE* = 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1114 +msgid "SHIFT_UCORR-tag = l1, l2, l3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1116 +msgid "[0, 0, 0]" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1118 +#, python-brace-format +msgid "" +"This tag specifies the translation vector used for computing the " +"displacement-displacement (uu) correlation function. For example, if one " +"wants to compute the uu correlation function between an atom 1 in the " +"cell at the center and atom 2 in the neighboring cell at " +":math:`\\boldsymbol{r}(\\ell')=(1,0,0)`, ``SHIFT_UCORR`` should be set as" +" ``SHIFT_UCORR = 1 0 0``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1124 +msgid "ZMODE-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Compute the mode effective charges of the zone-center phonons." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "The result is stored in ``PREFIX``.zmode" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1134 +#, python-brace-format +msgid "" +"When ``MODE = phonons`` and ``ZMODE = 1``, the mode effective charges are" +" computed for the phonon modes at the Gamma point and saved in " +"``PREFIX``.zmode. The unit of the mode effective charge is :math:`e \\; " +"\\text{amu}^{-1/2}`." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1158 +msgid "ANIME-tag = k1, k2, k3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1161 +#: ../../source/anphondir/inputanphon.rst:1266 +msgid "Array of doubles" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1162 +msgid "" +"This tag is to animate vibrational mode. k1, k2, and k3 specify the " +"momentum of phonon modes to animate, which should be given in units of " +"the reciprocal lattice vector. For example, ``ANIME = 0.0 0.0 0.5`` will " +"animate phonon modes at (0, 0, 1/2). When ``ANIME`` is given, " +"``ANIME_CELLSIZE`` is also necessary. You can choose the format of " +"animation files, either AXSF or XYZ, by ``ANIME_FORMAT`` tag." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1172 +msgid "ANIME_FRAMES-tag: The number of frames saved in animation files" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1174 +msgid "20" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1181 +msgid "ANIME_CELLSIZE-tag = L1, L2, L3" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1185 +msgid "" +"This tag specifies the cell size for animation. L1, L2, and L3 should be " +"large enough to be commensurate with the reciprocal point given by the " +"``ANIME`` tag." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1192 +msgid "ANIME_FORMAT = xsf | xyz" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1194 +msgid "xyz" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1196 +msgid "" +"When ``ANIME_FORMAT = xsf``, ``PREFIX``.anime???.axsf files are created " +"for XcrySDen. When ``ANIME_FORMAT = xyz``, ``PREFIX``.anime???.xyz files " +"are created for VMD (and any other supporting software such as Jmol)." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1203 +msgid "\"&kappa\"-field (Read only when ``MODE = RTA``)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1207 +msgid "KAPPA_COHERENT-tag = 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1210 +msgid "Do not compute the coherent component of thermal conductivity" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1211 +msgid "" +"Compute the coherent component of thermal conductivity and save it in " +"``PREFIX``.kl_coherent." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "" +"In addition to above (``KAPPA_COHERENT = 1``), all elements of the " +"coherent term" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "are saved in ``PREFIX``.kc_elem." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1218 +msgid "" +"This flag is available when ``MODE = RTA``. For the theoretical details, " +"please see :ref:`this page `." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1222 +msgid "Still experimental. Please check the validity of results carefully." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1229 +msgid "KAPPA_SPEC-tag = 0 | 1" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1232 +msgid "Do not compute the thermal conductivity spectra" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1233 +msgid "" +"Compute the thermal conductivity spectra, which will be stored in " +"``PREFIX``.kl_spec" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1239 +msgid "This flag is available when ``MODE = RTA``." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1246 +msgid "ISOTOPE-tag = 0 | 1 | 2" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1249 +msgid "Do not consider phonon-isotope scatterings" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1250 +msgid "Consider phonon-isotope scatterings" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "Consider phonon-isotope scatterings as in ``ISOTOPE = 1`` and" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst +msgid "the calculated selfenergy is stored in ``PREFIX``.self_isotope" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1257 +msgid "" +"When ``MODE = RTA`` and ``ISOTOPE = 1 or 2``, phonon scatterings due to " +"isotopes will be considered perturbatively. ``ISOFACT`` should be " +"properly given." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1263 +msgid "" +"ISOFACT-tag : Isotope factor for each atomic species (in the order of the" +" ``KD``-tag)" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1265 +msgid "Automatically calculated from the ``KD`` tag" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1267 +#, python-brace-format +msgid "" +"Isotope factor is a dimensionless value defined by :math:`\\sum_{i} f_{i}" +" (1 - m_{i}/\\bar{m})^{2}`. Here, :math:`f_{i}` is the fraction of the " +":math:`i`\\ th isotope of an element having mass :math:`m_{i}`, and " +":math:`\\bar{m}=\\sum_{i}f_{i}m_{i}` is the average mass, respectively. " +"This quantity is equivalent to :math:`g_{2}` appearing in the original " +"paper by S. Tamura [Phys. Rev. B, 27, 858.]." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1278 +msgid "Format of BORNINFO" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1280 +#, python-brace-format +msgid "" +"When one wants to consider the LO-TO splitting near the :math:`\\Gamma` " +"point, it is necessary to set ``NONANALYTIC > 0`` and provide " +"``BORNINFO`` file containing dielectric tensor " +":math:`\\epsilon^{\\infty}` and Born effective charge :math:`Z^{*}`. In " +"``BORNINFO`` file, the dielectric tensor should be written in first 3 " +"lines which are followed by Born effective charge tensors for each atom " +"as the following." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1285 +#, python-brace-format +msgid "" +"\\begin{eqnarray*}\n" +" \\epsilon_{xx}^{\\infty} & \\epsilon_{xy}^{\\infty} & " +"\\epsilon_{xz}^{\\infty} \\\\\n" +" \\epsilon_{yx}^{\\infty} & \\epsilon_{yy}^{\\infty} & " +"\\epsilon_{yz}^{\\infty} \\\\\n" +" \\epsilon_{zx}^{\\infty} & \\epsilon_{zy}^{\\infty} & " +"\\epsilon_{zz}^{\\infty} \\\\\n" +" Z_{1,xx}^{*} & Z_{1,xy}^{*} & Z_{1,xz}^{*} \\\\\n" +" Z_{1,yx}^{*} & Z_{1,yy}^{*} & Z_{1,zz}^{*} \\\\\n" +" Z_{1,zx}^{*} & Z_{1,zy}^{*} & Z_{1,zz}^{*} \\\\\n" +" & \\vdots & \\\\\n" +" Z_{N_p,xx}^{*} & Z_{N_p,xy}^{*} & Z_{N_p,xz}^{*} \\\\\n" +" Z_{N_p,yx}^{*} & Z_{N_p,yy}^{*} & Z_{N_p,zz}^{*} \\\\\n" +" Z_{N_p,zx}^{*} & Z_{N_p,zy}^{*} & Z_{N_p,zz}^{*} \\\\\n" +"\\end{eqnarray*}" +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1301 +msgid "" +"Here, :math:`N_p` is the number of atoms contained in the *primitive " +"cell*." +msgstr "" + +#: ../../source/anphondir/inputanphon.rst:1305 +msgid "Please pay attention to the order of Born effective charges." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po b/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po new file mode 100644 index 00000000..322756a6 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po @@ -0,0 +1,412 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/anphondir/outputanphon.rst:2 +msgid "ANPHON: Output files" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:9 +msgid "``PREFIX``.bands" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:11 +msgid "" +"Phonon dispersion along given :math:`k` paths in units of cm :sup:`-1`. " +"Created when ``MODE = phonons`` with **KPMODE** = 1." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:14 +msgid "``PREFIX``.dos" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:16 +msgid "" +"Phonon density of states (DOS). Atom projected phonon DOSs are also " +"printed when ``PDOS = 1``. Created when ``MODE = phonons`` with " +"**KPMODE** = 2." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:19 +msgid "``PREFIX``.tdos" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:21 +msgid "" +"Two-phonon density of states for all irreducible :math:`k` points. " +"Created when ``MODE = phonons`` with **KPMODE** = 2 and ``TDOS = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:24 +msgid "``PREFIX``.thermo" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:26 +msgid "" +"Constant volume heat capacity, vibrational entropy, internal energy, and " +"vibrational free energy. Created when ``MODE = phonons`` with **KPMODE** " +"= 2. When ``FE_BUBBLE = 1`` is set in the **&analysis** field, an " +"additional bubble correction term to the vibrational free energy is also " +"calculated." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:31 +msgid "``PREFIX``.msd" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:33 +msgid "" +"Mean-square-displacements of atoms. Created when ``MODE = phonons`` with " +"**KPMODE** = 2 and ``PRINTMSD = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:36 +msgid "``PREFIX``.sps" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:38 +msgid "" +"Total and mode-decomposed scattering phase space. Created when ``MODE = " +"phonons`` with **KPMODE** = 2 and ``SPS = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:41 +msgid "``PREFIX``.pr" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:43 +msgid "" +"Participation ratio of every phonon mode. Created when ``MODE = phonons``" +" and ``PRINTPR = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:46 +msgid "``PREFIX``.apr" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:48 +msgid "" +"Atomic participation ratio of every phonon mode. Created when ``MODE = " +"phonons`` and ``PRINTPR = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:51 +msgid "``PREFIX``.phvel" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:53 +msgid "" +"Phonon group velocity along given :math:`k` paths. Created when ``MODE = " +"phonons`` with **KPMODE** = 1 and ``PRINTVEL = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:56 +msgid "``PREFIX``.phvel_all" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:58 +#, python-brace-format +msgid "" +"Magnitude of group velocity :math:`|\\boldsymbol{v}|` of all phonon modes" +" at the uniform :math:`k` grid. Created when ``MODE = phonons`` with " +"**KPMODE** = 2 and ``PRINTVEL = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:61 +msgid "``PREFIX``.evec, ``PREFIX``.band.evec, ``PREFIX``.mesh.evec" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:63 +msgid "" +"Eigenvalues and eigenvectors of dynamical matrices. Eigenvalues are " +"printed in Rydberg atomic units. Created when ``MODE = phonons`` with " +"``PRINTEVEC = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:67 +msgid "``PREFIX``.gruneisen" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:69 +msgid "" +"Gr\\ |umulaut_u|\\ neisen parameters along given :math:`k` paths. Created" +" when ``MODE = phonons`` with **KPMODE** = 1 and ``GRUNEISEN = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:73 +msgid "``PREFIX``.gru_all" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:75 +msgid "" +"Gr\\ |umulaut_u|\\ neisen parameters of all phonon modes at the uniform " +":math:`k` grid. Created when ``MODE = phonons`` with **KPMODE** = 2 and " +"``GRUNEISEN = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:79 +msgid "``PREFIX``.zmode" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:81 +msgid "" +"Mode effective charges of zone-center phonon modes. Created when ``MODE =" +" phonons`` with ``ZMODE = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:84 +msgid "``PREFIX``.axsf" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:86 +msgid "" +"Zone-center phonon modes with directions indicated by arrows. This file " +"can be visualized by XcrySDen. Created when ``MODE = phonons`` with " +"``PRINTXSF = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:90 +msgid "``PREFIX``.anime???.axsf and ``PREFIX``.anime???.xyz" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:92 +msgid "" +"Files for animating phonon modes. ??? is the mode number. Created when " +"``MODE = phonons`` with a proper ``ANIME``-tag. If ``ANIME_FORMAT = " +"xsf``, axsf files will be created which can be displayed by XcrySDen. If " +"``ANIME_FORMAT = xyz``, xyz files will be created which can be visualized" +" by VMD, Jmol, etc." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:99 +msgid "``PREFIX``.result" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:101 +msgid "" +"In this file, phonon frequency, group velocity, and anharmonic phonon " +"linewidths are printed. This file is updated during thermal conductivity " +"calculations (``MODE = RTA``). In addition, this file is read when the " +"restart mode is turned on (``RESTART = 1``)." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:105 +msgid "``PREFIX``.kl" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:107 +msgid "" +"Lattice thermal conductivity tensor (Peierls term). Created when ``MODE =" +" RTA``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:109 +msgid "``PREFIX``.kl_spec" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:111 +msgid "" +"Spectra of lattice thermal conductivity. Only diagonal components are " +"saved. Created when ``MODE = RTA`` and ``KAPPA_SPEC = 1``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:115 +msgid "``PREFIX``.kl_coherent" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:117 +msgid "" +"Coherent component of lattice thermal conductivity. Created when " +"``KAPPA_COHERENT > 0`` in ``MODE = RTA``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:120 +msgid "``PREFIX``.kc_elem" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:122 +msgid "" +"Momentum- and mode-decomposed contributions to the coherent components of" +" lattice thermal conductivity. Created when ``KAPPA_COHERENT = 2`` in " +"``MODE = RTA``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:126 +msgid "``PREFIX``.self_isotope" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:128 +msgid "" +"Phonon selfenergy due to isotope scatterings calculated by Tamura's " +"formula. Created when ``MODE = RTA`` and ``ISOTOPE = 2``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:133 +msgid "``PREFIX``.scph_dymat" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:135 +msgid "" +"Anharmonic dynamical matrix calculated on the :math:`k` grid defined by " +"the ``KMESH_INTERPOLATE`` tag. This file is used to restart the SCPH " +"calculation." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:138 +msgid "``PREFIX``.scph_bands" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:140 +msgid "Anharmonic phonon dispersion curves." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:142 +msgid "``PREFIX``.scph_dos" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:144 +msgid "" +"Anharmonic phonon DOS. Created when ``MODE = SCPH`` and ``DOS = 1`` with " +"**KPMODE** = 2." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:147 +msgid "``PREFIX``.scph_thermo" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:149 +msgid "" +"Constant volume heat capacity, vibrational entropy, and vibrational free " +"energy calculated based on the self-consistent phonon calculation. " +"Created when ``MODE = SCPH`` with **KPMODE** = 2." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:155 +msgid "``PREFIX``.scph_msd" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:157 +msgid "" +"Mean square displacement calculated within the SCPH theory. Created when " +"``MODE = SCPH`` and ``PRINTMSD = 1`` with **KPMODE** = 2." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:159 +msgid "``PREFIX``.scph_dfc2" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:161 +msgid "" +"This file contains :math:`\\Delta D(\\boldsymbol{q}) = " +"D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - " +"D_{\\mathrm{Harmonic}}(\\boldsymbol{q})`. For the definition, see the " +":ref:`formalism of the SCPH calculation `." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:166 +msgid "``PREFIX``.atom_disp" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:168 +#, python-brace-format +msgid "" +"Temperature-dependence of the atomic displacements " +":math:`u^{(0)}_{\\alpha \\mu}` in Cartesian representation. Created when " +"``MODE = SCPH`` and ``RELAX_STR != 0``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:170 +msgid "``PREFIX``.normal_disp" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:172 +#, python-brace-format +msgid "" +"Temperature-dependence of the atomic displacement " +":math:`q^{(0)}_{\\lambda}` in normal coordinate representation. Created " +"when ``MODE = SCPH`` and ``RELAX_STR != 0``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:174 +msgid "``PREFIX``.umn_tensor" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:176 +#, python-brace-format +msgid "" +"Temperature-dependence of the displacement gradient tensor :math:`u_{\\mu" +" \\nu}`. Created when ``MODE = SCPH`` and ``RELAX_STR = 2, -1, -2``." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:178 +msgid "``PREFIX``.V0" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:180 +msgid "" +"Temperature-dependent zero-th order IFC :math:`U_0`. Created when ``MODE " +"= SCPH`` and ``RELAX_STR != 0``. This file is used to restart the " +"SCPH/QHA + structural optimization." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:183 +msgid "``PREFIX``.renorm_harm_dymat" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:185 +msgid "" +"Renormalization of harmonic dynamical matrix by the structure change. " +"Created when ``MODE = SCPH`` and ``RELAX_STR != 0``. This file is used to" +" restart the SCPH/QHA + structural optimization." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:188 +msgid "step_q0.txt" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:190 +#, python-brace-format +msgid "" +"Record of atomic displacement :math:`q^{(0)}_{\\lambda}` at all steps of " +"structural optimization." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:192 +msgid "step_u0.txt" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:194 +#, python-brace-format +msgid "" +"Record of atomic displacements :math:`u^{(0)}_{\\alpha \\mu}` at all " +"steps of structural optimization." +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:196 +msgid "step_u_tensor.txt" +msgstr "" + +#: ../../source/anphondir/outputanphon.rst:198 +#, python-brace-format +msgid "" +"Record of displacement gradient tensor :math:`u_{\\mu \\nu}` at all steps" +" of structural optimization." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/download.po b/docs/source/locale/ja/LC_MESSAGES/download.po new file mode 100644 index 00000000..ddf11d24 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/download.po @@ -0,0 +1,42 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/download.rst:2 +msgid "Download" +msgstr "" + +#: ../../source/download.rst:4 +msgid "" +"You can download the latest and previous released versions of ALAMODE at " +"https://sourceforge.net/projects/alamode ." +msgstr "" + +#: ../../source/download.rst:7 +msgid "You can also download the package from the git repository as::" +msgstr "" + +#: ../../source/download.rst:13 +msgid "" +"Use the branch that corresponds to the documentation you are reading. For" +" the development documentation and the current GitHub workflow, this is " +"``2.0dev``." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/faq.po b/docs/source/locale/ja/LC_MESSAGES/faq.po new file mode 100644 index 00000000..ccfc00f9 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/faq.po @@ -0,0 +1,148 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/faq.rst:15 +msgid "Frequently Asked Questions (FAQ)" +msgstr "" + +#: ../../source/faq.rst:17 +msgid "" +":question:`The fitting error is very large (> 90%). Is it problematic? If" +" so, how can I reduce the error?`" +msgstr "" + +#: ../../source/faq.rst:19 +msgid "" +"The large fitting error can influence the accuracy of force constants. " +"The most likely reason of the large fitting error is the non-zero " +"residual forces in the original supercell structure (before making " +"displacements of atoms). Even when the structure optimization is " +"performed for a primitive cell with a relatively strict convergence " +"criteria, the atomic forces in the supercell structure, which is " +"generated from the primitive cell, may deviate from zero. To reduce the " +"error associated with the residual forces, please use the ``--offset`` " +"option of :red:`extract.py` when generating the displacement-force " +"datasets. For example, in the case of VASP calculator, please issue ::" +msgstr "" + +#: ../../source/faq.rst:24 +msgid "" +"Here, ``vasprun0.xml`` is the file obtained by running a VASP calculation" +" for the original supercell (``SPOSCAR``)." +msgstr "" + +#: ../../source/faq.rst:26 +msgid "" +"If the fitting error is still large after subtracting the offset " +"components, please consider the following points:" +msgstr "" + +#: ../../source/faq.rst:28 +msgid "" +"Please use ~15 decimal points for the fractional coordinates. For " +"example, 1/3 should be 0.33333333333333 instead of 0.33333." +msgstr "" + +#: ../../source/faq.rst:30 +msgid "Please check if the DFT calculation converges properly." +msgstr "" + +#: ../../source/faq.rst:32 +msgid "Use a smaller displacement magnitude." +msgstr "" + +#: ../../source/faq.rst:35 +msgid ":question:`How small the fitting error should be?`" +msgstr "" + +#: ../../source/faq.rst:37 +msgid "" +"It depends on the Taylor expansion potential and displacement magnitude " +"you choose." +msgstr "" + +#: ../../source/faq.rst:39 +#, python-format +msgid "" +"In the standard harmonic calculation where ``--mag=0.01`` is used in " +":red:`displace.py` and the all harmonic interactions are considered " +"(cutoff = None), the fitting error is usually less than 5% (~1--2% in " +"most cases)." +msgstr "" + +#: ../../source/faq.rst:41 +msgid "" +"In the calculation of third-order force constants with ``--mag=0.04``, " +"the fitting error should be small as well. Indeed, in many cases, we " +"obtain much smaller fitting errors (< 1%) than the harmonic case." +msgstr "" + +#: ../../source/faq.rst:43 +msgid "" +"In the temperature-dependent effective potential method, we try to fit " +"the harmonic potential to the displacement-force datasets sampled by ab " +"initio molecular dynamics at finite temperature. Therefore, the fitting " +"error tends to be much larger (> 10%)." +msgstr "" + +#: ../../source/faq.rst:46 +msgid ":question:`What value should I use for the cutoff radius?`" +msgstr "" + +#: ../../source/faq.rst:48 +msgid "" +"For the harmonic term, I would recommend using \"None\", which considers " +"all harmonic interactions inside the supercell. This choice does not " +"increase the computational costs that much because the number of " +"displacement patterns does not change. Also, the harmonic dynamical " +"matrix becomes exact at the commensurate q points only when the \"None\" " +"option is selected. (Giving a very large cutoff radius has the same " +"effect as giving \"None\".)" +msgstr "" + +#: ../../source/faq.rst:50 +msgid "" +"For the anharmonic terms, you will need to increase the cutoff radii " +"gradually and check the convergence of physical quantities, such as " +"thermal conductivity and free energy, with respect to the cutoff values. " +"In most cases, the cutoff radius of 10 Bohr is a good guess, but you may " +"need to use a larger value for polar materials. So be careful." +msgstr "" + +#: ../../source/faq.rst:52 +msgid "" +":question:`Why are the phonon dispersion curves discontinuous at the " +"Brillouin zone boundaries?`" +msgstr "" + +#: ../../source/faq.rst:54 +msgid "" +"Probably, you are wrongly using the supercell lattice vectors for the " +"``&cell`` field of the **anphon** code. If so, :red:`please use the " +"primitive lattice vectors` for **anphon**." +msgstr "" + +#: ../../source/faq.rst:58 +msgid "" +"For the ``&cell`` field of **alm**, you need to give the supercell " +"lattice vectors." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/index.po b/docs/source/locale/ja/LC_MESSAGES/index.po new file mode 100644 index 00000000..105ae3d0 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/index.po @@ -0,0 +1,45 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/index.rst:7 +msgid "ALAMODE" +msgstr "" + +#: ../../source/index.rst:11 +msgid "Users Guide" +msgstr "ユーザーガイド" + +#: ../../source/index.rst:30 +msgid "Indices and tables" +msgstr "" + +#: ../../source/index.rst:32 +msgid ":ref:`genindex`" +msgstr "" + +#: ../../source/index.rst:33 +msgid ":ref:`modindex`" +msgstr "" + +#: ../../source/index.rst:34 +msgid ":ref:`search`" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/install.po b/docs/source/locale/ja/LC_MESSAGES/install.po new file mode 100644 index 00000000..785b1154 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/install.po @@ -0,0 +1,537 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/install.rst:2 +msgid "Installation" +msgstr "" + +#: ../../source/install.rst:5 +msgid "Requirement" +msgstr "" + +#: ../../source/install.rst:8 +msgid "Mandatory requirements" +msgstr "" + +#: ../../source/install.rst:10 +msgid "C++ compiler (supporting the C++17 standard)" +msgstr "" + +#: ../../source/install.rst:11 +msgid "LAPACK and BLAS libraries" +msgstr "" + +#: ../../source/install.rst:12 +msgid "MPI library (OpenMPI, MPICH2, IntelMPI, etc.)" +msgstr "" + +#: ../../source/install.rst:13 +msgid "`Boost C++ library `_ (version >= 1.66)" +msgstr "" + +#: ../../source/install.rst:14 +msgid "`Eigen3 library `_" +msgstr "" + +#: ../../source/install.rst:15 +msgid "`spglib `_" +msgstr "" + +#: ../../source/install.rst:16 +msgid "`HDF5 library `_" +msgstr "" + +#: ../../source/install.rst:17 +msgid "`CMake `_ (version >= 3.17 and < 4.0)" +msgstr "" + +#: ../../source/install.rst:19 +msgid "No worries! All of these libraries can be installed easily by using conda." +msgstr "" + +#: ../../source/install.rst:21 +msgid "" +"In addition to the above requirements, users have to get and install a " +"first-principles package (such as VASP_, QUANTUM-ESPRESSO_, OpenMX_, or " +"xTAPP_) or another force field package (such as LAMMPS_) by themselves in" +" order to compute harmonic and anharmonic force constants." +msgstr "" + +#: ../../source/install.rst:33 +msgid "Optional requirements" +msgstr "" + +#: ../../source/install.rst:35 +msgid "Python (>= 3.x), Numpy, and Matplotlib" +msgstr "" + +#: ../../source/install.rst:36 +msgid "XcrySDen_ or VMD_" +msgstr "" + +#: ../../source/install.rst:38 +msgid "" +"We provide some small scripts written in Python for visualizing phonon " +"dispersion relations, phonon DOSs, etc. To use these scripts, one needs " +"to install the above Python packages. Additionally, XcrySDen is necessary" +" to visualize the normal mode directions and animate the normal mode. VMD" +" may be more useful to make an animation, but it may be replaced by any " +"other visualization software which supports the XYZ format." +msgstr "" + +#: ../../source/install.rst:48 +msgid "Install using conda (recommended for non-experts)" +msgstr "" + +#: ../../source/install.rst:50 +msgid "" +"This option is recommended for users who want a reproducible build with " +"minimal manual setup. It follows the same conda environment used by the " +"GitHub Actions tests. If you need the best performance for large " +"production runs, especially large sparse least-squares fits, see the " +":ref:`native installation ` section and the :ref:`linear-" +"algebra backend notes `." +msgstr "" + +#: ../../source/install.rst:58 +msgid "Step 1. Preparing build tools by conda" +msgstr "" + +#: ../../source/install.rst:60 +msgid "At first, prepare a conda environment named ``alamode``. ::" +msgstr "" + +#: ../../source/install.rst:66 +msgid "" +"If ``git`` is not available on your system, install it before downloading" +" the source, for example with ``conda install -c conda-forge git`` after " +"activating the environment. After the source tree is downloaded in Step " +"2, update this environment from ``etc/alamode-environment.yml``. That " +"environment file installs the compiler tools, OpenMPI, Boost, Eigen, " +"CMake, spglib, HDF5, FFTW, NumPy, SciPy, and h5py from conda-forge, " +"matching the GitHub Actions workflow." +msgstr "" + +#: ../../source/install.rst:75 ../../source/install.rst:385 +msgid "Step 2. Download source" +msgstr "" + +#: ../../source/install.rst:77 +msgid "Download source files from GitHub repository::" +msgstr "" + +#: ../../source/install.rst:85 +msgid "" +"Use the branch that corresponds to the documentation you are reading. For" +" the development documentation and the current GitHub workflow, this is " +"``2.0dev``. The directory structure supposed in this document is shown as" +" below::" +msgstr "" + +#: ../../source/install.rst:108 +msgid "The meaning of each subdirectory is as follows:" +msgstr "" + +#: ../../source/install.rst:110 +msgid "alm/ : Source files of alm (force constant calculator)" +msgstr "" + +#: ../../source/install.rst:111 +msgid "anphon/ : Source files of anphon (anharmonic phonon calculator)" +msgstr "" + +#: ../../source/install.rst:112 +msgid "docs/ : Source files for making documents" +msgstr "" + +#: ../../source/install.rst:113 +msgid "example/ : Example files" +msgstr "" + +#: ../../source/install.rst:114 +msgid "external/ : Third-party include files" +msgstr "" + +#: ../../source/install.rst:115 +msgid "include/ : Commonly-used include files" +msgstr "" + +#: ../../source/install.rst:116 +msgid "tools/ : Small auxiliary programs and scripts" +msgstr "" + +#: ../../source/install.rst:120 +msgid "Step 3. Build by CMake" +msgstr "" + +#: ../../source/install.rst:122 +msgid "" +"If you want to build all binaries (**alm**, **anphon**, and the others), " +"please use ``CMakeLists.txt`` in the ``$HOME/alamode`` directory. ::" +msgstr "" + +#: ../../source/install.rst:130 +#, python-brace-format +msgid "" +"Please make sure that cmake detected the C++ compiler correctly. If the " +"automatic detection fails, you can specify the compilers by using the " +"``-DCMAKE_C_COMPILER`` and ``-DCMAKE_CXX_COMPILER`` options. If ``${CC}``" +" and ``${CXX}`` variables are not set properly, you may need to ``conda " +"deactivate`` once and ``conda activate alamode`` again." +msgstr "" + +#: ../../source/install.rst:134 +msgid "After the cmake configuration finishes, build the binaries by ::" +msgstr "" + +#: ../../source/install.rst:139 +msgid "" +"It will create all binaries in alm/, anphon/, and tools/ subdirectories " +"under the current directory (_build). You can specify the binary to " +"build, for example, as ::" +msgstr "" + +#: ../../source/install.rst:147 +msgid "" +"If the build of **alm** fails due to an error related to spglib, e.g., " +"``cannot find -lsymspg``, please add the ``-DSPGLIB_ROOT`` option as ::" +msgstr "" + +#: ../../source/install.rst:153 +msgid "" +"Also, when using the binaries, it may be necessary to set " +"``$LD_LIBRARY_PATH`` as ::" +msgstr "" + +#: ../../source/install.rst:162 +msgid "" +"Install using native environment (recommended for performance-critical " +"runs)" +msgstr "" + +#: ../../source/install.rst:164 +msgid "" +"Use a native installation when performance matters more than convenience:" +" large supercells, large sparse sensing matrices, numerically constrained" +" sparse OLS fits (``SPARSE = 1`` with ``ICONST = 1, 2, 3, 4``), or " +"repeated production runs on HPC systems. The conda build is convenient " +"and reproducible, but native compilers and optimized sparse backends such" +" as MKL/PARDISO or SuiteSparse can be substantially faster and more " +"memory-efficient for these large-scale sparse problems." +msgstr "" + +#: ../../source/install.rst:172 +msgid "" +"The example below uses Intel oneAPI compilers and the MKL/PARDISO backend" +" (``-DUSE_MKL_BACKEND=yes``), which is the recommended high-performance " +"configuration when available." +msgstr "" + +#: ../../source/install.rst:180 +msgid "Optional linear-algebra backends" +msgstr "" + +#: ../../source/install.rst:182 +msgid "" +"By default, ALAMODE links against the LAPACK/BLAS libraries detected by " +"CMake. This is sufficient for small and medium calculations. For large " +"sparse least-squares problems, especially ``LMODEL = ols``, ``SPARSE = " +"1`` with numerical constraints ``ICONST = 1, 2, 3, 4``, a native build " +"with optimized sparse direct solvers can be much faster and more memory-" +"scalable." +msgstr "" + +#: ../../source/install.rst:188 +msgid "" +"For the **KKT solver** (the symmetric-indefinite system of the " +"numerically constrained sparse fit) the recommended priority is:" +msgstr "" + +#: ../../source/install.rst:191 +msgid "**Intel MKL / PARDISO** on Linux or Intel oneAPI systems." +msgstr "" + +#: ../../source/install.rst:192 +msgid "**SuiteSparse / SPQR + CHOLMOD** when SuiteSparse is available." +msgstr "" + +#: ../../source/install.rst:193 +msgid "**Apple Accelerate** on macOS when MKL is unavailable." +msgstr "" + +#: ../../source/install.rst:195 +msgid "" +"These three are mutually exclusive *as the KKT solver*. **SuiteSparse, " +"however, is an orthogonal add-on, not just a KKT-solver choice:** " +"``-DUSE_SUITESPARSE_BACKEND=yes`` can be combined with " +"``-DUSE_MKL_BACKEND=yes`` (or ``-DUSE_ACCEL_BACKEND=yes``). In that " +"combined build the LDLT backend (PARDISO / Accelerate) still solves the " +"KKT system, while the multithreaded **SuiteSparseQR** replaces the dense " +"LAPACK ``dgeqp3`` for the rank-revealing **constraint-matrix reduction** " +"-- which can otherwise dominate the runtime on large numerically-" +"constrained fits (e.g. a 254k-parameter ``ICONST = 2`` reduction dropped " +"from ~9 min to ~10 s). The recommended high-performance configuration on " +"Intel systems is therefore ``-DUSE_MKL_BACKEND=yes " +"-DUSE_SUITESPARSE_BACKEND=yes`` together. (Build SuiteSparse against the " +"same BLAS as the solver backend -- e.g. MKL -- to avoid linking two BLAS " +"implementations.)" +msgstr "" + +#: ../../source/install.rst:213 +msgid "" +"``-DUSE_MKL_BACKEND=yes`` enables Intel MKL and uses **PARDISO** " +"(``Eigen::PardisoLDLT``) for the sparse KKT system used by the " +"numerically constrained sparse OLS path (``LMODEL = ols``, ``SPARSE = " +"1``, ``ICONST = 1, 2, 3, 4``). This is the preferred backend for large " +"constrained sparse fits. ALAMODE currently supports only the LP64 MKL " +"interface." +msgstr "" + +#: ../../source/install.rst:219 +msgid "Example with Intel oneAPI compilers:" +msgstr "" + +#: ../../source/install.rst:231 +msgid "" +"If CMake cannot find MKL automatically, make sure the oneAPI environment " +"has been loaded, or add MKL's CMake package location to " +"``CMAKE_PREFIX_PATH``. The MKL backend also routes Eigen dense products " +"through MKL (``EIGEN_USE_MKL_ALL``). ``-DUSE_EIGEN_BLAS=yes`` is ignored " +"when the MKL backend is enabled." +msgstr "" + +#: ../../source/install.rst:244 +msgid "" +"``-DUSE_SUITESPARSE_BACKEND=yes`` enables SuiteSparse support. This is an" +" add-on, not an exclusive BLAS backend: it can be combined with the " +"default BLAS, MKL, or Accelerate. It makes two additional " +"``SPARSESOLVER`` values available for the unconstrained or algebraically " +"constrained sparse OLS path: ``SuiteSparseQR`` and ``CHOLMOD``. It also " +"makes SuiteSparseQR the preferred QR fallback in the numerically " +"constrained sparse KKT path after any MKL or Accelerate LDLT backend." +msgstr "" + +#: ../../source/install.rst:252 +msgid "" +"The implementation calls the SuiteSparseQR C interface directly for SPQR," +" rather than Eigen's ``SPQR`` wrapper, and uses Eigen's CHOLMOD wrapper " +"for CHOLMOD. Point CMake to the SuiteSparse installation prefix, i.e. the" +" directory that contains ``lib/cmake/SPQR`` and ``lib/cmake/CHOLMOD``." +msgstr "" + +#: ../../source/install.rst:257 ../../source/install.rst:286 +msgid "Example:" +msgstr "" + +#: ../../source/install.rst:267 +msgid "" +"When SuiteSparse is installed by a package manager in a standard prefix, " +"the ``-DSUITESPARSE_ROOT`` option may not be necessary. For large " +"constrained sparse fits, SuiteSparseQR is usually more robust than " +"Eigen's built-in serial ``SparseLU``/``SparseQR`` fallback, but " +"MKL/PARDISO remains the first choice when available." +msgstr "" + +#: ../../source/install.rst:280 +msgid "" +"``-DUSE_ACCEL_BACKEND=yes`` uses Apple's Accelerate framework on macOS. " +"It enables ``Eigen::AccelerateLDLT`` for the same numerically constrained" +" sparse KKT path where MKL/PARDISO is used, and routes Eigen dense " +"products through Accelerate. This is the recommended native backend on " +"Apple systems where MKL is not available." +msgstr "" + +#: ../../source/install.rst:294 +msgid "" +"This backend requires an Eigen version that provides " +"``Eigen/AccelerateSupport`` (Eigen 3.4.90 or later)." +msgstr "" + +#: ../../source/install.rst:302 +msgid "Generic BLAS for Eigen dense products" +msgstr "" + +#: ../../source/install.rst:304 +msgid "" +"``-DUSE_EIGEN_BLAS=yes`` routes Eigen's dense matrix products through the" +" BLAS detected by CMake (``EIGEN_USE_BLAS``). For example, with " +"OpenBLAS::" +msgstr "" + +#: ../../source/install.rst:310 +msgid "" +"This option is ignored when ``-DUSE_MKL_BACKEND=yes`` or " +"``-DUSE_ACCEL_BACKEND=yes`` is enabled, because those backends already " +"provide the dense BLAS route." +msgstr "" + +#: ../../source/install.rst:314 +msgid "" +"When none of ``-DUSE_MKL_BACKEND``, ``-DUSE_ACCEL_BACKEND``, nor " +"``-DUSE_SUITESPARSE_BACKEND`` is given, the numerically constrained " +"sparse KKT system falls back to Eigen's built-in sparse solvers " +"(``SparseLU``, then ``SparseQR``, then ``BiCGSTAB``). This portable " +"fallback is useful for testing but is not recommended for very large " +"sparse constrained fits." +msgstr "" + +#: ../../source/install.rst:322 +msgid "Step 1. Install all required libraries" +msgstr "" + +#: ../../source/install.rst:325 +msgid "Boost C++ and Eigen3 libraries (header files only)" +msgstr "" + +#: ../../source/install.rst:327 +msgid "" +"(If boost and Eigen3 are already installed in your system, please skip " +"this.)" +msgstr "" + +#: ../../source/install.rst:329 +msgid "" +"Some header files of Boost C++ and Eigen3 libraries are necessary to " +"build ALAMODE binaries. Here, we install header files of these libraries " +"in ``$(HOME)/include``. You can skip this part if these libraries are " +"already installed on your system." +msgstr "" + +#: ../../source/install.rst:333 +msgid "" +"To install the Boost C++ library, please download a source file from the " +"`webpage `_ and unpack the file. Then, copy the " +"'boost' subdirectory to ``$(HOME)/include``. This can be done as " +"follows::" +msgstr "" + +#: ../../source/install.rst:345 +msgid "" +"In this example, we place the boost files in ``$(HOME)/etc`` and create a" +" symbolic link to the ``$(HOME)/boost_x_yy_z/boost`` in " +"``$(HOME)/include``. Instead of installing from source, you can install " +"the Boost library with `Homebrew `_ on macOS and the " +"``apt-get`` or ``yum`` command on unix." +msgstr "" + +#: ../../source/install.rst:348 +msgid "In the same way, please install the Eigen3 include files as follows::" +msgstr "" + +#: ../../source/install.rst:359 +msgid "If you have followed the instruction, you will see the following results::" +msgstr "" + +#: ../../source/install.rst:370 +msgid "spglib" +msgstr "" + +#: ../../source/install.rst:372 +msgid "" +"Please install spglib by following the instruction on the `spglib webpage" +" `_. Here, we assume " +"spglib is installed in ``$SPGLIB_ROOT``." +msgstr "" + +#: ../../source/install.rst:376 +msgid "HDF5" +msgstr "" + +#: ../../source/install.rst:378 +msgid "" +"ALAMODE requires the HDF5 library. Please install it by following the " +"instruction on the `HDF5 webpage " +"`_, or via your system package " +"manager. If HDF5 is installed in a non-standard location, pass its path " +"to CMake via the ``-DHDF5_ROOT`` option." +msgstr "" + +#: ../../source/install.rst:387 +msgid "From the GitHub repository::" +msgstr "" + +#: ../../source/install.rst:393 +msgid "" +"Use the branch that corresponds to the documentation you are reading. For" +" the development documentation and the current GitHub workflow, this is " +"``2.0dev``." +msgstr "" + +#: ../../source/install.rst:396 +msgid "The directory structure supposed in this section is shown as below::" +msgstr "" + +#: ../../source/install.rst:425 +msgid "Step 3-1. Build by CMake" +msgstr "" + +#: ../../source/install.rst:427 +msgid "" +"CMake is the recommended (and supported) way to build ALAMODE. To use " +"this approach, you need to install cmake version 3.17 or later (and below" +" 4.0)." +msgstr "" + +#: ../../source/install.rst:430 +msgid "To build Makefiles with CMake, please issue the following commands::" +msgstr "" + +#: ../../source/install.rst:461 +msgid "" +"If cmake cannot find Boost, Eigen3, or HDF5 automatically, you need to " +"tell where these libraries are installed by using the " +"``-DBOOST_INCLUDE``, ``-DEIGEN3_INCLUDE``, and ``-DHDF5_ROOT`` options. " +"For example, if the directory structure of Step 2 is used, the cmake " +"option will be::" +msgstr "" + +#: ../../source/install.rst:469 +msgid "After the configuration finishes successfully, please issue ::" +msgstr "" + +#: ../../source/install.rst:474 +msgid "" +"to build all binaries in alm/, anphon/, and tools/ subdirectories under " +"the current directory (_build). You can specify the binary to build, for " +"example, as ::" +msgstr "" + +#: ../../source/install.rst:483 +msgid "" +"When using the binaries, it may be necessary to set ``$LD_LIBRARY_PATH`` " +"as ::" +msgstr "" + +#: ../../source/install.rst:492 +msgid "Step 3-2. Build by Makefile (deprecated)" +msgstr "" + +#: ../../source/install.rst:496 +#, python-brace-format +msgid "" +"The legacy ``Makefile.{linux,osx,...}`` files under ``alm/``, " +"``anphon/``, and ``tools/`` are no longer maintained and are not kept in " +"sync with the current build system. For example, they still target the " +"C++11 standard and do not link the now-mandatory HDF5 library, so they " +"will not produce working binaries without manual editing. Please build " +"ALAMODE with CMake as described above." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/intro.po b/docs/source/locale/ja/LC_MESSAGES/intro.po new file mode 100644 index 00000000..664a0c61 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/intro.po @@ -0,0 +1,353 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/intro.rst:14 +msgid "About" +msgstr "" + +#: ../../source/intro.rst:17 +msgid "What is ALAMODE?" +msgstr "" + +#: ../../source/intro.rst:19 +msgid "" +"**ALAMODE** is an open source software designed for analyzing lattice " +"anharmonicity and lattice thermal conductivity of solids. By using an " +"external DFT package such as VASP and Quantum ESPRESSO, you can extract " +"harmonic and anharmonic force constants straightforwardly with ALAMODE. " +"Using the calculated anharmonic force constants, you can also estimate " +"lattice thermal conductivity, phonon linewidth, and other anharmonic " +"phonon properties from first principles." +msgstr "" + +#: ../../source/intro.rst:22 ../../source/intro.rst:97 +msgid "Features" +msgstr "" + +#: ../../source/intro.rst:25 +msgid "General" +msgstr "" + +#: ../../source/intro.rst:27 +msgid "" +"Extraction of harmonic and anharmonic force constants based on the " +"supercell approach" +msgstr "" + +#: ../../source/intro.rst:28 +msgid "Applicable to any crystal structures and low-dimensional systems" +msgstr "" + +#: ../../source/intro.rst:29 +msgid "Accurate treatment of translational and rotational invariance" +msgstr "" + +#: ../../source/intro.rst:30 +msgid "Interface to VASP, Quantum-ESPRESSO, OpenMX, xTAPP, and LAMMPS codes" +msgstr "" + +#: ../../source/intro.rst:31 +msgid "Mainly written in C++, parallelized with MPI+OpenMP" +msgstr "" + +#: ../../source/intro.rst:34 +msgid "Harmonic properties" +msgstr "" + +#: ../../source/intro.rst:35 +msgid "Phonon dispersion" +msgstr "" + +#: ../../source/intro.rst:36 +msgid "Phonon DOS, atom-projected phonon DOS" +msgstr "" + +#: ../../source/intro.rst:37 +msgid "Two-phonon DOS" +msgstr "" + +#: ../../source/intro.rst:38 +msgid "Vibrational thermodynamic functions (heat capacity, entropy, free energy)" +msgstr "" + +#: ../../source/intro.rst:39 +msgid "Mean-square displacement" +msgstr "" + +#: ../../source/intro.rst:40 +msgid "Animation and visualization of phonon modes (requires VMD or XCrysDen)" +msgstr "" + +#: ../../source/intro.rst:41 +msgid "3-phonon scattering phase space" +msgstr "" + +#: ../../source/intro.rst:42 +msgid "Phonon-isotope scattering rate" +msgstr "" + +#: ../../source/intro.rst:43 +msgid "Participation ratio for analyzing the localization of phonon modes" +msgstr "" + +#: ../../source/intro.rst:46 +msgid "Anharmonic properties" +msgstr "" + +#: ../../source/intro.rst:50 +msgid "Gr\\ |umulaut_u|\\ neisen parameter via cubic force constants" +msgstr "" + +#: ../../source/intro.rst:51 +msgid "Lattice thermal conductivity by BTE-RTA" +msgstr "" + +#: ../../source/intro.rst:52 +msgid "Cumulative thermal conductivity" +msgstr "" + +#: ../../source/intro.rst:53 +msgid "Phonon linewidth due to 3-phonon interactions" +msgstr "" + +#: ../../source/intro.rst:54 +msgid "Phonon frequency shift due to 3- and 4-phonon interactions" +msgstr "" + +#: ../../source/intro.rst:55 +msgid "Temperature-dependent effective potential method" +msgstr "" + +#: ../../source/intro.rst:56 +msgid "Self-consistent phonon (SCPH) calculation" +msgstr "" + +#: ../../source/intro.rst:57 +msgid "Anharmonic vibrational free-energy" +msgstr "" + +#: ../../source/intro.rst:58 +msgid "Structural optimization at finite temperatures based on SCPH or QHA." +msgstr "" + +#: ../../source/intro.rst:61 +msgid "" +"The structural optimization of the current version CANNOT be used with " +"thermal conductivity calculations or bubble corrections. The standard " +"SCPH dispersion and thermodynamic properties are correctly calculated for" +" relaxed configurations." +msgstr "" + +#: ../../source/intro.rst:65 +msgid "" +"Tutorials for structural optimization at finite temperatures are now " +"included in this documentation; see :doc:`tutorial_pages/bto_scph_relax` " +"(SCPH-based) and :doc:`tutorial_pages/zno_qha_relax` (QHA-based)." +msgstr "" + +#: ../../source/intro.rst:70 +msgid "Links" +msgstr "" + +#: ../../source/intro.rst:72 +msgid "Download page : https://sourceforge.net/projects/alamode" +msgstr "" + +#: ../../source/intro.rst:73 +msgid "Documentation : https://alamode.readthedocs.io (this page)" +msgstr "" + +#: ../../source/intro.rst:74 +msgid "Git repository : https://github.com/alamode-team/alamode" +msgstr "" + +#: ../../source/intro.rst:78 +msgid "License" +msgstr "" + +#: ../../source/intro.rst:82 +msgid "Copyright |copy| 2014-2026 Terumasa Tadano" +msgstr "" + +#: ../../source/intro.rst:84 +msgid "" +"This software is distributed under the MIT license. See the LICENSE.txt " +"file for license rights and limitations." +msgstr "" + +#: ../../source/intro.rst:89 +msgid "How to Cite ALAMODE" +msgstr "" + +#: ../../source/intro.rst:91 +msgid "Please cite the following article when you use ALAMODE:" +msgstr "" + +#: ../../source/intro.rst:93 +msgid "ALAMODE papers" +msgstr "" + +#: ../../source/intro.rst:96 +msgid "Reference number" +msgstr "" + +#: ../../source/intro.rst:98 +msgid "[1]_" +msgstr "" + +#: ../../source/intro.rst:99 +msgid "General citation paper for all features of ALAMODE" +msgstr "" + +#: ../../source/intro.rst:100 +msgid "[2]_" +msgstr "" + +#: ../../source/intro.rst:101 +msgid "Self-consistent phonon (SCP) method (``MODE = SCPH``)" +msgstr "" + +#: ../../source/intro.rst:102 +msgid "[3]_" +msgstr "" + +#: ../../source/intro.rst:103 +msgid "Anharmonic free energies within SCP or improved SCP (ISC)" +msgstr "" + +#: ../../source/intro.rst:104 +msgid "[4]_" +msgstr "" + +#: ../../source/intro.rst:105 +msgid "" +"SCP-based structural optimization or ``PERIODIC_IMAGE_CONV = 1`` " +"(default) in the **alm** code" +msgstr "" + +#: ../../source/intro.rst:106 +msgid "[5]_" +msgstr "" + +#: ../../source/intro.rst:107 +msgid "QHA-based structural optimization" +msgstr "" + +#: ../../source/intro.rst:110 +msgid "References" +msgstr "" + +#: ../../source/intro.rst:112 +msgid "" +"T\\. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter " +"**26**\\ , 225402 (2014) [`Link " +"`__]." +msgstr "" + +#: ../../source/intro.rst:115 +msgid "" +"T\\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**\\ , 054301 (2015). " +"[`Link " +"`__]" +msgstr "" + +#: ../../source/intro.rst:118 +msgid "" +"Y\\. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials " +"**3**\\, 033601 (2019). [`Link " +"`__]" +msgstr "" + +#: ../../source/intro.rst:121 +msgid "" +"R\\. Masuki, T. Nomoto, R. Arita, and T. Tadano, Phys. Rev. B **106**\\, " +"224104 (2022). [`Link " +"`__]" +msgstr "" + +#: ../../source/intro.rst:124 +msgid "" +"R\\. Masuki, T. Nomoto, R. Arita, and T. Tadano, Phys. Rev. B **107**\\, " +"134119 (2023). [`Link " +"`__]" +msgstr "" + +#: ../../source/intro.rst:129 +msgid "Issues & Bug report" +msgstr "" + +#: ../../source/intro.rst:131 +msgid "" +"If you find a bug or issue related to ALAMODE, please report it at " +"`GitHub issues `_." +msgstr "" + +#: ../../source/intro.rst:132 +msgid "" +"Other questions and suggestions can be posted on the `GitHub discussion " +"page. `_" +msgstr "" + +#: ../../source/intro.rst:134 +msgid "" +"In either case, please search the previous questions and read FAQ page of" +" this document before asking." +msgstr "" + +#: ../../source/intro.rst:137 +msgid "Acknowledgment" +msgstr "" + +#: ../../source/intro.rst:139 +msgid "This project is/was partially supported by the following projects:" +msgstr "" + +#: ../../source/intro.rst:141 +msgid "Grant-in-Aid for Scientific Research (C) (21K03424)" +msgstr "" + +#: ../../source/intro.rst:142 +msgid "Grant-in-Aid for Young Scientists (B) (16K17724)" +msgstr "" + +#: ../../source/intro.rst:143 +msgid "" +"Grant-in-Aid for Scientific Research on Innovative Areas 'Materials " +"Design through Computics: Complex Correlation and Non-Equilibrium " +"Dynamics'. (http://computics-material.jp)" +msgstr "" + +#: ../../source/intro.rst:147 +msgid "Author & Contact" +msgstr "" + +#: ../../source/intro.rst:153 +msgid "Research Center for Magnetic and Spintronic Materials (CMSM)," +msgstr "" + +#: ../../source/intro.rst:154 +msgid "National Institute for Material Science (NIMS)," +msgstr "" + +#: ../../source/intro.rst:155 +msgid "Japan" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/quickstart.po b/docs/source/locale/ja/LC_MESSAGES/quickstart.po new file mode 100644 index 00000000..f53fb530 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/quickstart.po @@ -0,0 +1,293 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/quickstart.rst:2 +msgid "Running ALAMODE" +msgstr "" + +#: ../../source/quickstart.rst:8 +msgid "Program alm" +msgstr "" + +#: ../../source/quickstart.rst:10 +msgid "" +"Program *alm* estimates harmonic and anharmonic interatomic force " +"constants (IFCs) based on the *supercell approach*." +msgstr "" + +#: ../../source/quickstart.rst:13 +msgid "Perform usual SCF calculations for a *primitive cell*" +msgstr "" + +#: ../../source/quickstart.rst:15 +msgid "" +"Before performing phonon calculations, one needs to perform usual self-" +"consistent field calculations and check the convergence with respect to " +"the cutoff energy and the :math:`k` point density. After that, please " +"optimize the internal coordinate so that the atomic forces are negligibly" +" small. Optimization of cell parameters may also be necessary, but please" +" note that phonon properties are relatively sensitive to the cell " +"parameters in polar materials such as perovskites." +msgstr "" + +#: ../../source/quickstart.rst:19 +msgid "Decide the size of supercell" +msgstr "" + +#: ../../source/quickstart.rst:21 +msgid "" +"Next, please decide the size of a supercell. Here, one may use a " +"conventional cell. When the primitive cell is fairly large (:math:`a " +"\\sim 10` |Angstrom|), one may proceed using the primitive cell." +msgstr "" + +#: ../../source/quickstart.rst:24 +msgid "Prepare an input file for *alm*" +msgstr "" + +#: ../../source/quickstart.rst:26 +msgid "" +"Please make an input file for *alm*, say alm.in, which should contain " +"``&general``, ``&interaction``, ``&cutoff``, and ``&position`` entries. " +"For details of available input variables, please refer to :ref:`here " +"`. Once the input file is properly prepared with " +"``MODE = suggest``, necessary displacement patterns can be generated by " +"executing *alm* as follows::" +msgstr "" + +#: ../../source/quickstart.rst:33 +msgid "" +"This produces the following files containing the pattern of atomic " +"displacements." +msgstr "" + +#: ../../source/quickstart.rst:35 +msgid "``PREFIX``.HARMONIC_pattern" +msgstr "" + +#: ../../source/quickstart.rst:36 +msgid "``PREFIX``.ANHARM?_pattern (If ``NORDER`` > 1)" +msgstr "" + +#: ../../source/quickstart.rst:38 +msgid "" +"In pattern files, all necessary displacement patterns are given in " +"**Cartesian coordinates**." +msgstr "" + +#: ../../source/quickstart.rst:41 +msgid "" +"Pattern files just indicate the direction of displacements. The magnitude" +" of displacements should be specified by each user. (:math:`\\Delta u " +"\\sim 0.01` |Angstrom| is usual for calculating harmonic force " +"constants.)" +msgstr "" + +#: ../../source/quickstart.rst:45 +msgid "Perform SCF calculations to generate displacement-force data set" +msgstr "" + +#: ../../source/quickstart.rst:47 +msgid "" +"Then, please prepare necessary input files for a DFT engine (or a " +"classical force field engine) and calculate atomic forces for each " +"displaced configuration. Once the atomic forces are calculated for all " +"configurations, please collect the atomic displacements and atomic forces" +" to separate files, say `disp_all.dat` and `force_all.dat`, in Rydberg " +"atomic units. The detail of the file format is described on :ref:`this " +"page `." +msgstr "" + +#: ../../source/quickstart.rst:53 +msgid "" +"We provide some auxiliary Python scripts to expedite the above procedure " +"for VASP, Quantum ESPRESSO, and xTAPP users. The script files can be " +"found in the tools/ directory. We are willing to support other software " +"if necessary." +msgstr "" + +#: ../../source/quickstart.rst:58 +msgid "Estimate IFCs by linear regression" +msgstr "" + +#: ../../source/quickstart.rst:60 +msgid "" +"In order to perform a fitting, please change the variable ``MODE`` of the" +" input file `alm.in` to ``MODE = optimize``. In addition please add the " +"``&optimize`` entry with appropriate ``DFSET``. Then, IFCs can be " +"estimated by executing" +msgstr "" + +#: ../../source/quickstart.rst:67 +msgid "which makes the following two files in the working directory." +msgstr "" + +#: ../../source/quickstart.rst:69 +msgid "``PREFIX``.fcs : The list of force constants" +msgstr "" + +#: ../../source/quickstart.rst:70 +msgid "" +"``PREFIX``.xml : XML file containing necessary information for subsequent" +" phonon calculations" +msgstr "" + +#: ../../source/quickstart.rst:74 +msgid "Program anphon" +msgstr "" + +#: ../../source/quickstart.rst:76 +msgid "Prepare an input file for *anphon*" +msgstr "" + +#: ../../source/quickstart.rst:78 +msgid "" +"To perform phonon calculations and thermal conductivity calculations, one" +" needs to prepare another input file, say `anphon.in`, for the program " +"*anphon*." +msgstr "" + +#: ../../source/quickstart.rst:80 +msgid "" +"If one wants to perform (harmonic) phonon calculations, one should write " +"``MODE = phonons`` in the ``&general`` entry of anphon.in. Please make " +"sure that the ``FCSFILE`` variable is set to the force-constant file (XML" +" or HDF5) generated by *alm*." +msgstr "" + +#: ../../source/quickstart.rst:82 +msgid "" +"If one wants to conduct thermal conductivity calculations instead of " +"usual phonon calculations, please switch to ``MODE = RTA`` with an " +"appropriate ``FCSFILE`` containing cubic IFCs." +msgstr "" + +#: ../../source/quickstart.rst:84 +msgid "" +"For details of input variables of anphon, please refer to the :ref:`list " +"of input variables for anphon `." +msgstr "" + +#: ../../source/quickstart.rst:87 +msgid "Execute *anphon*" +msgstr "" + +#: ../../source/quickstart.rst:89 +msgid "" +"Phonon properties and lattice thermal conductivity can be calculated via " +"executing ::" +msgstr "" + +#: ../../source/quickstart.rst:94 +msgid "or ::" +msgstr "" + +#: ../../source/quickstart.rst:98 +msgid "" +"Here, ``NPROCS`` is the number of MPI threads. If the code is compiled " +"with the OpenMP option, the OpenMP parallelization can also be used by " +"setting the ``OMP_NUM_THREADS`` variable as ::" +msgstr "" + +#: ../../source/quickstart.rst:104 +msgid "The number 16 should be modified appropriately for your environment." +msgstr "" + +#: ../../source/quickstart.rst:107 +msgid "" +"MPI+OpenMP hybrid parallelization is available when calculating thermal " +"conductivity with ``MODE = RTA``, in which anharmonic self-energies of " +"all :math:`N_{\\boldsymbol{q},irred}\\times N_{j}` phonon modes need to " +"be calculated. Here :math:`N_{\\boldsymbol{q},irred}` and :math:`N_{j}` " +"are the number of irreducible :math:`q` points and the number of phonon " +"branches, respectively. These phonon modes are distributed across " +"``NPROCS`` MPI threads, and phonon self-energies are calculated in " +"parallel. OpenMP is used for the double loop over the :math:`N_{j}` " +"branches inside the calculation of each phonon self-energy. Therefore, a " +"good performance is expected when ``OMP_NUM_THREADS`` is a divisor of " +":math:`N_{j}^{2}`." +msgstr "" + +#: ../../source/quickstart.rst:110 +msgid "" +"When the calculation finishes normally, various files are generated in " +"the working directory." +msgstr "" + +#: ../../source/quickstart.rst:112 +msgid "``PREFIX``.bands : Phonon dispersion along designated Brillouin zone paths" +msgstr "" + +#: ../../source/quickstart.rst:113 +msgid "``PREFIX``.dos : (Atom projected) phonon DOS" +msgstr "" + +#: ../../source/quickstart.rst:114 +msgid "``PREFIX``.thermo : Thermodynamic functions" +msgstr "" + +#: ../../source/quickstart.rst:115 +msgid "``PREFIX``.msd : Mean-square displacement of atoms" +msgstr "" + +#: ../../source/quickstart.rst:116 +msgid "..." +msgstr "" + +#: ../../source/quickstart.rst:118 +msgid "" +"The complete list of output files can be found :ref:`here " +"`." +msgstr "" + +#: ../../source/quickstart.rst:121 +msgid "Analyze the result" +msgstr "" + +#: ../../source/quickstart.rst:123 +msgid "" +"One can plot the phonon dispersion relation or phonon DOS using gnuplot. " +"Alternatively, one can use a small script in the ``tools/`` directory for" +" visualizing these results. For example, ::" +msgstr "" + +#: ../../source/quickstart.rst:130 +msgid "" +"shows the phonon dispersion relation. Available command line options can " +"be displayed by" +msgstr "" + +#: ../../source/quickstart.rst:136 +msgid "" +"We also provide a similar script for phonon DOS. Another script " +"``analyze_phonons.py`` may be useful to analyze the result of thermal " +"conductivity calculations. For example, phonon lifetimes and mean-free-" +"path at 300 K can be extracted by" +msgstr "" + +#: ../../source/quickstart.rst:143 +msgid "It can also estimate a cumulative thermal conductivity by" +msgstr "" + +#: ../../source/quickstart.rst:150 +msgid "For details, see the tutorial." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial.po b/docs/source/locale/ja/LC_MESSAGES/tutorial.po new file mode 100644 index 00000000..d2a90e4e --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial.po @@ -0,0 +1,25 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial.rst:2 +msgid "Tutorial" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po new file mode 100644 index 00000000..1f0d9fb9 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po @@ -0,0 +1,281 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/bto_ifc.rst:12 +msgid "BaTiO\\ :sub:`3` : Anharmonic interatomic force constants (IFCs)" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:14 +msgid "" +"This page explains how to calculate anharmonic interatomic force " +"constants (IFCs) using ALAMODE, especially for strongly anharmonic " +"materials. The target material is cubic BaTiO\\ :sub:`3`, which exhibits " +"a strong lattice anharmonicity." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:17 +msgid "The example input files are provided in **example/BaTiO3/anharm_IFCs**." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:19 +msgid "Let's move to the example directory." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:29 +msgid "1. Generate the randomly displaced supercells" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:32 +msgid "" +"There is a more efficient way to generate supercells with random " +"displacements for weakly anharmonic materials or materials without " +"imaginary harmonic frequencies. Please see :ref:`Tutorial 7.6 " +"` for details." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:36 +msgid "" +"We use the *ab initio* molecular dynamics (AIMD) calculations to generate" +" the supercells with random displacements." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:38 +msgid "" +"The example VASP inputs are provided in " +"**example/BaTiO3/anharm_IFCs/1_vasp_md**. Prepare the :red:`POTCAR` file " +"by yourself and run the AIMD calculation to obtain :red:`vasprun.xml` " +"(You can skip this part because :red:`vasprun.xml` is provided in " +"**1_vasp_md/reference**)." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:42 +msgid "" +"Next, we generate the supercells with random atomic displacements from " +"the AIMD trajectory. First, we move to the **1_configurations** directory" +" and copy :red:`vasprun.xml`" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:51 +msgid "" +":red:`POSCAR_ref_supercell` is the structure of the reference supercell " +"for which we want to calculate the IFCs." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:57 +msgid "" +"Here, the option ``-e 1001:5000:50`` means that we sample from the " +"1001-th snapshot to the 5000-th snapshot with the sampling step of 50 " +"time-steps. Thus, 80 configurations are generated in this case." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:60 +msgid "" +"The option ``--random --mag 0.04`` adds random displacements of 0.04 " +"|Angstrom| to each atom in the extracted snapshots to reduce correlations" +" between successive snapshots." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:65 +msgid "" +"We may use a less strict convergence criterion in the AIMD calculation " +"because its purpose is just to generate the random structure, and the " +"atomic forces obtained in AIMD are not directly used to calculate the " +"IFCs. In fact, we use the following parameters, which are different from " +"the subsequent calculation of the displacement-force data." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:69 +msgid "ENCUT = 400, EDIFF = 1.0E-6" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:71 +msgid "2x2x2 kmesh" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:73 +msgid "" +"The temperature in the AIMD calculation is chosen so that the generated " +"trajectory widely samples the low-energy landscape of the potential " +"energy surface. We choose 300 K in this case, which is comparable to or " +"lower than the structural transition temperatures of the target material." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:79 +msgid "" +"The number of random configurations should be chosen so that the " +"generated set of IFCs converges with respect to it. Ideally, we should " +"check the convergence of the calculated physical quantities by changing " +"the number of random configurations from which we extract the anharmonic " +"IFCs." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:84 +msgid "" +"It depends on the problems, but a rule of thumb tells us that 100~1000 " +"configurations will do for the calculation of cubic and quartic IFCs. We " +"can reduce the number of configurations if we calculate only the cubic " +"IFCs." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:91 +msgid "2. Generate the displacement-force data" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:93 +msgid "" +"We calculate the atomic forces for each random configuration generated in" +" the previous step." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:95 +msgid "" +"The other VASP input files (:red:`INCAR` and :red:`KPOINTS`) are provided" +" in **example/BaTiO3/anharm_IFCs/2_vasp_dfset**. After running the VASP " +"calculations, collect the resultant :red:`vasprun.xml` of each " +"calculation in **example/BaTiO3/anharm_IFCs/2_vasp_dfset**." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:99 +msgid "" +"If you want to skip the VASP calculations, please copy or move the 80 " +":red:`vasprun.xml` files provided in **2_vasp_dfset/reference** to " +"**2_vasp_dfset**." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:102 +msgid "Generate the displacement-force data with the command" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:110 +msgid "" +"The generated :red:`DFSET_AIMD_random` stores the atomic displacements " +"and the atomic forces in each configuration, from which we can calculate " +"the anharmonic IFCs." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:116 +msgid "3. Cross validation (CV)" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:118 +msgid "" +"We assume that the harmonic force constants are already calculated. " +"Please use the method explained in :ref:`Tutorial 7.1 " +"` for the calculation of harmonic IFCs." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:121 +msgid "" +"In the cross validation, we determine the optimal amplitude of " +"regularization (:math:`\\alpha`) in the elastic-net or adaptive lasso. " +"Please see :ref:`the documentation ` for the notation " +"and the theoretical background." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:124 +msgid "You can run the CV calculation with the following commands." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:131 +msgid "" +"In :red:`BTO_alm_cv.in`, ``FC2FIX = ../cBTO222_harmonic.xml`` means that " +"we fix the harmonic IFCs with the values in the given file. This is " +"because we would like to capture the stability or the curvature of the " +"potential energy surface at the reference structure accurately." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:135 +msgid "" +"With ``NBODY = 2 3 3``, we restrict the quartic IFCs to up-to-three-body " +"terms. This treatment reduces the computational cost and makes the " +"fitting more robust by reducing the number of degrees of freedom. " +"Although the best choice of ``NBODY``-tag will depend on the materials " +"and on the number of your displacement-force data, we recommend " +"restricting the quartic IFCs to up-to-three-body terms and the higher " +"order IFCs to up-to-two-body terms since the higher-order IFCs will be " +"more localized in space." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:141 +msgid "Plotting the generated :red:`cBTO222.cvscore` with" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:147 +msgid "" +"we get the following plot. Note that you need to set ``STOP_CRITERION = " +"30`` in ``&optimize``-field to get exactly the same plot. Otherwise, the " +"calculation is stopped before calculations with small :math:`\\alpha` are" +" performed to save the computational cost." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:156 +msgid "The result of the CV calculation for BaTiO\\ :sub:`3`." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:158 +msgid "" +"We can see that the CV score takes a minimum at the optimal " +":math:`\\alpha`, which can be read from the last line of " +":red:`cBTO222.cvscore`. ::" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:166 +msgid "4. Calculation of IFCs" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:168 +msgid "" +"Finally, we calculate the IFCs of BaTiO\\ :sub:`3` in " +"**example/BaTiO3/anharm_IFCs/4_optimize**." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:174 +msgid "" +"To prepare the input file, we copy the input of CV and set ``L1_ALPHA`` " +"with the optimal value by adding the new line in ``&optimize``-field. ::" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:180 +msgid "Also, change ``CV=4`` in ``&optimize``-field to ::" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:185 +msgid "" +"You can also use a smaller value for ``CONV_TOL`` to get a more accurate " +"result." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:187 +msgid "With the input file prepared, run the calculation with" +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:193 +msgid "" +"The calculated IFCs are written out in :red:`cBTO222.fcs` and " +":red:`cBTO222.xml`." +msgstr "" + +#: ../../source/tutorial_pages/bto_ifc.rst:195 +msgid "" +"Checking :red:`BTO_alm_opt.log`, we can see that the fitting is " +"successful with a small residual error. ::" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po new file mode 100644 index 00000000..13ea6b0e --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po @@ -0,0 +1,269 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:12 +msgid "BaTiO\\ :sub:`3` : An SCPH-based structural optimization example" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:14 +msgid "" +"This page explains how to calculate crystal structures at finite " +"temperatures based on the SCPH theory. We calculate the cubic-tetragonal " +"structural phase transition of BaTiO\\ :sub:`3`. We fix the shape of the " +"unit cell and calculate the temperature(:math:`T`)-dependence of the " +"atomic positions." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:18 +msgid "The example input files are provided in **example/BaTiO3/scph_relax**." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:20 +msgid "Let's move to the example directory" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:30 +msgid "1. Prepare force constants" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:32 +msgid "" +"This tutorial assumes that the harmonic and anharmonic force constants " +"are already calculated up to the fourth order. Please copy the file of " +"IFCs calculated in :ref:`Tutorial 7.5 ` to the " +"current directory." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:42 +msgid "" +"We need to calculate the force constants in the phase with the highest " +"symmetry (cubic phase in the case of BaTiO\\ :sub:`3`) to calculate the " +"structural phase transitions. This is because the calculated set of IFCs " +"satisfies the symmetry at this reference structure." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:46 +msgid "" +"Suppose we calculate the IFCs at orthorhombic structure, for example. In " +"that case, the generated IFCs do not satisfy the symmetry between the " +"states with opposite polarizations, and the structure will not converge " +"to the high-symmetry cubic phase at high temperatures." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:53 +msgid "2. Prepare the input file" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:55 +msgid "" +"In addition to the input file of the SCPH calculation at the fixed " +"reference structure (See :ref:`Tutorial 7.4 ` " +"for example), we need to set ``RELAX_STR``-tag in ``&scph``-field, " +"``&relax``-field, and ``&displace``-field properly." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:59 +msgid "" +"We specify the initial atomic displacements in ``&displace``-field, which" +" are added to the high-symmetry reference structure. This is necessary to" +" induce spontaneous symmetry breaking from the cubic phase." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:63 +msgid "" +"The input file of the anphon calculation is :red:`BTO_scph_thermo.in`. " +"The lines ::" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:71 +msgid "" +"are for the cooling calculation. With ``SET_INIT_STR = 3``, the initial " +"structure of the SCPH-based structural optimization is set from " +"``&displace``-field if the structure at the previous temperature " +"converges to the high-symmetry phase. The structure is considered to be " +"in the high-symmetry phase if the ``COOLING_U0_INDEX`` th component of " +"the atomic displacement is smaller than ``COOLING_U0_THR`` [Bohr]. " +"Because we count the components from zero, ``COOLING_U0_INDEX = 5`` means" +" that we focus on the :math:`z`-component of the second atom (Ti). Please" +" see :ref:`the documentation ` for more detailed" +" explanations." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:81 +msgid "" +"To perform the heating calculation, set ``LOWER_TEMP = 0`` in " +"``&scph``-field and ``SET_INIT_STR = 2``. Then, write the low-temperature" +" structure to the ``&displace``-field." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:85 +msgid "" +"We use a coarse SCPH :math:`q`-mesh of ``KMESH_SCPH = 4 4 4`` to save " +"computational cost. Convergence with respect to ``KMESH_SCPH`` and the " +"threshold ``COORD_CONV_TOL`` needs to be carefully checked to obtain " +"accurate calculation results." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:91 +msgid "" +"The convergence of the structure gets significantly slower right at the " +"vicinity of the phase transition because the gradient of the free energy " +"almost vanishes. In such cases, getting a smooth :math:`T`-dependence for" +" materials with more complicated structures is sometimes difficult. This " +"problem can be partially avoided by choosing a larger :math:`T`-step and " +"estimating the transition temperature from the crossing point of the free" +" energies with different phases." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:99 +msgid "Now, run the calculation with" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:108 +msgid "" +"The calculation can takes more than 10 minutes if you don't use " +"parallelizations. If you want to try the calculation in a shorter time, " +"please use a larger value for ``COORD_CONV_TOL = 1.0e-5`` or ``DT = 25``," +" or make ``TMAX = 400`` smaller. The structure will not be completely " +"convergent for large ``COORD_CONV_TOL``, but you will be able to get the " +"overview of the calculation." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:115 +msgid "" +"The calculation time may be shorter in the future as we will implement a " +"more sophisticated algorithm for the structure update." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:119 +msgid "3. Analyze the calculation results" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:121 +msgid "Plotting the result with" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:127 +msgid "you will get the following plot." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:129 +msgid "" +"The atomic displacements are zero at high temperatures, where the " +"structure converges to the high-symmetry cubic phase. At low " +"temperatures, the atoms are displaced along the :math:`z`-direction, and " +"the structure is in the tetragonal phase. The estimated transition " +"temperature (:math:`T_c`) is around 150~175 K." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:139 +msgid "" +"The :math:`T`-dependence of the atomic displacements in cubic-tetragonal " +"structural phase transition of BaTiO\\ :sub:`3`." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:142 +msgid "The plot of the free energy can be obtained with" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:148 +#, python-brace-format +msgid "" +"We can see that static energy :math:`U_0` monotonically increases while " +"the vibrational free energy :math:`F_{vib}` decreases monotonically with " +"temperature. Such changes in :math:`U_0` and :math:`F_{vib}` are " +"especially drastic near the phase transition. The change of the total " +"free energy is not as significant because the free energies of the two " +"phases are equal at :math:`T_c`. Thus, we can see the competition between" +" the enthalpy and the entropic terms in the :math:`T`-dependence of the " +"crystal structure." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:161 +msgid "" +"The :math:`T`-dependence of the free energy in cubic-tetragonal " +"structural phase transition of BaTiO\\ :sub:`3`." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:166 +msgid "" +"We can estimate :math:`T_c` more accurately from the crossing point of " +"the free energies of different phases." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:168 +#, python-brace-format +msgid "" +"If we perform the cooling calculation without initial displacement, we " +"will get the free energy of the cubic phase with lower temperatures. If " +"we perform the heating calculation, we may get the free energy of the " +"tetragonal phase with higher temperatures. Then, we can find the crossing" +" point if the :math:`T`-step (``DT``) is small enough. If ``DT`` is too " +"large to see the crossing point and the hysteresis, we can extrapolate " +"the free energy difference :math:`F_{cubic}-F_{tetra}` from the low " +"temperature to estimate :math:`T_c`." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:177 +msgid "" +"BaTiO\\ :sub:`3` shows a three-step structural phase transition between " +"four different phases. For the other two phase transitions that occur at " +"lower temperatures (tetragonal-orthorhombic and orthorhombic-rhombohedral" +" transition), the symmetry of the low-:math:`T` phases are not subgroups " +"of the symmetry of the high-:math:`T` phases." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:181 +msgid "" +"In such cases, we recommend calculating cubic-orthorhombic and cubic-" +"rhombohedral phase transitions separately and comparing the free energies" +" because" +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:184 +msgid "" +"The calculated hysteresis does not necessarily reflect the physics if the" +" transition is strongly first-order." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:186 +msgid "" +"The symmetry makes the calculation more stable and efficient. If we " +"directly calculate the tetra-ortho transition, the symmetry used in the " +"calculation is the common subgroup of the symmetry groups of these two " +"phases, while we can take advantage of the full symmetry of the " +"orthorhombic phase if we calculate the cubic-ortho transition instead." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:192 +msgid "" +"We will need to prepare additional inputs, the elastic constants, and the" +" strain-harmonic-IFC coupling if we relax the unit cell as well. The " +"strain-force coupling is not necessary for BaTiO\\ :sub:`3` because they " +"are zero from symmetry." +msgstr "" + +#: ../../source/tutorial_pages/bto_scph_relax.rst:195 +msgid "" +"Please see the :ref:`Tutorial 7.8 ` for the" +" details of the preparation of these inputs." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po new file mode 100644 index 00000000..edf1316f --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po @@ -0,0 +1,267 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:10 +msgid "PbTe (non-analytic correction)" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:12 +msgid "" +"This part demonstrates how to include the non-analytic correction in " +"phonon and thermal conductivity calculations of polar semiconductors." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:14 +msgid "All input files can be found at the **example/PbTe** subdirectory." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:16 +msgid "Let's move to the example directory" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:26 +msgid "1. Build a supercell and generate displacements" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:28 +msgid "" +"In this tutorial, we build a 4x4x4 supercell of the primitive cell of " +"PbTe containing 2 atoms. The crystal structure of the primitive cell in " +"the VASP POSCAR format is" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:33 +msgid "" +"Now, let's construct a 4x4x4 supercell. This can be done by creating a " +"simple script by yourself or using a method implemented in popular " +"libraries, such as ``ase`` or ``pymatgen``. This time, we will use the " +"python script ``makedisp_vasp.py`` in the working directory. To use this " +"script, ``pymatgen`` needs to be installed (if you have not):" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:42 +msgid "Then, edit the header part of the script." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:47 +#, python-brace-format +msgid "" +"Here, the scaling matrix (:math:`M_{p\\rightarrow s}`) is the matrix that" +" transforms the primitive lattice vectors :math:`(\\boldsymbol{a}_p, " +"\\boldsymbol{b}_p, \\boldsymbol{c}_p)` into the supercell lattice vectors" +" as :math:`(\\boldsymbol{a}_s, \\boldsymbol{b}_s, \\boldsymbol{c}_s) = " +"(\\boldsymbol{a}_p, \\boldsymbol{b}_p, \\boldsymbol{c}_p) " +"M_{p\\rightarrow s}`." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:49 +msgid "" +"``POSCARname`` is the file name of the primitive POSCAR file, ``prefix`` " +"is used for ``PREFIX`` of **ALM**, ``prefix_poscar`` is used for the file" +" names of the displaced SPOSCARS." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:51 +msgid "By issuing the command" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:57 +#, python-brace-format +msgid "" +"the script generates a supercell (``SPOSCAR``), generates an input for " +"**alm** (``ALM0.in``), run **alm**, and passes the output files to " +"``displace.py``. The above command finishes quickly, and you can find two" +" displaced structures (``harm_0.01_{1,2}.POSCAR``) generated in the " +"working directory." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:63 +msgid "2. Run DFT calculations and get forces" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:65 +msgid "" +"Next, please perform DFT calculation and compute forces for the two " +"displaced configurations. This can be done easily, for example, as" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:80 +msgid "" +"When all calculations are done, please collect the displacement-force " +"datasets as" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:86 +msgid "" +"In this tutorial, we have placed the VASP outputs in ``vasp_outputs/`` " +"directory, so you can skip the VASP calculations by using the " +"``vasprun_?.xml`` files in that directory as" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:96 +msgid "3. Fit second-order force constants" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:98 +msgid "Please just run" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:104 +msgid "" +"The script generates an input for **alm** (``ALM1.in``) and calls " +"**alm**. Please check if the fitting error in the log file (``ALM1.log``)" +" is reasonably small. The second-order force constants are saved in " +"``super444_0.01.xml``." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:109 +msgid "4. Compute dielectric tensor and Born effective charges" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:111 +#, python-brace-format +msgid "" +"To include the non-analytic correction, one needs to give the electronic " +"permittivity tensor (:math:`\\epsilon_{\\infty}`) and the Born effective " +"charges. This can be done conveniently using density functional " +"perturbation theory (DFPT), which is available in major DFT codes (e.g., " +"VASP, Quantum-ESPRESSO, abinit)." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:114 +msgid "" +"In VASP, for example, you just need to add `LEPSILON = .True. " +"`_ in INCAR. For orbital " +"dependent functionals, this option is not supported, and `LCALCEPS = " +".True. `_ should be used " +"instead." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:118 +msgid "" +"Please run a DFPT calculation using the primitive cell you used to " +"generate the supercell. If these two structures are inconsistent, the " +"order of the atoms and Born effective charges may change, which likely " +"results in strange phonon band dispersion." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:120 +msgid "" +"Once the DFPT calculation finishes, please parse the electronic " +"permittivity tensor and Born effective charges from the output file and " +"save them in a single file following the specific format described in " +":ref:`label_format_BORNINFO`." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:122 +msgid "If you used VASP, the ``BORNINFO`` file can be created by issuing" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:128 +msgid "" +"Here, ``SPOSCAR`` is the VASP POSCAR file of the structure used in the " +"DFPT calculation. Currently, this parsing feature is supported only for " +"VASP and Quantum-ESPRESSO." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:131 +msgid "" +"We provide the pre-generated file ``PbTe.born`` in the ``reference/`` " +"directory, so you can copy it to the working directory to move forward." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:136 +msgid "5. Phonon calculations" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:138 +msgid "All inputs are ready, so we can start phonon calculations." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:140 +msgid "" +"We first compute phonon dispersion without non-analytic (NA) correction. " +"The input file for **anphon** (``phband.in``) looks like" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:145 +msgid "Please run **anphon** and plot the bands file" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:156 +#, python-brace-format +msgid "" +"We can see that the TO and LO phonons are degenerate at " +":math:`\\boldsymbol{q}=0` and the optical phonon frequencies go down " +"rapidly as approaching to :math:`\\boldsymbol{q}\\longrightarrow 0`." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:158 +msgid "" +"Next, let us consider the NA correction. Please change the ``PREFIX`` and" +" ``NONANALYTIC`` tags as" +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:166 +msgid "" +"This option activates the Parlinski's approach with the damping factor of" +" :math:`\\sigma = 0.15`. After running **anphon** again, we can compare " +"phonon dispersion curves with and without the NA correction." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:178 +msgid "The LO-TO splitting occurs as expected." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:180 +msgid "" +"Please repeat the above calculations with the other ``NONANALYTIC`` " +"options (``NONANALYTIC=2`` (mixed-space) and ``NONANALYTIC=3`` (Ewald " +"method)). Finally, we plot all results together to see the difference." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:192 +#, python-brace-format +msgid "" +"We can see that ``NONANALYTIC = 2`` and ``NONANALYTIC = 3`` give smoother" +" dispersion than ``NONANALYTIC = 1``. For these two method, the NA " +"correction becomes exactly zero at the commensurate " +":math:`\\boldsymbol{q}` points (other than " +":math:`\\boldsymbol{q}\\longrightarrow 0`). In the present calculation, " +"we used a 4x4x4 supercell of the primitive cell. Hence, the NA correction" +" should be zero at the Brillouin zone boundaries (X and L points) as well" +" as the midpoint of the each high-symmetry line (e.g., " +":math:`\\boldsymbol{q}=(1/4, 1/4, 0)`). We can confirm this from the " +"above figure, where the blue, red, and magenta curves perfectly intersect" +" with each other at these commensurate points, whereas the green curve " +"does not." +msgstr "" + +#: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:195 +msgid "" +"In general, we recommend using ``NONANALYTIC = 3`` as it correctly " +"separates the short- and long-range terms and calculates the NA " +"correction in the reciprocal space accurately using the Ewald summation " +"method. It can also avoid abrupt jumps or discontinuities in dispersion " +"curves at Brillouin zone boundaries, which can happen with ``NONANALYTIC " +"= 2`` when the BZ boundary is not commensurate with the supercell size." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po new file mode 100644 index 00000000..d7a1da34 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po @@ -0,0 +1,578 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/silicon.rst:14 +msgid "Silicon" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:20 +msgid "Silicon. 2x2x2 conventional supercell" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:22 +msgid "" +"In the following, (anharmonic) phonon properties of bulk silicon (Si) are" +" calculated by a 2x2x2 conventional cell containing 64 atoms." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:24 +msgid ":ref:`Get displacement pattern by alm `" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:25 +msgid "" +":ref:`Calculate atomic forces for the displaced configurations " +"`" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:26 +msgid ":ref:`Estimate force constants by fitting `" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:27 +msgid ":ref:`Calculate phonon dispersion and phonon DOS `" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:28 +msgid "" +":ref:`Estimate anharmonic IFCs for thermal conductivity " +"`" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:29 +msgid ":ref:`Calculate thermal conductivity `" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:30 +msgid ":ref:`Analyze results `" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:36 +msgid "1. Get displacement patterns by **alm**" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:38 +msgid "" +"Change directory to **example/Si** and open file :red:`si_alm.in`. This " +"file is an input for the code **alm**, which estimates interatomic force " +"constants (**IFC**) by least-squares fitting. In the file, the crystal " +"structure of a 2x2x2 conventional supercell of Si is specified in the " +"**&cell** and the **&position** fields as the following:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:45 +msgid "" +"Replace the lattice constant of the supercell (20.406 Bohr) by your own " +"value." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:47 +#: ../../source/tutorial_pages/silicon.rst:304 +msgid "Then, execute **alm** ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:52 +msgid "" +"which creates a file :red:`si222.pattern_HARMONIC` in the working " +"directory. In the pattern file, suggested displacement patterns are " +"defined in Cartesian coordinates. As you can see in the file, there is " +"only one displacement pattern for harmonic IFCs of bulk Si." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:60 +msgid "2. Calculate atomic forces for the displaced configurations" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:62 +msgid "" +"Next, calculate atomic forces for all the displaced configurations " +"defined in :red:`si222.pattern_HARMONIC`. To do so, you first need to " +"decide the magnitude of displacements :math:`\\Delta u`, which should be " +"small so that anharmonic contributions are negligible. In most cases, " +":math:`\\Delta u \\sim 0.01` |Angstrom| is a reasonable choice." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:65 +msgid "" +"Then, prepare input files necessary to run an external DFT code for each " +"configuration. Since this procedure is a little tiresome, we provide a " +"subsidiary Python script for VASP, Quantum-ESPRESSO (QE), and xTAPP. " +"Using the script :red:`displace.py` in the tools/ directory, you can " +"generate the necessary input files as follows:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:69 +#: ../../source/tutorial_pages/silicon.rst:114 +msgid "**QE** ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:74 +#: ../../source/tutorial_pages/silicon.rst:119 +msgid "**VASP** ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:79 +#: ../../source/tutorial_pages/silicon.rst:124 +msgid "**xTAPP** ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:84 +#: ../../source/tutorial_pages/silicon.rst:129 +msgid "**OpenMX** ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:89 +msgid "" +"The ``--mag`` option specifies the displacement length in units of " +"Angstrom. You need to specify an input file with equilibrium atomic " +"positions either by the ``--QE``, ``--VASP``, ``--xTAPP``, ``--OpenMX`` " +"or ``--LAMMPS``." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:92 +msgid "" +"Then, calculate atomic forces for all the configurations. This can be " +"done with a simple shell script as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:110 +msgid "In QE, you need to set tprnfor=.true. to print out atomic forces." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:112 +msgid "" +"The next step is to collect the displacement data and force data by the " +"Python script :red:`extract.py` (also in the tools/ directory). This " +"script can extract atomic displacements, atomic forces, and total " +"energies from multiple output files as follows:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:134 +msgid "" +"In the above examples, atomic displacements and corresponding atomic " +"forces of all the configurations are merged as :red:`DFSET_harmonic`. " +"These files will be used in the following fitting procedure as ``DFSET`` " +"(See :ref:`Format of DFSET `)." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:139 +msgid "" +"For your convenience, we provide the :red:`DFSET_harmonic` file in the " +"reference/ subdirectory. These files are generated by the Quantum-" +"ESPRESSO package with ``--mag=0.02``. You can proceed to the next step by" +" copying these files to the working directory." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:145 +msgid "3. Estimate force constants by fitting" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:147 +msgid "" +"Edit the file :red:`si_alm.in` to perform least-square fitting. Change " +"the ``MODE = suggest`` to ``MODE = optimize`` as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:157 +msgid "Also, add the **&optimize** field as::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:163 +msgid "Then, execute **alm** again ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:168 +msgid "" +"This time **alm** extract harmonic IFCs from the given displacement-force" +" data set (``DFSET_harmonic``)." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:170 +msgid "" +"You can find files :red:`si222.fcs` and :red:`si222.xml` in the working " +"directory. The file :red:`si222.fcs` contains all IFCs in Rydberg atomic " +"units. You can find symmetrically irreducible sets of IFCs in the first " +"part as:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:177 +#, python-brace-format +msgid "" +"Harmonic IFCs :math:`\\Phi_{\\mu\\nu}(i,j)` in the supercell are given in" +" the third column and the multiplicity :math:`P` is the number of times " +"each interaction :math:`(i, j)` occurs within the given cutoff radius. " +"For example, :math:`P = 2` for the pair :math:`(1x, 2x)` because the " +"distance :math:`r_{1,2}` is exactly the same as the distance " +":math:`r_{1,2'}` where the atom 2' is a neighboring image of atom 2 under" +" the periodic boundary condition. If you compare the magnitude of IFCs, " +"the values in the third column should be divided by :math:`P`." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:182 +msgid "" +"In the log file :red:`si_alm.log2`, the :ref:`fitting " +"error` is printed. Try ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:189 +msgid "" +"The other file :red:`si222.xml` contains crystal structure, symmetry, " +"IFCs, and all other information necessary for subsequent phonon " +"calculations." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:195 +msgid "4. Calculate phonon dispersion and phonon DOS" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:197 +msgid "Open the file :red:`si_phband.in` and edit it for your system." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:201 +msgid "" +"Please specify the force-constant file you obtained in step 3 with the " +"``FCSFILE``-tag as above. In the **&cell**-field, you need to define the " +"lattice vector of a **primitive cell**. In phonon dispersion " +"calculations, the first entry in the **&kpoint**-field should be 1 " +"(**KPMODE** = 1)." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:205 +#: ../../source/tutorial_pages/silicon.rst:244 +msgid "Then, execute **anphon** ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:210 +msgid "" +"which creates a file :red:`si222.bands` in the working directory. In this" +" file, phonon frequencies along the given reciprocal path are printed in " +"units of cm\\ :sup:`-1` as:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:216 +msgid "" +"You can plot the phonon dispersion relation with gnuplot or any other " +"plot software." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:218 +msgid "" +"For visualizing phonon dispersion relations, we provide a Python script " +":red:`plotband.py` in the tools/ directory (Matplotlib is required.). Try" +" ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:224 +msgid "Then, the phonon dispersion is displayed as follows:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:230 +msgid "" +"You can save the figure as png, eps, or other formats from this window. " +"You can also change the energy unit of phonon frequency from cm\\ " +":sup:`-1` to THz or meV by the ``--unit`` option. For more detail of the " +"usage of :red:`plotband.py`, type ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:237 +msgid "" +"Next, let us calculate the phonon DOS. Copy :red:`si_phband.in` to " +":red:`si_phdos.in` and edit the **&kpoint** field as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:249 +msgid "" +"This time, **anphon** creates files :red:`si222.dos` and " +":red:`si222.thermo` in the working directory, which contain phonon DOS " +"and thermodynamic functions, respectively. For visualizing phonon DOS and" +" projected DOSs, we provide a Python script :red:`plotdos.py` in the " +"tools/ directory (Matplotlib is required.). The command ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:257 +msgid "will show the phonon DOS of Si by a pop-up window:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:263 +msgid "" +"To improve the resolution of DOS, try again with a denser :math:`k` grid " +"and a smaller ``DELTA_E`` value." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:269 +msgid "5. Estimate cubic IFCs for thermal conductivity" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:272 +msgid "" +"Note that there are more efficient ways to calculate anharmonic IFCs, " +"especially when you calculate the quartic or higher-order terms. Please " +"see :ref:`Tutorial 7.5 ` and :ref:`Tutorial 7.6 " +"` for details." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:276 +msgid "" +"Copy file :red:`si_alm.in` to :red:`si_alm2.in`. Edit the **&general**, " +"**&interaction**, and **&cutoff** fields of :red:`si_alm2.in` as the " +"following::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:286 +msgid "" +"Change the ``PREFIX`` from *si222* to *si222_cubic* and set ``MODE`` to " +"*suggest*." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:294 +msgid "" +"Change the ``NORDER`` tag from ``NORDER = 1`` to ``NORDER = 2`` to " +"include cubic IFCs. Here, we consider cubic interaction pairs up to " +"second nearest neighbors by specifying the cutoff radii as::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:301 +msgid "" +"7.3 Bohr is slightly larger than the distance of second nearest neighbors" +" (7.21461 Bohr). Change the cutoff value appropriately for your own case." +" (Atomic distance can be found in the file :red:`si_alm.log`.)" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:309 +msgid "" +"which creates files si222_cubic.pattern_HARMONIC and " +":red:`si222_cubic.pattern_ANHARM3`." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:311 +msgid "" +"Then, calculate atomic forces of displaced configurations given in the " +"file :red:`si222_cubic.pattern_ANHARM3`, and collect the displacement and" +" force datasets to a file :red:`DFSET_cubic` as you did for harmonic IFCs" +" in Steps 3 and 4." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:314 +msgid "" +"Since making :red:`DFSET_cubic` requires moderate computational " +"resources, you can skip this procedure by copying file " +":red:`reference/DFSET_cubic` to the working directory. The file we " +"provide is generated by the Quantum-ESPRESSO package with ``--mag=0.04``." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:317 +msgid "" +"In :red:`si_alm2.in`, change ``MODE = suggest`` to ``MODE = optimize`` " +"and add the following::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:324 +msgid "" +"By the ``FC2FIX`` tag, harmonic IFCs are fixed to the values in " +":red:`si222.xml`. Then, execute **alm** again ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:330 +msgid "" +"which creates files :red:`si222_cubic.fcs` and :red:`si222_cubic.xml`. " +"This time cubic IFCs are also included in these files." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:333 +msgid "" +"In the above example, we obtained cubic IFCs by least square fitting with" +" harmonic IFCs being fixed to the value of the previous harmonic " +"calculation. You can also estimate both harmonic and cubic IFCs " +"simultaneously instead. To do this, merge :red:`DFSET_harmonic` and " +":red:`DFSET_cubic` as ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:338 +msgid "and change the **&optimize** field as the following::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:349 +msgid "6. Calculate thermal conductivity" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:351 +msgid "" +"Copy file :red:`si_phdos.in` to :red:`si_RTA.in` and edit the ``MODE`` " +"and ``FCSFILE`` tags as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:362 +msgid "In addition, change the :math:`k` grid density as::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:369 +msgid "Then, execute **anphon** as a background job ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:374 +msgid "" +"Please be patient. This can take a while. When the job finishes, you can " +"find a file :red:`si222.kl` in which the lattice thermal conductivity is " +"saved. You can plot this file using gnuplot (or any other plotting " +"softwares) as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:388 +msgid "Calculated lattice thermal conductivity of Si (click to enlarge)" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:390 +msgid "" +"As you can see, the thermal conductivity diverges in :math:`T\\rightarrow" +" 0` limit. This occurs because we only considered intrinsic phonon-phonon" +" scatterings in the present calculation and neglected phonon-boundary " +"scatterings which are dominant in the low-temperature range. The effect " +"of the boundary scattering can be included using the python script " +"``analyze_phonons.py`` in the tools directory::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:397 +msgid "" +"In this script, the phonon lifetimes are altered using the Matthiessen's " +"rule" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:399 +msgid "" +"\\frac{1}{\\tau_{q}^{total}} = \\frac{1}{\\tau_{q}^{p-p}} + " +"\\frac{2|\\boldsymbol{v}_{q}|}{L}." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:403 +msgid "" +"Here, the first term on the right-hand side of the equation is the " +"scattering rate due to the phonon-phonon scattering and the second term " +"is the scattering rate due to a grain boundary of size :math:`L`. The " +"size :math:`L` must be specified using the ``--size`` option in units of " +"nm. The result is also shown in the above figure and the divergence is " +"cured with the boundary effect." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:409 +msgid "" +"When a calculation is performed with a smearing method (``ISMEAR=0 or " +"1``) instead of the tetrahedron method (``ISMEAR=-1``), the thermal " +"conductivity may have a peak structure in the very low-temperature region" +" even without the boundary effect. This peak occurs because of the finite" +" smearing width :math:`\\epsilon` used in the smearing methods. As we " +"decrease the :math:`\\epsilon` value, the peak value of :math:`\\kappa` " +"should disappear. In addition, a very dense :math:`q` grid is necessary " +"for describing phonon excitations and thermal transport in the low-" +"temperature region (regardless of the ``ISMEAR`` value)." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:416 +msgid "7. Analyze results" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:418 +msgid "" +"There are many ways to analyze the result for better understandings of " +"nanoscale thermal transport. Some selected features are introduced below:" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:422 +msgid "Phonon lifetime" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:424 +msgid "" +"The file :red:`si222.result` contains phonon linewidths at irreducible " +":math:`k` points. You can extract phonon lifetime from this file as " +"follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:439 +msgid "Phonon lifetime of Si at 300 K (click to enlarge)" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:441 +msgid "" +"In the above figure, phonon lifetimes calculated with :math:`20\\times " +"20\\times 20\\ q` points are also shown by open circles." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:445 +msgid "Cumulative thermal conductivity" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:447 +msgid "" +"Following the procedure below, you can obtain the :ref:`cumulative " +"thermal conductivity `::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:460 +msgid "Cumulative thermal conductivity of Si at 300 K (click to enlarge)" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:462 +msgid "" +"To draw a smooth line, you have to use a denser :math:`q` grid as shown " +"in the figure by the orange line, which are obtained with " +":math:`20\\times 20\\times 20\\ q` points." +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:466 +msgid "Thermal conductivity spectrum" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:468 +msgid "" +"To calculate the :ref:`spectrum of thermal conductivity `, modify " +"the :red:`si_RTA.in` as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:497 +msgid "" +"The frequency range is specified with the ``EMIN``, ``EMAX``, and " +"``DELTA_E`` tags, and ``KAPPA_SPEC = 1`` is set in the ``&kappa`` field. " +"Then, execute anphon again ::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:502 +msgid "" +"After the calculation finishes, you can find the file " +":red:`si222.kl_spec` which contains the spectra of thermal conductivity " +"at various temperatures. You can plot the data at room temperature as " +"follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:514 +msgid "The spectrum of thermal conductivity of Si at 300 K (click to enlarge)" +msgstr "" + +#: ../../source/tutorial_pages/silicon.rst:517 +#, python-brace-format, python-format +msgid "" +"In the above figure, the computational result with :math:`20\\times " +"20\\times 20\\ q` points is also shown by the dashed line. From the " +"figure, we can observe that low-energy phonons below 200 cm\\ " +":math:`^{-1}` account for more than 80% of the total thermal conductivity" +" at 300 K." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po new file mode 100644 index 00000000..54ea9da4 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po @@ -0,0 +1,245 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/silicon_ifc.rst:12 +msgid "Si : Anharmonic interatomic force constants (IFCs)" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:14 +msgid "" +"This page explains another method to calculate anharmonic interatomic " +"force constants (IFCs) using ALAMODE." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:16 +msgid "The example input files are provided in **example/Si/anharm_IFCs**." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:18 +msgid "Let us move to the example directory." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:27 +msgid "1. Calculate the harmonic IFCs" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:29 +msgid "First, we calculate the harmonic IFCs in the considering supercell." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:31 +msgid "" +"The procedure is the same as explained in :ref:`Tutorial 7.1 " +"`, so we briefly describe the outline here." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:33 +msgid "We first calculate the displacement patterns by **alm**." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:40 +msgid "" +"Then, generate the VASP input files using the generated " +"``si222_harmonic.pattern_HARMONIC`` and the input files in the " +"**VASP_input** directory. After running the VASP calculation and " +"obtaining :red:`DFSET_harmonic` (You can skip this part because " +":red:`DFSET_harmonic` is provided in this tutorial), calculate the " +"harmonic IFCs with" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:53 +msgid "2. Generate the displacement-force data" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:55 +msgid "" +"In :ref:`Tutorial 7.5 `, we used the AIMD " +"calculation to generate random configurations, from which we calculated " +"the anharmonic IFCs." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:58 +msgid "" +"However, the low-energy region of the potential energy surface (PES) can " +"be sampled more efficiently for weakly anharmonic materials or materials " +"without imaginary harmonic frequencies. Here, we use the harmonic IFCs " +"and perform the independent random sampling from the harmonic PES at a " +"given temperature." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:63 +msgid "" +"In preparation, we calculate the phonon frequencies and the polarization " +"vectors at commensurate :math:`q`-points." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:71 +msgid "" +"The information on the :math:`q`-points are written out in " +":red:`si_anphon.in` as follows." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:111 +msgid "" +"Now, delete the unnecessary part of the output and run the **anphon** " +"calculation." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:117 +msgid "" +"The calculated phonon frequencies and the polarization vectors are stored" +" in :red:`si222_harmonic.evec`." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:119 +msgid "" +"With these preparations, we can generate supercells with random " +"displacements by" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:128 +msgid "" +"Here, we generated ``-nd 100`` configurations by randomly sampling from " +"the distribution at ``--temp 300`` K in the harmonic PES." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:131 +msgid "" +"Please run the DFT calculation for each generated supercell using the " +"VASP input in **example/Si/anharm_IFCs/1_harmonic/VASP_input**. Then, use" +" **extract.py** to obtain :red:`DFSET_randomQ` using the procedure " +"explained in :ref:`Tutorial 7.1 `." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:138 +msgid "" +"The imaginary frequencies are replaced by their absolute values in the " +"random sampling. Thus, the procedure can be performed for the strongly " +"anharmonic materials as well." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:141 +msgid "" +"However, the user must be careful whether the generated set of random " +"configurations is a good dataset for calculating IFCs." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:147 +msgid "3. Cross validation (CV)" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:149 +msgid "" +"In this step, we explain how to run the different sets of CV calculations" +" separately." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:151 +msgid "" +"The calculation of different sets can be executed in parallel because " +"they are independent of each other. So, if you have a cluster computer " +"with multiple cores, you can run the calculations of each CV set in " +"separate jobs. The preparation of the input files is slightly " +"complicated, but it will be time-saving when the computational cost of " +"the CV calculation is significant." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:157 +msgid "" +"The input files are :red:`si_alm_cvset1.in` to :red:`si_alm_cvset4.in` in" +" **example/Si/anharm_IFCs/3_cv**." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:159 +msgid "" +"The essential parts of the input file :red:`si_alm_cvset1.in` are as " +"follows." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:161 +msgid "" +"We have ``NDATA = 100`` displacement-force data, and we will perform CV " +"with 4 sets. Thus, we want to use the first 25 data (``NSTART_CV = 1``, " +"``NEND_CV = 25``) in the validation process in the calculation of the " +"first CV set (set1). Note that these 25 sets have to be excluded in the " +"training process (``SKIP = 1-25``)" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:166 +msgid "" +"The input files of the other CV sets are set accordingly. It is important" +" that we use different ``PREFIX`` for each set because the result of " +"another CV set will overwrite the output file otherwise." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:190 +#: ../../source/tutorial_pages/silicon_ifc.rst:233 +msgid "Run the calculation with" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:200 +msgid "After all the calculations are finished, collect the cvscore data with" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:208 +msgid "" +"The number of :math:`\\alpha` for which the calculation is performed can " +"differ depending on the CV sets because the calculation stops in the " +"middle due to the ``STOP_CRITERION``-tag. If the calculations stop at " +"different steps, the Python script stops with an error of \"Inconsistent " +"number of entries\"." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:213 +msgid "" +"In that case, please manually adjust the cvset files so that the number " +"of entries is consistent." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:216 +msgid "" +"The optimal amplitude of regularization (:math:`\\alpha`) can be read " +"from the last line of :red:`si222.cvscore`." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:226 +msgid "4. Calculation of IFCs" +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:228 +msgid "" +"Finally, we calculate the IFCs of silicon in " +"**example/Si/anharm_IFCs/4_optimize**." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:230 +msgid "" +"The input file is :red:`si_alm_opt.in`. Set ``CV = 0`` and set the " +"optimal :math:`\\alpha` with ``L1_ALPHA = 2.25633e-07`` in " +"``&optimize``-field." +msgstr "" + +#: ../../source/tutorial_pages/silicon_ifc.rst:240 +msgid "" +"The calculated IFCs are written out in :red:`si222.xml` and " +":red:`si222.fcs`. The fitting error is" +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po new file mode 100644 index 00000000..e2ba118e --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po @@ -0,0 +1,77 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/silicon_lammps.rst:11 +msgid "Silicon with LAMMPS" +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:13 +msgid "" +"Here, we demonstrate how to use ALAMODE together with LAMMPS. All input " +"files can be found in the **example/Si_LAMMPS** directory. Before " +"starting the tutorial, please build the LAMMPS code (e.g. " +"``lmp_serial``)." +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:17 +msgid "" +"As a simple example, we calculate phonon dispersion curves of Si using " +"the Stillinger-Weber (SW) potential implemented in LAMMPS. First, you " +"need to make two input files for LAMMPS: :red:`in.sw` and " +":red:`Si222.lammps` (file name is arbitrary, though). :red:`in.sw` is the" +" main input file for LAMMPS, in which the type of the empirical force " +"field is defined as follows:" +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:23 +msgid "" +"In the file :red:`Si222.lammps`, the lattice vectors and atomic positions" +" of a relaxed supercell structure are defined as follows:" +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:28 +msgid "" +"Next, please generate a set of structure files for displaced " +"configurations using the python script::" +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:34 +msgid "" +"The pattern files can be generated by the **alm** code as decribed " +":ref:`here `. The above commands create " +"``harm1.lammps`` and ``cubic[01-20].lammps`` structure files. Then, run " +"the following script and calculate atomic forces for the generated " +"structures. This should finish in a few seconds." +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:55 +msgid "" +"After the force calculations are finished, displacement and force data " +"sets can be generated as follows::" +msgstr "" + +#: ../../source/tutorial_pages/silicon_lammps.rst:62 +msgid "" +"Then, using these files and following exactly the same procedure as the " +"last tutorial section, you can calculate phonons and thermal conductivity" +" of Si using the SW potential." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po new file mode 100644 index 00000000..3c7c7255 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po @@ -0,0 +1,308 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/sto_scph.rst:10 +msgid "SrTiO\\ :sub:`3` : A self-consistent phonon example" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:12 +msgid "" +"This page explains how to run a self-consistent phonon (SCP) calculation " +"using ALAMODE. The target material is cubic SrTiO\\ :sub:`3`, which is a " +"well-known perovskite solid exhibiting soft phonons." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:15 +msgid "The example input files are provided in **example/SrTiO3/reference**." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:17 +msgid "Let's move to the example directory" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:27 +msgid "1. Prepare force constants and BORNINFO" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:29 +msgid "" +"In this tutorial, we assume that the harmonic and anharmonic force " +"constants (up to 4th order) are already calculated and only focus on the " +"SCP calculation part. The tutorial for calculating anharmonic force " +"constants is given in another page." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:31 +msgid "" +"To start an SCPH calculation, please copy the force constant files and " +"BORNINFO as follows:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:42 +msgid "The anharmonic force constants were computed using the following settings:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:44 +msgid "VASP, PBEsol, ENCUT = 550 eV" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:46 +msgid "2x2x2 supercell of cubic SrTiO\\ :sub:`3` (40 atoms)" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:48 +msgid "Harmonic force constants were computed using ordinary least squares" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:50 +msgid "" +"Anharmonic force constants were estimated using LASSO from 40 training " +"structures" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:52 +msgid "" +"For more details, please see the `original paper " +"`_." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:58 +msgid "2. Phonons within the harmonic approximation" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:60 +msgid "" +"Before moving onto an SCP calculation, let's first confirm that the cubic" +" STO is dynamically unstable within the harmonic approximation." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:62 +msgid "" +"Please prepare an input file for band structure calculation " +"(``phband.in``) as follows:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:66 +msgid "Please run **anphon** and plot the band structure as" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:77 +msgid "" +"It is clear that phonons are dynamically unstable at the :math:`\\Gamma` " +"and R points." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:82 +msgid "3. Phonons within the self-consistent phonon method" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:84 +msgid "Now, let's include the finite-temperature effect using the SCP method." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:86 +msgid "Please copy ``phband.in`` to ``scph.in`` and edit ``scph.in`` as follows:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:91 +#, python-brace-format +msgid "" +"Here, the ``&scph`` field is added to the input. The important parameters" +" for the SCP calculation are :ref:`KMESH_INTERPOLATE " +"` and :ref:`KMESH_SCPH `. " +"The former defines the :math:`\\boldsymbol{q}`\\ -point mesh used to " +"solve the SCP calculation and perform (inverse) Fourier transformation of" +" dynamical matrices, while the latter defines the " +":math:`\\boldsymbol{q}`\\ -point mesh used to compute the renormalization" +" term associated with the loop self-energy diagram. Also, " +":ref:`SELF_OFFDIAG ` option controls whether the " +"off-diagonal components of the loop self-energy are considered or not. In" +" the above example, we neglect the off-diagonal components to make the " +"calculation faster. We will see the effect of the off-diagonal components" +" later." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:96 +msgid "" +"All :math:`\\boldsymbol{q}` points generated by :ref:`KMESH_INTERPOLATE " +"` should be commensurate with the supercell " +"size (of the harmonic force constant calculation) because :math:`\\Delta " +"D(\\boldsymbol{q}) = D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - " +"D_{\\mathrm{HA}}(\\boldsymbol{q})` is used to interpolate dynamical " +"matrix, for which :math:`D_{\\mathrm{HA}}(\\boldsymbol{q})` should be " +"exact within the harmonic approximation (HA). In the above example, we " +"employ a 2x2x2 supercell, so we should use ``KMESH_INTERPOLATE = 2 2 2`` " +"(or ``KMESH_INTERPOLATE = 1 1 1``, which is less accurate)." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:100 +#, python-brace-format +msgid "" +"The :math:`\\boldsymbol{q}_1` points generated by :ref:`KMESH_SCPH " +"` can be denser than :ref:`KMESH_INTERPOLATE " +"`, but the latter coarser grid must be a subset" +" of the former denser grid. For example, when we use ``KMESH_INTERPOLATE " +"= 2 2 2``, we can set ``KMESH_SCPH = 2 2 2``, ``KMESH_SCPH = 4 4 4``, and" +" so forth, but ``KMESH_SCPH = 3 3 3``, ``KMESH_SCPH = 5 5 5``, ... are " +"not allowed." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:103 +msgid "Now, let's run **anphon** using MPI parallelization." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:110 +msgid "" +"The calculation finishes in ~2 minutes. When it is done, please check if " +"the SCPH iteration reached convergence." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:116 +msgid "" +"We can see that the SCPH loop converged except for :math:`T = 0` K. In " +"the working directory, the following files are created:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:119 +msgid "" +"``STO_scph2-2.scph_dymat`` : Anharmonic corrections to the dynamical " +"matrix, :math:`\\Delta D(\\boldsymbol{q}, T) = " +"D_{\\mathrm{SCPH}}(\\boldsymbol{q}, T) - " +"D_{\\mathrm{HA}}(\\boldsymbol{q})`, are stored. This file can be used to " +"restart an SCP calculation with the same ``KMESH_*`` and ``SELF_OFFDIAG``" +" parameters." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:120 +msgid "" +"``STO_scph2-2.scph_dfc2`` : Anharmonic corrections to the second-order " +"force constants, :math:`\\Delta \\Phi(\\boldsymbol{r}(\\ell), T) = " +"M^{\\frac{1}{2}} \\Delta D(\\boldsymbol{r}(\\ell), T) M^{\\frac{1}{2}}`, " +"are stored, where :math:`M` is the diagonal matrix whose elements are " +"atomic masses, and :math:`\\Delta D(\\boldsymbol{r}(\\ell), T) = " +"N_{q}^{-1} \\sum_{\\boldsymbol{q}} \\Delta D(\\boldsymbol{q}, T) " +"e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell)}`. This file is used to " +"create effective second-order force constants via ``dfc2`` (for the " +"ALAMODE force-constant XML format) or ``scph_to_qefc.py`` (Quantum-" +"ESPRESSO fc format)." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:121 +msgid "" +"``STO_scph2-2.scph_bands`` : Self-consistent phonon band structures at " +"various temperatures." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:123 +msgid "Let's plot the finite-temperature band structures." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:138 +msgid "" +"The soft modes are stabilized by the SCP calculation and exhibit " +"significant temperature dependences." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:142 +msgid "" +"If you are interested, please check the dependencies of the results on " +"``SELF_OFFDIAG`` and ``KMESH_SCPH`` values." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:147 +msgid "4. Thermodynamics from the self-consistent phonon method" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:149 +msgid "" +"We next compute various thermodynamic functions, including the " +"vibrational free energy, mean square displacement (MSD), using the SCP " +"calculation. Please copy ``scph.in`` to ``scph2.in`` and edit " +"``scph2.in`` as follows:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:155 +msgid "" +"We use the same ``PREFIX`` as before so that the code can restart the " +"calculation from ``STO_scph2-2.scph_dymat``. The code can skip the most " +"expensive part of the SCP calculation, so we run **anphon** without MPI:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:162 +msgid "" +"When the calculation finishes, the following files are created in the " +"working directory:" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:164 +msgid "" +"``STO_scph2-2.scph_dos`` : Phonon density of states at various " +"temperatures" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:165 +msgid "``STO_scph2-2.scph_msd`` : Temperature-dependent MSDs for each atom" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:166 +msgid "" +"``STO_scph2-2.scph_thermo`` : Heat capacity and vibrational free energies" +" at various temperatures" +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:168 +msgid "" +"These files can be plotted and processed easily. For example, let's plot " +"the MSD of Sr, Ti, and O atoms using gnuplot." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:185 +msgid "" +"We can see that the MSD of an oxygen is large in the plane perpendicular " +"to the nearest Ti-O bond direction." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:187 +msgid "" +"In the ``STO_scph2-2.scph_thermo`` file, vibrational free energies within" +" the SCP theory are stored, which can be used to predict phase stability " +"and thermal expansitivy of anharmonic materials. In the file, 3-5 columns" +" give vibrational free energies." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:196 +msgid "" +"The 3rd column is the QHA-like term and the 4th column is the correction " +"term necessary for the vibrational free energy to satisfy the " +"thermodynamic condition of " +":math:`S_{\\mathrm{vib}}=-\\frac{dF_{\\mathrm{vib}}}{dT}` . The 5th " +"column is the sum of the 3rd and 4th columns, which gives the correct " +"vibrational free energy within the SCP scheme. So, the values in the 5th " +"column should be used for phase stability and thermal expansivity " +"calculations." +msgstr "" + +#: ../../source/tutorial_pages/sto_scph.rst:200 +msgid "" +"Since the SCP calculation did not converge at 0 K, the thermodynamic " +"quantities at 0 K are incorrect and should not be used for any purposes." +msgstr "" + diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po new file mode 100644 index 00000000..9bbe0a02 --- /dev/null +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po @@ -0,0 +1,318 @@ +# SOME DESCRIPTIVE TITLE. +# Copyright (C) 2014, Terumasa Tadano +# This file is distributed under the same license as the ALAMODE package. +# FIRST AUTHOR , 2026. +# +#, fuzzy +msgid "" +msgstr "" +"Project-Id-Version: ALAMODE 2.0\n" +"Report-Msgid-Bugs-To: \n" +"POT-Creation-Date: 2026-06-29 21:28+0900\n" +"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n" +"Last-Translator: FULL NAME \n" +"Language: ja\n" +"Language-Team: ja \n" +"Plural-Forms: nplurals=1; plural=0;\n" +"MIME-Version: 1.0\n" +"Content-Type: text/plain; charset=utf-8\n" +"Content-Transfer-Encoding: 8bit\n" +"Generated-By: Babel 2.18.0\n" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:12 +msgid "ZnO : A QHA-based structural optimization example" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:14 +msgid "" +"This page explains how to calculate crystal structures at finite " +"temperatures (:math:`T`) based on the quasiharmonic approximation (QHA)." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:16 +msgid "Let's move to the example directory" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:25 +msgid "1. Prepare force constants" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:27 +msgid "" +"This tutorial assumes that the harmonic and anharmonic force constants " +"are already calculated up to fourth order. Here, please unzip all the XML" +" files in **example/ZnO/qha_relax** and " +"**example/ZnO/qha_relax/strain_IFC** before running the calculation." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:32 +msgid "" +"We use the harmonic IFCs calculated in the :math:`4\\times 4\\times 2` " +"supercell and the anharmonic IFCs calculated in the :math:`3\\times " +"3\\times 2` supercell due to the high computational cost of the DFT " +"calculations for the anharmonic IFCs. This treatment is justified because" +" the higher-order IFCs tend to be more localized in real space." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:42 +msgid "2. Prepare the additional input files." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:44 +msgid "" +"We need to calculate the elastic constants, the strain-force coupling, " +"and the strain-harmonic-IFC coupling to calculate the " +":math:`T`-dependence of the shape of the unit cell. These input files " +"must be placed in the directory named as the value of " +"``STRAIN_IFC_DIR``-tag, specified in ``&relax``-field in the input file " +"of :red:`anphon`." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:49 +msgid "" +"The second-order elastic constants (SOEC) and the third-order elastic " +"constants (TOEC) need to be calculated by yourself. The name of the input" +" file must be :red:`elastic_constants.in`. The format of " +":red:`elastic_constants.in` is as follows. ::" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:66 +msgid "" +":math:`V_{cell}` is the volume of the unit cell and :math:`C_{\\mu_1 " +"\\nu_1, \\mu_2 \\nu_2} = \\frac{1}{V}\\frac{\\partial U}{\\partial " +"u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 \\nu_2}}`, :math:`C_{\\mu_1 \\nu_1," +" \\mu_2 \\nu_2, \\mu_3 \\nu_3} = \\frac{1}{V}\\frac{\\partial " +"U}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 \\nu_2} \\partial " +"u_{\\mu_3 \\nu_3}}` are the second-order and third-order elastic " +"constants. The values in :red:`elastic_constants.in` should be in Rydberg" +" unit." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:72 +msgid "" +"The strain-force coupling can be calculated using the `strainIFCcoupling " +"`_ code." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:74 +msgid "" +"Suppose the strain-force coupling is zero, i.e., the atomic force is zero" +" when we apply finite strain with fixed fractional atomic coordinates. In" +" that case you can set ``RENORM_2TO1ST=0`` and omit the corresponding " +"input file. To use ``RENORM_2TO1ST=1``, we need to impose rotational " +"invariance on the IFCs (See Appendix C of the `original paper " +"`_ for the proof), which is not " +"recommended because it usually worsens the fitting error." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:79 +msgid "" +"The name of the input file of the strain-force coupling must be " +":red:`strain_force.in`." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:81 +#, python-brace-format +msgid "" +"In this tutorial, the following block of the input file means that if we " +"apply the strain :math:`u_{xx}= 0.005`, the atomic force that acts on the" +" first atom is :math:`(f_x, f_y, f_z) = (0.000000, -0.034812, " +"-0.022224)` [Ry/Bohr], e.t.c. ::" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:92 +msgid "" +"The meaning of the weight ``1.0`` is similar to that in the next " +"paragraph." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:94 +msgid "" +"Note that if we use the `strainIFCcoupling " +"`_ code, we can obtain a " +"set of input files that follows this format." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:96 +msgid "" +"The strain-harmonic-IFC coupling can be calculated using the " +"`strainIFCcoupling `_ " +"code. The input files are :red:`strain_harmonic.in` and the related XML " +"files." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:99 +msgid "For example, ::" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:104 +#, python-brace-format +msgid "" +"in :red:`strain_harmonic.in` means that " +":red:`ZnO442_harmonic_xx_0005.xml` is the XML file of the harmonic IFCs " +"with the strain :math:`u_{xx} = 0.005`. The weight is ``1.0`` in this " +"case because we use the one-sided difference to calculate" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:107 +msgid "" +":math:`\\frac{\\partial " +"\\widetilde{\\Phi}_{\\mu\\mu'}(0\\alpha,R'\\alpha')}{\\partial u_{xx}} " +"\\simeq \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - " +"\\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{0.005}`." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:109 +msgid "If you use the central difference method" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:111 +msgid "" +":math:`\\frac{\\partial " +"\\widetilde{\\Phi}_{\\mu\\mu'}(0\\alpha,R'\\alpha')}{\\partial u_{xx}} " +"\\simeq \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - " +"\\widetilde{\\Phi}(u_{xx} = -0.005)}{0.005\\times2}`" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:113 +msgid "" +":math:`= 0.5\\times \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - " +"\\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{0.005} + 0.5\\times " +"\\frac{\\widetilde{\\Phi}(u_{xx} = -0.005) - \\widetilde{\\Phi}(u_{\\mu " +"\\nu} = 0.0)}{-0.005}`," +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:115 +msgid "the corresponding :red:`strain_harmonic.in` would be like ::" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:121 +msgid "" +"with respective weights of ``0.5`` " +"(:red:`ZnO442_harmonic_xx_minus_0005.xml` is not provided in this " +"tutorial)." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:123 +msgid "For the off-diagonal strain, ::" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:128 +#, python-brace-format +msgid "" +"means that :red:`ZnO442_harmonic_yz_00025.xml` is the set of harmonic " +"IFCs with :math:`u_{yz} = u_{zy} = 0.005/2 = 0.0025`." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:130 +msgid "" +"Note that if you use the `strainIFCcoupling " +"`_ code, you can obtain a " +"set of input files that follows this format." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:136 +msgid "3. Prepare the input file." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:138 +msgid "" +"The input file for the :red:`anphon` calculation is " +":red:`ZnO_qha_thermo.in`." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:142 +#, python-brace-format +msgid "" +"We set ``KMESH_QHA = 4 4 2`` to save the computational cost. In addition," +" the convergence threshold of the structural optimization " +"(``COORD_CONV_TOL = 1.0e-5`` and ``CELL_CONV_TOL = 1.0e-5``) may not be " +"small enough if you want to calculate the thermal expansion coefficient " +":math:`\\alpha(T) = \\frac{1}{V}\\frac{\\partial V}{\\partial T}` by " +"finite-difference method with a small temperature difference." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:148 +msgid "" +"These parameters should be chosen carefully to obtain accurate " +"calculation results." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:150 +msgid "Run the calculation with" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:160 +msgid "4. Analyze the calculation results." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:162 +msgid "" +"We can plot the :math:`T`-dependence of the thermal strain, which is " +"written in :red:`ZnO_qha.umn_tensor`, with" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:168 +msgid "to obtain the following figure." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:170 +msgid "" +"We can see that the thermal expansion is negative at low temperatures, " +"and it turns positive at high temperatures. The pace of expansion of the " +":math:`a`-axis is faster than that of the :math:`c`-axis, which agrees " +"with the result in `the paper `_." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:177 +#, python-brace-format +msgid "" +"The temperature-dependence of the thermal strain of ZnO. In this wurtzite" +" case, :math:`u_{xx} = u_{yy} = a(T)/a(T=0)-1.0`, :math:`u_{zz} = " +"c(T)/c(T=0)-1.0`, where :math:`a(T)` and :math:`c(T)` are the " +":math:`T`-dependent lengths of the :math:`a` and :math:`c`-axis " +"respectively." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:179 +msgid "" +"The ZSISA (zero static internal stress approximation) and the v-ZSISA " +"(volumetric ZSISA) are approximate optimization schemes often used in QHA" +" calculations. The definition and the accuracy of these methods are " +"discussed in `our original paper `_." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:183 +msgid "" +"ZSISA and v-ZSISA calculations can be performed by changing " +"``QHA_SCHEME``-tag in ``&qha``-field. We can see that ZSISA accurately " +"reproduces the :math:`T`-dependence of the unit cell shape. v-ZSISA " +"underestimates the anisotropy of the thermal expansion, while it gives a " +"good estimation of the :math:`T`-dependence of the volume of the unit " +"cell, which is consistent with the general theorem shown in the paper." +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:188 +msgid "" +"We can also calculate the :math:`T`-induced change of the electric " +"polarization by" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:190 +msgid "" +":math:`P_{\\mu}(T) - P_{\\mu}(T=0) =\\frac{1}{V_{cell}} \\sum_{\\alpha " +"\\nu} Z^*_{\\alpha \\mu \\nu} u^{(0)}_{\\alpha \\nu}+\\sum_{\\mu_1 " +"\\nu_1}d_{\\mu, \\mu_1 \\nu_1} u_{\\mu_1 \\nu_1},`" +msgstr "" + +#: ../../source/tutorial_pages/zno_qha_relax.rst:192 +#, python-brace-format +msgid "" +"where :math:`Z^*_{\\alpha \\mu \\nu}` are the Born effective charges and " +":math:`d_{\\mu, \\mu_1 \\nu_1}` are the piezoelectric tensors, which can " +"be calcualted using DFPT in the reference structure. The " +":math:`T`-dependent atomic displacements :math:`u^{(0)}_{\\alpha \\nu}` " +"and the strain tensor :math:`u_{\\mu_1 \\nu_1}` are written in " +":red:`ZnO_qha.atom_disp` and :red:`ZnO_qha.umn_tensor` respectively." +msgstr "" + From 3177ccbddf8027f3165375bdbe104cb3cbf9cc62 Mon Sep 17 00:00:00 2001 From: ttadano Date: Mon, 29 Jun 2026 22:00:56 +0900 Subject: [PATCH 2/3] docs: fix Japanese PDF CI build (use makeindex, not xindy) The Build Japanese PDF job failed with "Can't exec xindy". For non-pdflatex engines Sphinx defaults the LaTeX index builder to xindy, which is a separate system package not in the job's TeX Live install (it happened to be present in a full local TeX Live, so it passed locally). The index here is Latin (tag/function names), so set latex_use_xindy = False to use makeindex instead -- it ships with TeX Live and is already what the English pdflatex build uses, keeping the CI install self-contained. Verified end to end: PDF builds via makeindex with zero xindy references. Co-Authored-By: Claude Opus 4.8 (1M context) --- docs/source/conf.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/docs/source/conf.py b/docs/source/conf.py index 6e823d96..8aa5e6f4 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -256,6 +256,11 @@ # otherwise aborts the build against the Latin body font set by fontspec. latex_elements["polyglossia"] = "" latex_elements["babel"] = "" + # For non-pdflatex engines Sphinx defaults the index builder to xindy, an + # extra system dependency. The index here is Latin (tag/function names), so + # use makeindex instead -- it ships with TeX Live (and is what the English + # pdflatex build already uses), keeping the CI TeX install self-contained. + latex_use_xindy = False # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, From c96449f116b4398c1229720131825feffd87c7f5 Mon Sep 17 00:00:00 2001 From: ttadano Date: Mon, 29 Jun 2026 22:24:44 +0900 Subject: [PATCH 3/3] docs: translate the Japanese documentation catalogs MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Fill in all 24 ja gettext catalogs (1728 messages) with Japanese translations of the English source. Technical terms are given in Japanese with the English in parentheses on first use (e.g. 非調和力定数 (anharmonic force constants)); code blocks, reST roles, inline literals, math, tags/keywords, file and program names are kept verbatim. Also fix five entries where a CJK character sat directly against inline reST markup (e.g. 。:doc:, ``...``（, :red:`...`（), which docutils does not recognize as a markup boundary. Inserted the escaped-space idiom (\ ) at those boundaries so the roles/links/emphasis parse correctly and render with no visible space. Verified: all catalogs parse (msgfmt/babel), entry counts unchanged; Japanese HTML builds with no translation warnings (:doc: links and emphasis render); Japanese PDF builds via lualatex+makeindex (159 pages, no missing glyphs). Co-Authored-By: Claude Opus 4.8 (1M context) --- .../locale/ja/LC_MESSAGES/alm_python.po | 213 +++-- docs/source/locale/ja/LC_MESSAGES/alm_root.po | 2 +- .../ja/LC_MESSAGES/almdir/formalism_alm.po | 131 ++- .../locale/ja/LC_MESSAGES/almdir/inputalm.po | 665 +++++++------- .../locale/ja/LC_MESSAGES/almdir/outputalm.po | 47 +- .../locale/ja/LC_MESSAGES/anphon_root.po | 2 +- .../LC_MESSAGES/anphondir/formalism_anphon.po | 294 +++---- .../ja/LC_MESSAGES/anphondir/inputanphon.po | 824 +++++++++--------- .../ja/LC_MESSAGES/anphondir/outputanphon.po | 147 ++-- docs/source/locale/ja/LC_MESSAGES/download.po | 9 +- docs/source/locale/ja/LC_MESSAGES/faq.po | 39 +- docs/source/locale/ja/LC_MESSAGES/index.po | 11 +- docs/source/locale/ja/LC_MESSAGES/install.po | 175 ++-- docs/source/locale/ja/LC_MESSAGES/intro.po | 145 ++- .../locale/ja/LC_MESSAGES/quickstart.po | 95 +- docs/source/locale/ja/LC_MESSAGES/tutorial.po | 2 +- .../ja/LC_MESSAGES/tutorial_pages/bto_ifc.po | 85 +- .../tutorial_pages/bto_scph_relax.po | 71 +- .../pbte_nonanalytic_correction.po | 77 +- .../ja/LC_MESSAGES/tutorial_pages/silicon.po | 185 ++-- .../LC_MESSAGES/tutorial_pages/silicon_ifc.po | 75 +- .../tutorial_pages/silicon_lammps.po | 17 +- .../ja/LC_MESSAGES/tutorial_pages/sto_scph.po | 91 +- .../tutorial_pages/zno_qha_relax.po | 87 +- 24 files changed, 1742 insertions(+), 1747 deletions(-) diff --git a/docs/source/locale/ja/LC_MESSAGES/alm_python.po b/docs/source/locale/ja/LC_MESSAGES/alm_python.po index e58c60b6..f183d2ce 100644 --- a/docs/source/locale/ja/LC_MESSAGES/alm_python.po +++ b/docs/source/locale/ja/LC_MESSAGES/alm_python.po @@ -21,11 +21,11 @@ msgstr "" #: ../../source/alm_python.rst:4 msgid "ALM Python interface (external regressors)" -msgstr "" +msgstr "ALM Python インターフェース (外部回帰器)" #: ../../source/alm_python.rst:7 msgid "Overview" -msgstr "" +msgstr "概要" #: ../../source/alm_python.rst:9 msgid "" @@ -36,11 +36,11 @@ msgid "" "matrix** :math:`(A, b)` so that *any* external regressor can be used to " "determine the anharmonic interatomic force constants (IFCs) and the " "result written back into an anphon-readable file." -msgstr "" +msgstr "ALAMODE 2.0dev には、ALM 力定数 (force constant) ライブラリ (パッケージ名 ``alm``) への `nanobind `_ ベースの Python インターフェースが付属しています。組み込みソルバー (通常最小二乗法、elastic-net、adaptive LASSO) に加えて、このインターフェースは ALM の\\ **厳密なセンシング行列 (exact sensing matrix)** :math:`(A, b)` を公開します。これにより、\\ *任意の*\\ 外部回帰器を用いて非調和原子間力定数 (anharmonic interatomic force constants, IFCs) を決定し、その結果を anphon が読み取れるファイルに書き戻すことができます。" #: ../../source/alm_python.rst:16 msgid "The intended workflow is::" -msgstr "" +msgstr "想定しているワークフローは次のとおりです::" #: ../../source/alm_python.rst:21 msgid "" @@ -48,7 +48,7 @@ msgid "" "and a complete worked example using the scikit-learn regressors **ARD**, " "**BayesianRidge**, **RFECV**, and a small **Bayesian LASSO** (Gibbs) " "sampler." -msgstr "" +msgstr "このページでは、インストール (installation)、守るべき規約、そして scikit-learn の回帰器 **ARD**、**BayesianRidge**、**RFECV**、および小規模な **Bayesian LASSO** (Gibbs) サンプラーを用いた完全な実例を解説します。" #: ../../source/alm_python.rst:27 msgid "" @@ -56,7 +56,7 @@ msgid "" "C/cython wrapper and keeps the same high-level API (``define`` / " "``set_training_data`` / ``get_matrix_elements`` / ``get_fc`` / ``set_fc``" " / ``save_fc`` / ``optimizer_control``)." -msgstr "" +msgstr "このインターフェースは ``2.0dev`` ブランチを対象としています。従来の C/cython ラッパーを置き換えるもので、同じ高レベル API (``define`` / ``set_training_data`` / ``get_matrix_elements`` / ``get_fc`` / ``set_fc`` / ``save_fc`` / ``optimizer_control``) を維持しています。" #: ../../source/alm_python.rst:34 msgid "" @@ -66,11 +66,11 @@ msgid "" "class is fully RAII). A ``with`` block — or an explicit ``alm_delete()``" " — is **optional**: use it only for a prompt, deterministic release, e.g." " inside a loop that builds many large sensing matrices." -msgstr "" +msgstr "**オブジェクトの寿命。** C++ インスタンスは ``ALM.__init__`` 内で生成されるため、``a = ALM(lavec, xcoord, numbers)`` は直ちに使用可能であり、``a`` がスコープを外れると自動的に解放されます (基盤となる C++ クラスは完全に RAII です)。``with`` ブロック (または明示的な ``alm_delete()``) は**任意**です。多数の大きなセンシング行列を構築するループの中など、即時かつ確定的な解放が必要な場合にのみ使用してください。" #: ../../source/alm_python.rst:45 msgid "Installation" -msgstr "" +msgstr "インストール" #: ../../source/alm_python.rst:47 msgid "" @@ -79,50 +79,50 @@ msgid "" "Eigen, HDF5, a BLAS/LAPACK backend, OpenMP) plus the build front-end " "(``nanobind``, ``scikit-build-core``) and, for the external regressors, " "``scikit-learn``." -msgstr "" +msgstr "Python インターフェースは ALM の C++ ソースをバインディングとともにコンパイルするため、ALM 本体と同じ依存関係 (spglib、Boost、Eigen、HDF5、BLAS/LAPACK バックエンド、OpenMP) に加えて、ビルドフロントエンド (``nanobind``、``scikit-build-core``)、そして外部回帰器のための ``scikit-learn`` を必要とします。" #: ../../source/alm_python.rst:53 msgid "Step 1. Create an environment" -msgstr "" +msgstr "ステップ 1. 環境を作成する" #: ../../source/alm_python.rst:55 msgid "" "The easiest route is conda-forge, reusing the project environment file " "and adding the wrapper-specific packages::" -msgstr "" +msgstr "最も簡単な方法は conda-forge を使うことです。プロジェクトの環境ファイルを再利用し、ラッパー固有のパッケージを追加します::" #: ../../source/alm_python.rst:65 msgid "Step 2. Build and install the wrapper" -msgstr "" +msgstr "ステップ 2. ラッパーをビルドしてインストールする" #: ../../source/alm_python.rst:67 msgid "From the top of the source tree::" -msgstr "" +msgstr "ソースツリーの最上位ディレクトリから次を実行します::" #: ../../source/alm_python.rst:76 msgid "" "If CMake selects the wrong BLAS, add ``-C " "cmake.define.BLA_VENDOR=OpenBLAS``." -msgstr "" +msgstr "CMake が誤った BLAS を選択する場合は、``-C cmake.define.BLA_VENDOR=OpenBLAS`` を追加してください。" #: ../../source/alm_python.rst:79 msgid "Step 3. Verify" -msgstr "" +msgstr "ステップ 3. 確認する" #: ../../source/alm_python.rst:90 msgid "A note on the BLAS backend and performance" -msgstr "" +msgstr "BLAS バックエンドと性能に関する注意" #: ../../source/alm_python.rst:92 msgid "On **Linux**, conda's NumPy links a threaded **OpenBLAS**." -msgstr "" +msgstr "**Linux** では、conda の NumPy はマルチスレッドの **OpenBLAS** にリンクされます。" #: ../../source/alm_python.rst:93 msgid "" "On **macOS**, the pip/conda NumPy may link **Apple Accelerate**, whose " "eigensolver runs single-threaded and ignores ``OMP_NUM_THREADS`` / " "``OPENBLAS_NUM_THREADS``." -msgstr "" +msgstr "**macOS** では、pip/conda の NumPy が **Apple Accelerate** にリンクされることがあります。その固有値ソルバーはシングルスレッドで動作し、``OMP_NUM_THREADS`` / ``OPENBLAS_NUM_THREADS`` を無視します。" #: ../../source/alm_python.rst:97 msgid "" @@ -133,46 +133,46 @@ msgid "" "therefore **process-level parallelism across independent fits** " "(different ``ndata`` / functionals / orders), not BLAS threads — see " ":ref:`alm_python_performance`." -msgstr "" +msgstr "いくつかの外部回帰器 (特に ``ARDRegression``) は、処理時間の大半を対称固有値分解に費やしますが、これはバックエンドによらず**並列化の効率が低い**です (:math:`p\\approx8000` で測定した高速化は 12 スレッドでわずか約 1.16 倍でした)。したがって多数のコアを有効に活用する方法は、BLAS スレッドではなく、**独立したフィット間でのプロセスレベルの並列化** (異なる ``ndata`` / 汎関数 / 次数) です。:ref:`alm_python_performance` を参照してください。" #: ../../source/alm_python.rst:108 msgid "Conventions you must respect" -msgstr "" +msgstr "守るべき規約" #: ../../source/alm_python.rst:110 msgid "" "These follow the ALM command-line interface (CLI) and are easy to get " "wrong:" -msgstr "" +msgstr "これらは ALM のコマンドラインインターフェース (CLI) に従っており、間違えやすい点です:" #: ../../source/alm_python.rst:114 msgid "**Units.**" -msgstr "" +msgstr "**単位。**" #: ../../source/alm_python.rst:116 msgid "" "The lattice vectors passed to ``ALM(...)`` must be in **Bohr** (multiply " "Å by ``1.8897259886``)." -msgstr "" +msgstr "``ALM(...)`` に渡す格子ベクトルは **Bohr** 単位でなければなりません (Å に ``1.8897259886`` を掛けます)。" #: ../../source/alm_python.rst:118 msgid "" "The displacements ``u`` and forces ``f`` in a ``DFSET`` are read **as-is " "in atomic units** (Bohr and Ry/Bohr) — do **not** convert them." -msgstr "" +msgstr "``DFSET`` 内の変位 (displacement) ``u`` と力 (force) ``f`` は**原子単位のまま** (Bohr および Ry/Bohr) で読み込まれます。これらを変換**しないで**ください。" #: ../../source/alm_python.rst:120 msgid "" "The force constants returned by ``get_fc`` / written by ``save_fc`` are " "converted to eV/Å\\ :sup:`n` by ALM." -msgstr "" +msgstr "``get_fc`` が返す、または ``save_fc`` が書き出す力定数は、ALM によって eV/Å\\ :sup:`n` に変換されます。" #: ../../source/alm_python.rst:123 msgid "" "``ALM(lavec, xcoord, numbers)`` takes the **primitive** cell: ``lavec`` " "(3x3, Bohr), ``xcoord`` (fractional, ``(nat, 3)``), ``numbers`` (atomic " "numbers :math:`Z`). Map it to the supercell with ``set_supercell``." -msgstr "" +msgstr "``ALM(lavec, xcoord, numbers)`` は**基本セル (primitive cell)** を受け取ります: ``lavec`` (3x3、Bohr)、``xcoord`` (分率座標、``(nat, 3)``)、``numbers`` (原子番号 :math:`Z`)。``set_supercell`` でスーパーセル (supercell) へ対応付けます。" #: ../../source/alm_python.rst:126 msgid "" @@ -180,7 +180,7 @@ msgid "" "number of atomic species. Values are **in bohr** (same convention as the" " CLI ``&cutoff`` field). Use a **negative** value for \"no cutoff\". " "Index 0 is the harmonic term, index 1 the cubic, etc." -msgstr "" +msgstr "``cutoff_radii`` の形状は ``(maxorder, nkd, nkd)`` で、``nkd`` は原子種の数です。値は **bohr 単位** です (CLI の ``&cutoff`` フィールドと同じ規約)。「カットオフなし」には**負**の値を使います。インデックス 0 は調和 (harmonic) 項、インデックス 1 は 3 次 (cubic) 項、などとなります。" #: ../../source/alm_python.rst:130 msgid "" @@ -188,11 +188,11 @@ msgid "" "invariance (acoustic sum rule, ``ICONST=11``). ``get_matrix_elements`` " "then returns the **constraint-reduced** matrix whose number of columns " "equals ``get_number_of_free_parameters()``." -msgstr "" +msgstr "``set_constraint(translation=True)`` は代数的な並進不変性 (音響和則、``ICONST=11``) を適用します。これにより ``get_matrix_elements`` は、列数が ``get_number_of_free_parameters()`` に等しい**制約により縮約された**行列を返します。" #: ../../source/alm_python.rst:139 msgid "Example inputs" -msgstr "" +msgstr "入力例" #: ../../source/alm_python.rst:141 msgid "" @@ -200,49 +200,49 @@ msgid "" "(``example/BaTiO3/anharm_IFCs/``). It determines cubic and quartic IFCs " "of a :math:`2\\times2\\times2` (40-atom) supercell with the harmonic FCs " "fixed — exactly the setup of the CLI input ``4_optimize/BTO_alm_opt.in``:" -msgstr "" +msgstr "ここでは ALAMODE に付属する立方晶 **BaTiO3** の例 (``example/BaTiO3/anharm_IFCs/``) を使用します。これは、調和力定数を固定したまま :math:`2\\times2\\times2` (40 原子) スーパーセルの 3 次および 4 次 IFCs を決定します。これは CLI 入力 ``4_optimize/BTO_alm_opt.in`` とまったく同じ設定です:" #: ../../source/alm_python.rst:150 msgid "Input" -msgstr "" +msgstr "入力" #: ../../source/alm_python.rst:151 msgid "Role" -msgstr "" +msgstr "役割" #: ../../source/alm_python.rst:152 msgid "``cBTO222_harmonic.xml``" -msgstr "" +msgstr "``cBTO222_harmonic.xml``" #: ../../source/alm_python.rst:153 msgid "harmonic (FC2) force constants, fixed during the fit (``FC2FIX``)" -msgstr "" +msgstr "調和 (FC2) 力定数。フィット中は固定されます (``FC2FIX``)" #: ../../source/alm_python.rst:154 msgid "``3_cv/reference/DFSET_AIMD_random``" -msgstr "" +msgstr "``3_cv/reference/DFSET_AIMD_random``" #: ../../source/alm_python.rst:155 msgid "" "80 displacement-force snapshots of the 40-atom supercell (atomic units; " "produced by the example's MD -> DFSET workflow in steps 1-2, with a " "reference copy shipped under ``3_cv/reference/``)" -msgstr "" +msgstr "40 原子スーパーセルの変位-力スナップショット 80 個 (原子単位。この例のステップ 1-2 の MD -> DFSET ワークフローで生成され、参照用コピーが ``3_cv/reference/`` 以下に付属しています)" #: ../../source/alm_python.rst:158 msgid "5-atom cubic primitive cell" -msgstr "" +msgstr "5 原子の立方晶基本セル" #: ../../source/alm_python.rst:159 msgid "Ba/Ti/O, lattice constant :math:`a_0 = 7.5316` bohr (defined inline below)" -msgstr "" +msgstr "Ba/Ti/O、格子定数 :math:`a_0 = 7.5316` bohr (以下にインラインで定義)" #: ../../source/alm_python.rst:161 msgid "" "Model (from the example input): ``NORDER = 3``, ``NBODY = 2 3 3``, cutoff" " radii **15.0 bohr (cubic)** and **9.0 bohr (quartic)**, harmonic term " "fixed." -msgstr "" +msgstr "モデル (この例の入力より): ``NORDER = 3``、``NBODY = 2 3 3``、カットオフ半径 **15.0 bohr (3 次)** および **9.0 bohr (4 次)**、調和項は固定。" #: ../../source/alm_python.rst:166 msgid "" @@ -250,18 +250,18 @@ msgid "" " The Python wrapper instead takes the **primitive** cell and maps it to " "the supercell with ``set_supercell`` (``transmat_to_super = diag(2, 2, " "2)``). Both describe the same 40-atom system." -msgstr "" +msgstr "CLI 入力は**スーパーセル**と ``PRIMCELL`` (スーパー→基本) を与えます。一方、Python ラッパーは**基本セル**を受け取り、``set_supercell`` (``transmat_to_super = diag(2, 2, 2)``) でスーパーセルへ対応付けます。どちらも同じ 40 原子系を記述します。" #: ../../source/alm_python.rst:171 msgid "" "A ``DFSET`` lists, for each of the ``nat_super`` atoms, one line ``ux uy " "uz fx fy fz`` (Bohr, Ry/Bohr), concatenated over all snapshots. It is " "read with this dependency-free helper (or use ``ase`` / your own reader):" -msgstr "" +msgstr "``DFSET`` は、``nat_super`` 個の各原子について 1 行 ``ux uy uz fx fy fz`` (Bohr、Ry/Bohr) を列挙し、それを全スナップショットにわたって連結したものです。これは、依存関係のない次のヘルパー (または ``ase`` / 独自のリーダー) で読み込めます:" #: ../../source/alm_python.rst:191 msgid "Complete example: fitting with an external regressor" -msgstr "" +msgstr "完全な例: 外部回帰器によるフィッティング" #: ../../source/alm_python.rst:193 msgid "" @@ -272,18 +272,18 @@ msgid "" "reports ALM's **relative error** — the residual normalized by the **total" " forces** (not by the anharmonic residual), which is what ALM's " "``.cvscore`` files report." -msgstr "" +msgstr "以下の関数は、BaTiO3 の基本セルを定義し、ALM の厳密な :math:`(A, b)` を抽出し、それを**列正規化** (正則化がすべての列を対等に扱うようにする) し、選択した回帰器でフィットし、解を書き戻し、anphon が読める ``.h5`` を保存します。また、ALM の**相対誤差** (residual を**全体の力**で正規化したもので、非調和残差で正規化したものではない) も報告します。これは ALM の ``.cvscore`` ファイルが報告する値です。" #: ../../source/alm_python.rst:256 msgid "Run it from ``example/BaTiO3/anharm_IFCs/`` with ARD:" -msgstr "" +msgstr "``example/BaTiO3/anharm_IFCs/`` から ARD で実行します:" #: ../../source/alm_python.rst:267 msgid "" "The resulting ``cBTO222_ard.h5`` can be used directly by anphon " "(``FCSXML``) for the thermal-conductivity and Grüneisen calculations in " "``example/BaTiO3``." -msgstr "" +msgstr "生成された ``cBTO222_ard.h5`` は、``example/BaTiO3`` の熱伝導率 (thermal conductivity) および Grüneisen 計算において anphon (``FCSXML``) で直接利用できます。" #: ../../source/alm_python.rst:272 msgid "" @@ -291,22 +291,22 @@ msgid "" " bohr (``lavec_bohr = lavec_angstrom * 1.8897259886``, e.g. via " "``ase.io.read``). The displacements and forces in a ``DFSET`` are " "already in atomic units and must **not** be converted." -msgstr "" +msgstr "VASP POSCAR (Å) として保存された構造の場合は、セルを読み込んで bohr に変換します (``lavec_bohr = lavec_angstrom * 1.8897259886``、例えば ``ase.io.read`` を介して)。``DFSET`` 内の変位と力はすでに原子単位であり、変換**してはいけません**。" #: ../../source/alm_python.rst:281 msgid "The external regressors" -msgstr "" +msgstr "外部回帰器" #: ../../source/alm_python.rst:283 msgid "" "Any estimator exposing a ``.coef_`` after ``.fit(X, y)`` works. The four" " below cover the common compressive-sensing alternatives to elastic-net /" " adaptive LASSO." -msgstr "" +msgstr "``.fit(X, y)`` の後に ``.coef_`` を公開する推定器であれば何でも動作します。以下の 4 つは、elastic-net / adaptive LASSO に代わる一般的な圧縮センシングの選択肢を網羅しています。" #: ../../source/alm_python.rst:288 msgid "ARD (Automatic Relevance Determination)" -msgstr "" +msgstr "ARD (Automatic Relevance Determination)" #: ../../source/alm_python.rst:290 msgid "" @@ -315,22 +315,22 @@ msgid "" "variance) that is optimized by evidence maximization; irrelevant " "coefficients are driven to zero. It is **self-tuning** (no cross-" "validation needed) and typically the **sparsest** solution." -msgstr "" +msgstr "スパースベイズ線形回帰 (relevance vector machine の回帰形式) です。各係数は固有の精度 (分散の逆数) を持ち、これがエビデンス最大化によって最適化されます。無関係な係数はゼロへと駆動されます。**自己調整型** (交差検証 (cross-validation) は不要) であり、通常は**最もスパースな**解となります。" #: ../../source/alm_python.rst:302 ../../source/alm_python.rst:385 msgid "BayesianRidge" -msgstr "" +msgstr "BayesianRidge" #: ../../source/alm_python.rst:304 msgid "" "Bayesian linear regression with a single shared Gaussian prior precision " "(ridge- like). Self-tuning and fast, but the solution is **dense** (no " "exact zeros)." -msgstr "" +msgstr "単一の共有ガウス事前精度を持つベイズ線形回帰 (ridge 風) です。自己調整型で高速ですが、解は**密** (厳密なゼロはなし) になります。" #: ../../source/alm_python.rst:313 msgid "RFECV (recursive feature elimination with CV)" -msgstr "" +msgstr "RFECV (交差検証付き再帰的特徴量除去)" #: ../../source/alm_python.rst:315 msgid "" @@ -338,11 +338,11 @@ msgid "" "features, choosing the number of features by cross-validation. It is the" " most expensive option and can over-prune in the data-scarce regime, so " "it is best for small ``p``." -msgstr "" +msgstr "ベース推定器をラップし、最も重要度の低い特徴量を再帰的に刈り込み、特徴量の数を交差検証によって選択します。最も計算コストの高い選択肢であり、データが少ない領域では刈り込みすぎることがあるため、``p`` が小さい場合に最適です。" #: ../../source/alm_python.rst:329 msgid "Bayesian LASSO (Park & Casella 2008)" -msgstr "" +msgstr "Bayesian LASSO (Park & Casella 2008)" #: ../../source/alm_python.rst:331 msgid "" @@ -351,91 +351,91 @@ msgid "" "implementation is given below. The **posterior mean** is used as the " "point estimate (note that it shrinks but does not produce exact zeros, so" " it behaves like a \"soft LASSO\")." -msgstr "" +msgstr "正規分布のスケール混合として実装された Laplace 事前分布を、Gibbs サンプラーでサンプリングします。scikit-learn には Bayesian LASSO がないため、以下にコンパクトな実装を示します。点推定には**事後平均**を使用します (これは縮約はするものの厳密なゼロは生成しないため、「ソフト LASSO」のように振る舞う点に注意してください)。" #: ../../source/alm_python.rst:371 msgid "At a glance:" -msgstr "" +msgstr "一覧:" #: ../../source/alm_python.rst:377 msgid "Regressor" -msgstr "" +msgstr "回帰器" #: ../../source/alm_python.rst:378 msgid "Prior / mechanism" -msgstr "" +msgstr "事前分布 / 仕組み" #: ../../source/alm_python.rst:379 msgid "Sparse?" -msgstr "" +msgstr "スパース?" #: ../../source/alm_python.rst:380 msgid "Notes" -msgstr "" +msgstr "備考" #: ../../source/alm_python.rst:381 msgid "ARD" -msgstr "" +msgstr "ARD" #: ../../source/alm_python.rst:382 msgid "per-coefficient Gaussian precision (evidence max.)" -msgstr "" +msgstr "係数ごとのガウス精度 (エビデンス最大化)" #: ../../source/alm_python.rst:383 msgid "yes (strong)" -msgstr "" +msgstr "はい (強い)" #: ../../source/alm_python.rst:384 msgid "self-tuning; sparsest; eigendecomposition cost ~ :math:`O(p^3)`" -msgstr "" +msgstr "自己調整型; 最もスパース; 固有値分解のコストは ~ :math:`O(p^3)`" #: ../../source/alm_python.rst:386 msgid "single shared Gaussian precision" -msgstr "" +msgstr "単一の共有ガウス精度" #: ../../source/alm_python.rst:387 msgid "no (dense)" -msgstr "" +msgstr "いいえ (密)" #: ../../source/alm_python.rst:388 msgid "self-tuning; fast; good when :math:`n \\gg p`" -msgstr "" +msgstr "自己調整型; 高速; :math:`n \\gg p` のとき良好" #: ../../source/alm_python.rst:389 msgid "Bayesian LASSO" -msgstr "" +msgstr "Bayesian LASSO" #: ../../source/alm_python.rst:390 msgid "Laplace (scale-mixture), Gibbs" -msgstr "" +msgstr "Laplace (スケール混合)、Gibbs" #: ../../source/alm_python.rst:391 msgid "no (soft)" -msgstr "" +msgstr "いいえ (ソフト)" #: ../../source/alm_python.rst:392 msgid "posterior mean shrinks small terms; MCMC cost" -msgstr "" +msgstr "事後平均は小さい項を縮約する; MCMC のコスト" #: ../../source/alm_python.rst:393 msgid "RFECV" -msgstr "" +msgstr "RFECV" #: ../../source/alm_python.rst:394 msgid "recursive elimination + CV" -msgstr "" +msgstr "再帰的除去 + 交差検証" #: ../../source/alm_python.rst:395 msgid "yes (hard)" -msgstr "" +msgstr "はい (ハード)" #: ../../source/alm_python.rst:396 msgid "expensive; best for small :math:`p`" -msgstr "" +msgstr "計算コストが高い; :math:`p` が小さい場合に最適" #: ../../source/alm_python.rst:402 msgid "Performance: scaling and parallelism" -msgstr "" +msgstr "性能: スケーリングと並列化" #: ../../source/alm_python.rst:404 msgid "" @@ -443,67 +443,67 @@ msgid "" " column count is ``get_number_of_free_parameters()`` (much smaller than " "the raw irreducible count). Reuse the same ``(A, b)`` for several " "regressors." -msgstr "" +msgstr "``get_matrix_elements`` は**制約により縮約された**行列を返すため、その列数は ``get_number_of_free_parameters()`` です (素の既約な数よりもはるかに小さい)。同じ ``(A, b)`` を複数の回帰器で再利用してください。" #: ../../source/alm_python.rst:407 msgid "" "ARD / RFECV scale roughly as :math:`O(p^3)` per iteration; for large " "cutoffs (:math:`p \\gtrsim 10^4`) a single fit can take tens of minutes." " LASSO and BayesianRidge scale better to large :math:`p`." -msgstr "" +msgstr "ARD / RFECV は反復あたりおよそ :math:`O(p^3)` でスケールします。カットオフが大きい場合 (:math:`p \\gtrsim 10^4`)、1 回のフィットに数十分かかることがあります。LASSO と BayesianRidge は大きな :math:`p` に対してよりよくスケールします。" #: ../../source/alm_python.rst:410 msgid "" "Threads do **not** help much (the bottleneck eigendecomposition is " "essentially serial). To use many cores, run independent fits as " "**separate processes**:" -msgstr "" +msgstr "スレッドはあまり**役に立ちません** (ボトルネックとなる固有値分解は本質的に逐次的です)。多数のコアを使うには、独立したフィットを**別々のプロセス**として実行します:" #: ../../source/alm_python.rst:425 msgid "" "Budget memory accordingly (a large fit at :math:`p\\approx1.7\\times10^4`" " needs ~20 GB); reduce ``max_workers`` if a worker is killed " "(``BrokenProcessPool``)." -msgstr "" +msgstr "それに応じてメモリを見積もってください (:math:`p\\approx1.7\\times10^4` の大きなフィットには約 20 GB が必要です)。ワーカーが強制終了される場合 (``BrokenProcessPool``) は ``max_workers`` を減らしてください。" #: ../../source/alm_python.rst:428 msgid "" "To speed up a single large fit, pre-screen the columns with a cheap LASSO" " and run the expensive regressor on the surviving support, or lower " "``ARDRegression(max_iter=...)``." -msgstr "" +msgstr "1 回の大きなフィットを高速化するには、安価な LASSO で列を事前スクリーニングし、残ったサポート上で高コストの回帰器を実行するか、``ARDRegression(max_iter=...)`` を小さくしてください。" #: ../../source/alm_python.rst:436 msgid "API reference" -msgstr "" +msgstr "API リファレンス" #: ../../source/alm_python.rst:438 msgid "" "The public interface is the high-level :class:`alm.ALM` class, a context " "manager wrapping the compiled core. The members below are generated from" " the in-source docstrings." -msgstr "" +msgstr "公開インターフェースは高レベルの :class:`alm.ALM` クラスで、コンパイル済みコアをラップするコンテキストマネージャです。以下のメンバーはソース内の docstring から生成されています。" #: alm.alm.ALM:1 of msgid "" "Pythonic wrapper around the nanobind ALMCore object (legacy-compatible " "API)." -msgstr "" +msgstr "nanobind の ALMCore オブジェクトを包む Python 的なラッパー (従来互換の API) です。" #: alm.alm.ALM.alm_new:1 of msgid "Create the underlying C++ ALM instance." -msgstr "" +msgstr "基盤となる C++ ALM インスタンスを生成します。" #: alm.alm.ALM.alm_new:3 of msgid "" "Called automatically by ``__init__``, so you normally never call this. It" " is idempotent (a no-op if the instance already exists) and may be used " "to recreate the instance after a manual :meth:`alm_delete`." -msgstr "" +msgstr "``__init__`` によって自動的に呼ばれるため、通常これを自分で呼ぶことはありません。冪等 (インスタンスがすでに存在する場合は何もしない) であり、手動の :meth:`alm_delete` の後にインスタンスを再生成するために使うこともできます。" #: alm.alm.ALM.alm_delete:1 of msgid "Free the underlying C++ ALM instance immediately." -msgstr "" +msgstr "基盤となる C++ ALM インスタンスを直ちに解放します。" #: alm.alm.ALM.alm_delete:3 of msgid "" @@ -511,14 +511,14 @@ msgid "" "garbage-collected. Call this (or use a ``with`` block) only when you " "want a prompt, deterministic release, e.g. inside a tight loop that " "builds many large sensing matrices. Idempotent." -msgstr "" +msgstr "任意です: インスタンスは、このオブジェクトがガベージコレクションされる際にも自動的に解放されます。多数の大きなセンシング行列を構築する密なループの中など、即時かつ確定的な解放が必要な場合にのみ、これを呼び出す (または ``with`` ブロックを使う) ようにしてください。冪等です。" #: alm.alm.ALM.fix_force_constants_from_file:1 of msgid "" "Fix the `order`-th FCs (order=2 harmonic, 3 cubic, ...) to those in " "`fc_file` (ALM .xml/.h5). Mirrors the CLI FC2FIX/FC3FIX tags. Call before" " define()." -msgstr "" +msgstr "`order` 次の力定数 (order=2 は調和、3 は 3 次、...) を `fc_file` (ALM .xml/.h5) の値に固定します。CLI の FC2FIX/FC3FIX タグに対応します。define() の前に呼び出してください。" #: alm.alm.ALM.set_supercell:1 of msgid "" @@ -526,66 +526,66 @@ msgid "" "it to the supercell. transmat_to_super: (3,3) integer matrix (a_s = M " "a_p). Mirrors the CLI STRUCTURE_FILE(primitive)+SUPERCELL setup; call " "after entering the context, before define()." -msgstr "" +msgstr "コンストラクタに与えたベースセルを基本セルとして定義し、スーパーセルへ対応付けます。transmat_to_super: (3,3) の整数行列 (a_s = M a_p)。CLI の STRUCTURE_FILE(primitive)+SUPERCELL 設定に対応します。コンテキストに入った後、define() の前に呼び出してください。" #: alm.alm.ALM.set_constraint:1 of msgid "" "ICONST=11: algebraic translational invariance (acoustic sum rule). Sets " "both the constraint mode and the algebraic flag (= ICONST//10), as the " "CLI does; required for enet." -msgstr "" +msgstr "ICONST=11: 代数的な並進不変性 (音響和則)。CLI と同様に、制約モードと代数フラグ (= ICONST//10) の両方を設定します。enet には必須です。" #: alm.alm.ALM.set_forceconstants_to_fix:1 of msgid "Fix a subset of FCs (e.g. FC2 from a reference fit)." -msgstr "" +msgstr "力定数の一部 (例: 参照フィットによる FC2) を固定します。" #: alm.alm.ALM.freeze_fc:1 of msgid "Legacy alias: freeze FCs to given values. fc_indices shape (n, order+1)." -msgstr "" +msgstr "従来のエイリアス: 力定数を指定した値に固定します。fc_indices の形状は (n, order+1)。" #: alm.alm.ALM.suggest:1 of msgid "Compute the displacement patterns needed to determine the FCs." -msgstr "" +msgstr "力定数を決定するために必要な変位パターンを計算します。" #: alm.alm.ALM.optimize:1 of msgid "" "Fit the FCs. solver: 'dense' (LAPACK SVD) or 'SimplicialLDLT' (Eigen " "sparse)." -msgstr "" +msgstr "力定数をフィットします。solver: 'dense' (LAPACK SVD) または 'SimplicialLDLT' (Eigen スパース)。" #: alm.alm.ALM.get_matrix_elements:1 of msgid "" "Return (A, b): A shape (nrows, n_irred_fc) Fortran-order, b shape " "(nrows,)." -msgstr "" +msgstr "(A, b) を返します: A の形状は (nrows, n_irred_fc) で Fortran 順、b の形状は (nrows,)。" #: alm.alm.ALM.get_fc:1 of msgid "" "Return (values, elem_indices[n, fc_order+1]). mode: origin | irreducible " "| all." -msgstr "" +msgstr "(values, elem_indices[n, fc_order+1]) を返します。mode: origin | irreducible | all。" #: alm.alm.ALM.set_fc:1 of msgid "" "Inject a free-parameter FC vector (e.g. from an external regressor fit to" " the matrix returned by get_matrix_elements)." -msgstr "" +msgstr "自由パラメータの力定数ベクトル (例: get_matrix_elements が返す行列に対する外部回帰器のフィット結果) を注入します。" #: alm.alm.ALM.getmap_primitive_to_supercell:1 of msgid "" "Return map_p2s, shape (num_trans, num_atoms_primitive) (legacy " "orientation)." -msgstr "" +msgstr "map_p2s を返します。形状は (num_trans, num_atoms_primitive) (従来の向き)。" #: alm.alm.ALM.get_displacement_patterns:1 of msgid "Return a list (per pattern) of (atom_index, direction(3,), basis) tuples." -msgstr "" +msgstr "(atom_index, direction(3,), basis) のタプルのリストを (パターンごとに) 返します。" #: alm.alm.ALM.save_fc:1 of msgid "" "Write FCs. format: 'alamode' (xml), 'alamode_h5' (.h5 for anphon), " "'shengbte', 'shengbte4', 'qefc', 'hessian'." -msgstr "" +msgstr "力定数を書き出します。format: 'alamode' (xml)、'alamode_h5' (anphon 用の .h5)、'shengbte'、'shengbte4'、'qefc'、'hessian'。" #: ../../source/alm_python.rst:448 msgid "" @@ -594,20 +594,19 @@ msgid "" "external regressors are ``linear_model`` (1 = ordinary least squares, 2 =" " elastic-net, 3 = adaptive LASSO), ``cross_validation``, ``l1_alpha``, " "and ``l1_ratio``." -msgstr "" +msgstr "``optimizer_control`` プロパティは、ALM の ``&optimize`` タグに対応する ``dict`` です。外部回帰器との比較に最も関連するキーは、``linear_model`` (1 = 通常最小二乗法、2 = elastic-net、3 = adaptive LASSO)、``cross_validation``、``l1_alpha``、``l1_ratio`` です。" #: ../../source/alm_python.rst:455 msgid "See also" -msgstr "" +msgstr "関連項目" #: ../../source/alm_python.rst:457 msgid ":doc:`alm_root` — the ALM command-line program and its input tags." -msgstr "" +msgstr ":doc:`alm_root` — ALM コマンドラインプログラムとその入力タグ。" #: ../../source/alm_python.rst:458 msgid "" "The ``optimizer_control`` property exposes ALM's native solvers " "(``linear_model`` = 1 OLS, 2 elastic-net, 3 adaptive LASSO) with cross-" "validation, for comparison with the external regressors." -msgstr "" - +msgstr "``optimizer_control`` プロパティは、外部回帰器との比較のために、交差検証を備えた ALM のネイティブソルバー (``linear_model`` = 1 OLS、2 elastic-net、3 adaptive LASSO) を公開します。" diff --git a/docs/source/locale/ja/LC_MESSAGES/alm_root.po b/docs/source/locale/ja/LC_MESSAGES/alm_root.po index a4eb39c5..91341444 100644 --- a/docs/source/locale/ja/LC_MESSAGES/alm_root.po +++ b/docs/source/locale/ja/LC_MESSAGES/alm_root.po @@ -21,5 +21,5 @@ msgstr "" #: ../../source/alm_root.rst:2 msgid "ALM: Force constant calculator" -msgstr "" +msgstr "ALM: 力定数 (force constant) 計算プログラム" diff --git a/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po b/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po index d9db91ec..6bf4967f 100644 --- a/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po +++ b/docs/source/locale/ja/LC_MESSAGES/almdir/formalism_alm.po @@ -21,18 +21,18 @@ msgstr "" #: ../../source/almdir/formalism_alm.rst:2 msgid "ALM: Theoretical background" -msgstr "" +msgstr "ALM: 理論的背景" #: ../../source/almdir/formalism_alm.rst:5 msgid "Interatomic force constants (IFCs)" -msgstr "" +msgstr "原子間力定数 (interatomic force constants, IFCs)" #: ../../source/almdir/formalism_alm.rst:7 msgid "" "The starting point of the computational methodology is to approximate the" " potential energy of interacting atoms by a Taylor expansion with respect" " to atomic displacements by" -msgstr "" +msgstr "この計算手法の出発点は、相互作用する原子のポテンシャルエネルギーを、原子の変位 (displacement) に関するテイラー展開 (Taylor expansion) によって近似することである。" #: ../../source/almdir/formalism_alm.rst:10 msgid "" @@ -43,7 +43,7 @@ msgid "" "\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})" " \\; u_{\\mu_{1}}(\\ell_{1}\\kappa_{1})\\cdots " "u_{\\mu_{n}}(\\ell_{n}\\kappa_{n})." -msgstr "" +msgstr "&U - U_{0} = \\sum_{n=1}^{N} U_{n} = U_{1} + U_{2} + U_{3} + \\cdots, \\\\\n&U_{n} = \\frac{1}{n!} \\sum_{\\substack{\\ell_{1}\\kappa_{1}, \\dots, \\ell_{n}\\kappa_{n} \\\\ \\mu_{1},\\dots, \\mu_{n}}} \\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n}) \\; u_{\\mu_{1}}(\\ell_{1}\\kappa_{1})\\cdots u_{\\mu_{n}}(\\ell_{n}\\kappa_{n})." #: ../../source/almdir/formalism_alm.rst:16 msgid "" @@ -52,49 +52,49 @@ msgid "" ":math:`\\mu`\\ th direction, and " ":math:`\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})`" " is the :math:`n`\\ th-order interatomic force constant (IFC)." -msgstr "" +msgstr "ここで、:math:`u_{\\mu}(\\ell\\kappa)` は :math:`\\ell`\\ 番目の単位胞 (unit cell) 内の :math:`\\kappa`\\ 番目の原子の :math:`\\mu`\\ 方向に沿った原子変位であり、:math:`\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})` は :math:`n`\\ 次の原子間力定数 (IFC) である。" #: ../../source/almdir/formalism_alm.rst:20 msgid "Symmetry relationship between IFCs" -msgstr "" +msgstr "原子間力定数間の対称性関係 (symmetry relationship)" #: ../../source/almdir/formalism_alm.rst:22 msgid "" "There are several relationships between IFCs which may be used to reduce " "the number of independent IFCs." -msgstr "" +msgstr "原子間力定数の間にはいくつかの関係が存在し、これらは独立な原子間力定数の数を減らすために利用できる。" #: ../../source/almdir/formalism_alm.rst:24 msgid "Permutation" -msgstr "" +msgstr "置換 (permutation)" #: ../../source/almdir/formalism_alm.rst:26 msgid "" "IFC should be invariant under the exchange of the triplet " ":math:`(\\ell,\\kappa,\\mu)`, e.g.," -msgstr "" +msgstr "原子間力定数は、三つ組 :math:`(\\ell,\\kappa,\\mu)` の入れ替えに対して不変でなければならない。例えば、" #: ../../source/almdir/formalism_alm.rst:28 msgid "\\Phi_{\\mu_{1}\\mu_{2}\\mu_{3}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3})=\\Phi_{\\mu_{1}\\mu_{3}\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{3}\\kappa_{3};\\ell_{2}\\kappa_{2})=\\dots." -msgstr "" +msgstr "\\Phi_{\\mu_{1}\\mu_{2}\\mu_{3}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3})=\\Phi_{\\mu_{1}\\mu_{3}\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{3}\\kappa_{3};\\ell_{2}\\kappa_{2})=\\dots." #: ../../source/almdir/formalism_alm.rst:32 msgid "Periodicity" -msgstr "" +msgstr "周期性 (periodicity)" #: ../../source/almdir/formalism_alm.rst:34 msgid "" "Since IFCs should depend on interatomic distances, they are invariant " "under a translation in units of the lattice vector, namely" -msgstr "" +msgstr "原子間力定数は原子間距離に依存するはずなので、格子ベクトル (lattice vector) 単位の並進に対して不変である。すなわち、" #: ../../source/almdir/formalism_alm.rst:36 msgid "\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\dots;\\ell_{n}\\kappa_{n})=\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(0\\kappa_{1};\\ell_{2}-\\ell_{1}\\kappa_{2};\\dots;\\ell_{n}-\\ell_{1}\\kappa_{n})." -msgstr "" +msgstr "\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\dots;\\ell_{n}\\kappa_{n})=\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(0\\kappa_{1};\\ell_{2}-\\ell_{1}\\kappa_{2};\\dots;\\ell_{n}-\\ell_{1}\\kappa_{n})." #: ../../source/almdir/formalism_alm.rst:42 msgid "Crystal symmetry" -msgstr "" +msgstr "結晶対称性 (crystal symmetry)" #: ../../source/almdir/formalism_alm.rst:44 #, python-brace-format @@ -104,14 +104,14 @@ msgid "" "translation. Since the potential energy is invariant under any crystal " "symmetry operations, IFCs should transform under a symmetry operation as " "follows:" -msgstr "" +msgstr "結晶対称操作 (crystal symmetry operation) は、ある原子 :math:`\\vec{r}(\\ell\\kappa)` を回転と並進によって別の等価な原子 :math:`\\vec{r}(LK)` に写す。ポテンシャルエネルギーは任意の結晶対称操作に対して不変であるため、原子間力定数は対称操作のもとで次のように変換されなければならない。" #: ../../source/almdir/formalism_alm.rst:47 msgid "" "\\sum_{\\nu_{1},\\dots,\\nu_{n}}\\Phi_{\\nu_{1}\\dots\\nu_{n}}(L_{1}K_{1};\\dots;L_{n}K_{n})" " O_{\\nu_{1}\\mu_{1}}\\cdots O_{\\nu_{n}\\mu_{n}} = " "\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})," -msgstr "" +msgstr "\\sum_{\\nu_{1},\\dots,\\nu_{n}}\\Phi_{\\nu_{1}\\dots\\nu_{n}}(L_{1}K_{1};\\dots;L_{n}K_{n}) O_{\\nu_{1}\\mu_{1}}\\cdots O_{\\nu_{n}\\mu_{n}} = \\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})," #: ../../source/almdir/formalism_alm.rst:52 #, python-brace-format @@ -120,7 +120,7 @@ msgid "" ":math:`N_{s}` be the number of symmetry operations, there are " ":math:`N_{s}` relationships between IFCs which may be used to find " "independent IFCs." -msgstr "" +msgstr "ここで :math:`O` は対称操作の回転行列である。対称操作の数を :math:`N_{s}` とすると、原子間力定数の間には :math:`N_{s}` 個の関係が存在し、これらは独立な原子間力定数を見つけるために利用できる。" #: ../../source/almdir/formalism_alm.rst:57 msgid "" @@ -134,14 +134,14 @@ msgid "" " of :math:`\\{\\nu\\}` (and becomes 0 for all other :math:`\\{\\nu\\}`\\ " "s). Therefore, let :math:`\\{\\nu^{\\prime}\\}` be such a pair of " ":math:`\\{\\nu\\}`, the equation :eq:`ifcsym1` can be reduced to" -msgstr "" +msgstr "``FCSYM_BASIS = Cartesian`` の場合、対称的に既約な原子間力定数の集合は、デカルト座標 (Cartesian coordinate) において探索される。ここでは、**六方晶** (三方晶) 系を除くすべての空間群操作 (space group operation) に対して、行列要素 :math:`O_{\\mu\\nu}` は 0 または :math:`\\pm1` となる。また、六方晶 (三方晶) 系を除けば、式 :eq:`ifcsym1` の左辺における積 :math:`O_{\\nu_{1}\\mu_{1}}\\cdots O_{\\nu_{n}\\mu_{n}}` は、特定の :math:`\\{\\nu\\}` の組に対してのみ非ゼロとなる (それ以外のすべての :math:`\\{\\nu\\}`\\ s に対しては 0 となる)。したがって、そのような :math:`\\{\\nu\\}` の組を :math:`\\{\\nu^{\\prime}\\}` とすると、式 :eq:`ifcsym1` は次のように簡約できる。" #: ../../source/almdir/formalism_alm.rst:59 msgid "" "\\Phi_{\\nu_{1}^{\\prime}\\dots\\nu_{n}^{\\prime}}(L_{1}K_{1};\\dots;L_{n}K_{n})" " = s " "\\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})," -msgstr "" +msgstr "\\Phi_{\\nu_{1}^{\\prime}\\dots\\nu_{n}^{\\prime}}(L_{1}K_{1};\\dots;L_{n}K_{n}) = s \\Phi_{\\mu_{1}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n})," #: ../../source/almdir/formalism_alm.rst:64 msgid "" @@ -155,7 +155,7 @@ msgid "" ":eq:`ifcsym1` is not used to reduce the number of IFCs. Alternatively, " "the corresponding symmetry relationships are imposed as constraints " "between IFCs in solving fitting problems." -msgstr "" +msgstr "ここで :math:`s=\\pm1` である。本コードは、原子間力定数の数を減らすために、式 :eq:`ifcsym1` の代わりに式 :eq:`ifcsym2` を用いる。式 :eq:`ifcsym2` の左辺と右辺の原子間力定数が等価であり、結合係数が :math:`s=-1` の場合、その原子間力定数はゼロになるため除去される。**六方晶** (三方晶) 系では、式 :eq:`ifcsym1` の左辺の複数の項が非ゼロになるような対称操作が存在しうる。そのような場合、式 :eq:`ifcsym1` は原子間力定数の数を減らすためには使用されない。その代わり、対応する対称性関係は、フィッティング問題を解く際に原子間力定数間の制約条件として課される。" #: ../../source/almdir/formalism_alm.rst:66 #, python-brace-format @@ -169,28 +169,28 @@ msgid "" " row echelon form), is improved even when the number of numerical digits " "for irrational numbers given in an input file is less than sufficient " "(double precision)." -msgstr "" +msgstr "``FCSYM_BASIS = Lattice`` (デフォルト) の場合、原子間力定数の対称性による簡約は格子座標 (lattice coordinate) で行われる。この場合、**六方晶** 系であっても、:math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, \\boldsymbol{a}_3` 基底において回転行列のすべての要素が 0 または :math:`\\pm1` のいずれかになる。そのため、入力ファイルに与えられる無理数の数値桁数が十分でない (倍精度) 場合でも、簡約プロセス、特に rref (簡約行階段形, reduced row echelon form) の構築の数値的安定性が向上する。" #: ../../source/almdir/formalism_alm.rst:72 msgid "Constraints between IFCs" -msgstr "" +msgstr "原子間力定数間の制約条件 (constraints)" #: ../../source/almdir/formalism_alm.rst:74 msgid "" "Since the potential energy is invariant under rigid translation and " "rotation, it may be necessary for IFCs to satisfy corresponding " "constraints." -msgstr "" +msgstr "ポテンシャルエネルギーは剛体並進および剛体回転 (rigid translation and rotation) のもとで不変であるため、原子間力定数は対応する制約条件を満たす必要がある場合がある。" #: ../../source/almdir/formalism_alm.rst:76 msgid "The constraints for translational invariance are given by" -msgstr "" +msgstr "並進不変性 (translational invariance) に対する制約条件は次式で与えられる。" #: ../../source/almdir/formalism_alm.rst:78 msgid "" "\\sum_{\\ell_{1}\\kappa_{1}}\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\dots;\\ell_{n}\\kappa_{n})" " = 0," -msgstr "" +msgstr "\\sum_{\\ell_{1}\\kappa_{1}}\\Phi_{\\mu_{1}\\mu_{2}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\dots;\\ell_{n}\\kappa_{n}) = 0," #: ../../source/almdir/formalism_alm.rst:83 #, python-brace-format @@ -199,11 +199,11 @@ msgid "" ":math:`\\ell_{2}\\kappa_{2},\\dots,\\ell_{n}\\kappa_{n}` and " ":math:`\\mu_{1},\\dots,\\mu_{n}`. The code **alm** imposes equation " ":eq:`consttran` by default (``ICONST = 1``)." -msgstr "" +msgstr "これは、:math:`\\ell_{2}\\kappa_{2},\\dots,\\ell_{n}\\kappa_{n}` と :math:`\\mu_{1},\\dots,\\mu_{n}` の任意の組に対して満たされなければならない。コード **alm** はデフォルト (``ICONST = 1``) で式 :eq:`consttran` を課す。" #: ../../source/almdir/formalism_alm.rst:85 msgid "The constraints for rotational invariance are" -msgstr "" +msgstr "回転不変性 (rotational invariance) に対する制約条件は次のとおりである。" #: ../../source/almdir/formalism_alm.rst:87 msgid "" @@ -219,7 +219,7 @@ msgid "" " (\\delta_{\\mu,\\mu_{\\lambda}}\\delta_{\\nu,\\mu_{\\lambda}^{\\prime}} " "- \\delta_{\\nu,\\mu_{\\lambda}}\\delta_{\\mu,\\mu_{\\lambda}^{\\prime}})" " = 0," -msgstr "" +msgstr "&\\sum_{\\ell^{\\prime}\\kappa^{\\prime}} (\\Phi_{\\mu_{1}\\dots\\mu_{n}\\nu}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n};\\ell^{\\prime}\\kappa^{\\prime}) r_{\\mu}(\\ell^{\\prime}\\kappa^{\\prime})\n- \\Phi_{\\mu_{1}\\dots\\mu_{n}\\mu}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{n}\\kappa_{n};\\ell^{\\prime}\\kappa^{\\prime}) r_{\\nu}(\\ell^{\\prime}\\kappa^{\\prime})) \\\\\n& \\hspace{10mm} + \\sum_{\\lambda = 1}^{n}\\sum_{\\mu_{\\lambda}^{\\prime}} \\Phi_{\\mu_{1}\\dots\\mu_{\\lambda}^{\\prime}\\dots\\mu_{n}}(\\ell_{1}\\kappa_{1};\\dots;\\ell_{\\lambda}\\kappa_{\\lambda};\\dots;\\ell_{n}\\kappa_{n}) (\\delta_{\\mu,\\mu_{\\lambda}}\\delta_{\\nu,\\mu_{\\lambda}^{\\prime}} - \\delta_{\\nu,\\mu_{\\lambda}}\\delta_{\\mu,\\mu_{\\lambda}^{\\prime}}) = 0," #: ../../source/almdir/formalism_alm.rst:93 #, python-brace-format @@ -228,13 +228,13 @@ msgid "" ":math:`(\\ell_{1}\\kappa_{1},\\dots,\\ell_{n}\\kappa_{n};\\mu_{1},\\dots,\\mu_{n};\\mu,\\nu)`." " This is complicated since :math:`(n+1)`\\ th-order IFCs (first line) are" " related to :math:`n`\\ th-order IFCs (second line)." -msgstr "" +msgstr "これは、:math:`(\\ell_{1}\\kappa_{1},\\dots,\\ell_{n}\\kappa_{n};\\mu_{1},\\dots,\\mu_{n};\\mu,\\nu)` の任意の組に対して満たされなければならない。:math:`(n+1)`\\ 次の原子間力定数 (1行目) が :math:`n`\\ 次の原子間力定数 (2行目) と関係しているため、これは複雑である。" #: ../../source/almdir/formalism_alm.rst:96 msgid "" "For example, the constraints for rotational invariance related to " "harmonic terms can be found as" -msgstr "" +msgstr "例えば、調和項 (harmonic term) に関係する回転不変性の制約条件は次のように求められる。" #: ../../source/almdir/formalism_alm.rst:98 msgid "" @@ -244,11 +244,11 @@ msgid "" "& \\hspace{10mm} + " "\\Phi_{\\nu}(\\ell_{1}\\kappa_{1})\\delta_{\\mu,\\mu_{1}} - " "\\Phi_{\\mu}(\\ell_{1}\\kappa_{1})\\delta_{\\nu,\\mu_{1}} = 0," -msgstr "" +msgstr "&\\sum_{\\ell_{2}\\kappa_{2}} (\\Phi_{\\mu_{1}\\nu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})r_{\\mu}(\\ell_{2}\\kappa_{2})-\\Phi_{\\mu_{1}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})r_{\\nu}(\\ell_{2}\\kappa_{2})) \\notag \\\\\n& \\hspace{10mm} + \\Phi_{\\nu}(\\ell_{1}\\kappa_{1})\\delta_{\\mu,\\mu_{1}} - \\Phi_{\\mu}(\\ell_{1}\\kappa_{1})\\delta_{\\nu,\\mu_{1}} = 0," #: ../../source/almdir/formalism_alm.rst:104 msgid "and" -msgstr "" +msgstr "および" #: ../../source/almdir/formalism_alm.rst:106 msgid "" @@ -271,7 +271,7 @@ msgid "" "- " "\\Phi_{\\mu_{1}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\nu,\\mu_{2}}" " = 0." -msgstr "" +msgstr "& \\sum_{\\ell_{3}\\kappa_{3}} (\\Phi_{\\mu_{1}\\mu_{2}\\nu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3}) r_{\\mu}(\\ell_{3}\\kappa_{3}) \\notag\n- \\Phi_{\\mu_{1}\\mu_{2}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2};\\ell_{3}\\kappa_{3}) r_{\\nu}(\\ell_{3}\\kappa_{3})) \\\\\n& \\hspace{10mm}\n+ \\Phi_{\\nu\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\mu,\\mu_{1}}\n- \\Phi_{\\mu\\mu_{2}}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\nu,\\mu_{1}} \\notag \\\\\n& \\hspace{10mm} + \\Phi_{\\mu_{1}\\nu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\mu,\\mu_{2}}\n- \\Phi_{\\mu_{1}\\mu}(\\ell_{1}\\kappa_{1};\\ell_{2}\\kappa_{2})\\delta_{\\nu,\\mu_{2}} = 0." #: ../../source/almdir/formalism_alm.rst:117 msgid "" @@ -280,15 +280,15 @@ msgid "" "further consider equation :eq:`constrot2`, please use ``ICONST = 3``, " "though it may enforce a number of harmonic IFCs to be zero since cubic " "terms don't exist in harmonic calculations (``NORDER = 1``)." -msgstr "" +msgstr "``NORDER = 1`` の場合、``ICONST = 2`` であれば式 :eq:`constrot1` が考慮されるが、式 :eq:`constrot2` は無視される。式 :eq:`constrot2` もさらに考慮するには ``ICONST = 3`` を使用する。ただし、調和計算 (``NORDER = 1``) では3次の項が存在しないため、これにより多くの調和原子間力定数がゼロに強制される場合がある。" #: ../../source/almdir/formalism_alm.rst:123 msgid "Estimate IFCs by linear regression" -msgstr "" +msgstr "線形回帰による原子間力定数の推定 (linear regression)" #: ../../source/almdir/formalism_alm.rst:126 msgid "Basic notations" -msgstr "" +msgstr "基本的な記法" #: ../../source/almdir/formalism_alm.rst:128 msgid "" @@ -299,13 +299,13 @@ msgid "" ":math:`N` irreducible set of IFCs as :math:`\\boldsymbol{\\Phi}`. Then, " "the Taylor expansion potential (TEP) defined by equation :eq:`U_Taylor` " "is written as" -msgstr "" +msgstr "対称的に独立な原子間力定数の集合と、並進および/または回転不変性を満たすためのそれらの間の制約条件から、既約な原子間力定数の集合 :math:`\\{\\Phi_{i}\\}` を構築できる。:math:`N` 個の既約な原子間力定数の集合からなる列ベクトルを :math:`\\boldsymbol{\\Phi}` と表す。すると、式 :eq:`U_Taylor` で定義されるテイラー展開ポテンシャル (Taylor expansion potential, TEP) は次のように書ける。" #: ../../source/almdir/formalism_alm.rst:130 msgid "" "U_{\\mathrm{TEP}} = \\boldsymbol{b}^{T}\\boldsymbol{\\Phi}.\n" "\n" -msgstr "" +msgstr "U_{\\mathrm{TEP}} = \\boldsymbol{b}^{T}\\boldsymbol{\\Phi}.\n\n" #: ../../source/almdir/formalism_alm.rst:133 msgid "" @@ -313,7 +313,7 @@ msgid "" " of atomic displacements :math:`\\{u_{i}\\}` defined as " ":math:`\\boldsymbol{b} = \\partial U / \\partial \\boldsymbol{\\Phi}`. " "The atomic forces based on the TEP is then given as" -msgstr "" +msgstr "ここで、:math:`\\boldsymbol{b} \\in \\mathbb{R}^{1\\times N}` は原子変位 :math:`\\{u_{i}\\}` の関数であり、:math:`\\boldsymbol{b} = \\partial U / \\partial \\boldsymbol{\\Phi}` と定義される。TEP に基づく原子に働く力は次式で与えられる。" #: ../../source/almdir/formalism_alm.rst:135 msgid "" @@ -321,7 +321,7 @@ msgid "" "U_{\\mathrm{TEP}}}{\\partial \\boldsymbol{u}} = - \\frac{\\partial " "\\boldsymbol{b}^{T}}{\\partial \\boldsymbol{u}} \\boldsymbol{\\Phi} = A " "\\boldsymbol{\\Phi}," -msgstr "" +msgstr "\\boldsymbol{F}_{\\mathrm{TEP}} = - \\frac{\\partial U_{\\mathrm{TEP}}}{\\partial \\boldsymbol{u}} = - \\frac{\\partial \\boldsymbol{b}^{T}}{\\partial \\boldsymbol{u}} \\boldsymbol{\\Phi} = A \\boldsymbol{\\Phi}," #: ../../source/almdir/formalism_alm.rst:140 msgid "" @@ -334,7 +334,7 @@ msgid "" " depend on the atomic configuration of the supercell. To make this point " "clearer, let us denote them as :math:`A(\\boldsymbol{u})` and " ":math:`\\boldsymbol{F}_{\\mathrm{TEP}}(\\boldsymbol{u})`." -msgstr "" +msgstr "ここで :math:`A \\in \\mathbb{R}^{3N_{s} \\times N}` であり、:math:`N_{s}` はスーパーセル (supercell) 内の原子数である。また、:math:`\\boldsymbol{u}^{T} = (u_{1}^{x}, u_{1}^{y}, u_{1}^{z}, \\dots, u_{N_{s}}^{x}, u_{N_{s}}^{y}, u_{N_{s}}^{z})` はスーパーセル内の :math:`3N_{s}` 個の原子変位からなるベクトルである。行列 :math:`A` と力ベクトル :math:`\\boldsymbol{F}_{\\mathrm{TEP}}` はスーパーセルの原子配置に依存することに注意されたい。この点をより明確にするため、これらを :math:`A(\\boldsymbol{u})` および :math:`\\boldsymbol{F}_{\\mathrm{TEP}}(\\boldsymbol{u})` と表すことにする。" #: ../../source/almdir/formalism_alm.rst:145 #, python-brace-format @@ -345,14 +345,14 @@ msgid "" "patterns and atomic forces for each pattern obtained by DFT. Then, " "equation :eq:`force_tep` defined for each displacement pattern can be " "combined to a single equation as" -msgstr "" +msgstr "原子間力定数ベクトル :math:`\\boldsymbol{\\Phi}` を線形回帰で推定するには、通常、複数の異なる変位パターンを考慮する必要がある。:math:`N_d` 個の変位パターンと、各パターンについて DFT で得られた原子に働く力があると仮定する。すると、各変位パターンについて定義された式 :eq:`force_tep` は、次のように単一の方程式にまとめることができる。" #: ../../source/almdir/formalism_alm.rst:149 msgid "" "\\boldsymbol{\\mathscr{F}}_{\\mathrm{TEP}} = \\mathbb{A} " "\\boldsymbol{\\Phi},\n" "\n" -msgstr "" +msgstr "\\boldsymbol{\\mathscr{F}}_{\\mathrm{TEP}} = \\mathbb{A} \\boldsymbol{\\Phi},\n\n" #: ../../source/almdir/formalism_alm.rst:152 msgid "" @@ -360,17 +360,17 @@ msgid "" "[\\boldsymbol{F}^{T}(\\boldsymbol{u}_{1}), \\dots, " "\\boldsymbol{F}^{T}(\\boldsymbol{u}_{N_d})]` and :math:`\\mathbb{A}^{T} =" " [A^{T}(\\boldsymbol{u}_{1}),\\dots,A^{T}(\\boldsymbol{u}_{N_d})]`." -msgstr "" +msgstr "ここで :math:`\\boldsymbol{\\mathscr{F}}^{T} = [\\boldsymbol{F}^{T}(\\boldsymbol{u}_{1}), \\dots, \\boldsymbol{F}^{T}(\\boldsymbol{u}_{N_d})]` および :math:`\\mathbb{A}^{T} = [A^{T}(\\boldsymbol{u}_{1}),\\dots,A^{T}(\\boldsymbol{u}_{N_d})]` である。" #: ../../source/almdir/formalism_alm.rst:157 msgid "Ordinary least-squares" -msgstr "" +msgstr "通常最小二乗法 (ordinary least-squares)" #: ../../source/almdir/formalism_alm.rst:159 msgid "" "In the ordinary least-squares (``LMODEL = least-squares``), IFCs are " "estimated by solving the following problem:" -msgstr "" +msgstr "通常最小二乗法 (``LMODEL = least-squares``) では、原子間力定数は次の問題を解くことで推定される。" #: ../../source/almdir/formalism_alm.rst:161 msgid "" @@ -381,7 +381,7 @@ msgid "" "argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} " "\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} " "\\boldsymbol{\\Phi} \\|^{2}_{2}." -msgstr "" +msgstr "\\boldsymbol{\\Phi}_{\\mathrm{OLS}} = \\mathop{\\rm argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} \\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\boldsymbol{\\mathscr{F}}_{\\mathrm{TEP}} \\|^{2}_{2} = \\mathop{\\rm argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} \\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} \\boldsymbol{\\Phi} \\|^{2}_{2}." #: ../../source/almdir/formalism_alm.rst:166 msgid "" @@ -391,28 +391,28 @@ msgid "" ":math:`\\mathbb{A}^{T}\\mathbb{A}` must be full rank. When the fitting is" " successful, **alm** reports the relative fitting error :math:`\\sigma` " "defined by" -msgstr "" +msgstr "したがって、原子間力定数は残差平方和 (residual sum of squares, RSS) が最小になるように決定される。:math:`\\boldsymbol{\\Phi}_{\\mathrm{OLS}}` のすべての要素を一意に決定するには、:math:`\\mathbb{A}^{T}\\mathbb{A}` がフルランク (full rank) でなければならない。フィッティングが成功すると、**alm** は次式で定義される相対フィッティング誤差 :math:`\\sigma` を出力する。" #: ../../source/almdir/formalism_alm.rst:169 msgid "" "\\sigma = \\sqrt{\\frac{\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - " "\\mathbb{A} \\boldsymbol{\\Phi} " "\\|^{2}_{2}}{\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}}\\|_{2}^{2}}}," -msgstr "" +msgstr "\\sigma = \\sqrt{\\frac{\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} \\boldsymbol{\\Phi} \\|^{2}_{2}}{\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}}\\|_{2}^{2}}}," #: ../../source/almdir/formalism_alm.rst:174 msgid "where the denominator is the square sum of the DFT forces." -msgstr "" +msgstr "ここで分母は DFT による力の二乗和である。" #: ../../source/almdir/formalism_alm.rst:179 msgid "Elastic-net regression" -msgstr "" +msgstr "Elastic-net 回帰 (elastic-net regression)" #: ../../source/almdir/formalism_alm.rst:181 msgid "" "In the elastic-net optimization (``LMODEL = elastic-net``), IFCs are " "estimated by solving the following optimization problem:" -msgstr "" +msgstr "Elastic-net 最適化 (``LMODEL = elastic-net``) では、原子間力定数は次の最適化問題を解くことで推定される。" #: ../../source/almdir/formalism_alm.rst:183 msgid "" @@ -422,7 +422,7 @@ msgid "" "\\boldsymbol{\\Phi} \\|^{2}_{2} + \\alpha \\beta \\| \\boldsymbol{\\Phi}" " \\|_{1} + \\frac{1}{2} \\alpha (1-\\beta) \\| \\boldsymbol{\\Phi} " "\\|_{2}^{2}," -msgstr "" +msgstr "\\boldsymbol{\\Phi}_{\\mathrm{enet}} = \\mathop{\\rm argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} \\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} \\boldsymbol{\\Phi} \\|^{2}_{2} + \\alpha \\beta \\| \\boldsymbol{\\Phi} \\|_{1} + \\frac{1}{2} \\alpha (1-\\beta) \\| \\boldsymbol{\\Phi} \\|_{2}^{2}," #: ../../source/almdir/formalism_alm.rst:188 #, python-brace-format @@ -433,24 +433,24 @@ msgid "" ":math:`L_{1}` and :math:`L_{2}` regularization terms. :math:`\\alpha` and" " :math:`\\beta` must be given by input tags ``L1_ALPHA`` and " "``L1_RATIO``, respectively." -msgstr "" +msgstr "ここで :math:`\\alpha` は、モデルのスパース性 (sparsity) と精度の間のトレードオフを制御するハイパーパラメータであり、:math:`\\beta \\; (0 < \\beta \\leq 1)` は :math:`L_{1}` 正則化項と :math:`L_{2}` 正則化項の比率を制御するハイパーパラメータである。:math:`\\alpha` と :math:`\\beta` は、それぞれ入力タグ ``L1_ALPHA`` と ``L1_RATIO`` で与えなければならない。" #: ../../source/almdir/formalism_alm.rst:190 msgid "" "An optimal value of :math:`\\alpha` can be estimated, for example, by " "cross-validation (CV). A :math:`n`\\ -fold CV can be performed by setting" " the ``CV``-tag properly." -msgstr "" +msgstr "最適な :math:`\\alpha` の値は、例えば交差検証 (cross-validation, CV) によって推定できる。:math:`n`\\ -fold CV は、``CV`` タグを適切に設定することで実行できる。" #: ../../source/almdir/formalism_alm.rst:193 msgid "Adaptive LASSO [1]_" -msgstr "" +msgstr "適応的 LASSO (adaptive LASSO) [1]_" #: ../../source/almdir/formalism_alm.rst:195 msgid "" "In adaptive LASSO (``LMODEL = adaptive-lasso``), IFCs are estimated by " "solving the following optimization problem:" -msgstr "" +msgstr "適応的 LASSO (``LMODEL = adaptive-lasso``) では、原子間力定数は次の最適化問題を解くことで推定される。" #: ../../source/almdir/formalism_alm.rst:197 msgid "" @@ -458,7 +458,7 @@ msgid "" "argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} " "\\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} " "\\boldsymbol{\\Phi} \\|^{2}_{2} + \\alpha \\sum_i w_i |\\Phi_i| ," -msgstr "" +msgstr "\\boldsymbol{\\Phi}_{\\mathrm{adalasso}} = \\mathop{\\rm argmin}\\limits_{\\boldsymbol{\\Phi}} \\frac{1}{2N_{d}} \\|\\boldsymbol{\\mathscr{F}}_{\\mathrm{DFT}} - \\mathbb{A} \\boldsymbol{\\Phi} \\|^{2}_{2} + \\alpha \\sum_i w_i |\\Phi_i| ," #: ../../source/almdir/formalism_alm.rst:202 msgid "" @@ -470,14 +470,14 @@ msgid "" "dataset must be large enough to make the matrix :math:`\\mathbb{A}` " "*overdetermined*. The code keeps running even when :math:`\\mathbb{A}` is" " *underdetermined*. So, please be careful." -msgstr "" +msgstr "ここで :math:`\\alpha` は ``L1_ALPHA`` で与えられるハイパーパラメータであり、:math:`w_i` はパラメータに依存する重みである。ALM では、単純に :math:`w_i = 1/|\\Phi_{\\mathrm{OLS},i}|` を用いる。ここで :math:`\\Phi_{\\mathrm{OLS},i}` は OLS フィッティングによって得られる係数の推定量である。したがって、このオプションでは、行列 :math:`\\mathbb{A}` が *優決定* (overdetermined) になるように、訓練データセットのサイズを十分に大きくしなければならない。:math:`\\mathbb{A}` が *劣決定* (underdetermined) であってもコードは実行を続けるため、注意されたい。" #: ../../source/almdir/formalism_alm.rst:206 #, python-brace-format msgid "" "The minimum size of the training dataset necessary for making " ":math:`\\mathbb{A}` overdetermined can be roughly estimated as follows:" -msgstr "" +msgstr ":math:`\\mathbb{A}` を優決定にするために必要な訓練データセットの最小サイズは、おおよそ次のように見積もることができる。" #: ../../source/almdir/formalism_alm.rst:208 msgid "" @@ -492,27 +492,26 @@ msgid "" " the supercell) linearly independent rows of :math:`\\mathbb{A}` from one" " displaced configuration , i.e., one static DFT calculation. Hence, we " "expect that :math:`\\mathbb{A}` becomes overdetermined when" -msgstr "" +msgstr ":math:`N` 個の独立な原子間力定数が存在すると仮定する (制約条件がある場合はそれを課した後)。この場合、行列 :math:`\\mathbb{A}` の列数は :math:`N` となり、:math:`\\mathbb{A}` の独立な行の数が :math:`N` 以上のとき :math:`\\mathbb{A}` は優決定となる。訓練構造がランダムに生成され、各配置においてすべての原子が元の位置から変位している場合、1つの変位配置、すなわち1回の静的 DFT 計算から、:math:`3\\times N_{\\mathrm{atom}}` 個 (:math:`N_{\\mathrm{atom}}` はスーパーセル内の原子数) の線形独立な :math:`\\mathbb{A}` の行を生成できる。したがって、:math:`\\mathbb{A}` が優決定になるのは次の場合であると期待される。" #: ../../source/almdir/formalism_alm.rst:210 msgid "N_d \\geq \\frac{N}{3N_{\\mathrm{atom}}}" -msgstr "" +msgstr "N_d \\geq \\frac{N}{3N_{\\mathrm{atom}}}" #: ../../source/almdir/formalism_alm.rst:214 msgid "" "where :math:`N_d` is the number of displacement patterns in the training " "dataset." -msgstr "" +msgstr "ここで :math:`N_d` は訓練データセット内の変位パターンの数である。" #: ../../source/almdir/formalism_alm.rst:216 msgid "" "In cross validation, the entire training dataset is divided into smaller " "subsets. For each subset, the above condition should be satisfied." -msgstr "" +msgstr "交差検証では、訓練データセット全体がより小さな部分集合に分割される。各部分集合について、上記の条件が満たされている必要がある。" #: ../../source/almdir/formalism_alm.rst:221 msgid "" "H\\. Zou, *The Adaptive Lasso and Its Oracle Properties*, J\\. Am\\. " "Stat\\. Assoc\\. **101**, 1418 (2006)." -msgstr "" - +msgstr "H\\. Zou, *The Adaptive Lasso and Its Oracle Properties*, J\\. Am\\. Stat\\. Assoc\\. **101**, 1418 (2006)." diff --git a/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po b/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po index 3b7caf45..a3cb8642 100644 --- a/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po +++ b/docs/source/locale/ja/LC_MESSAGES/almdir/inputalm.po @@ -21,266 +21,266 @@ msgstr "" #: ../../source/almdir/inputalm.rst:8 msgid "ALM: Input files" -msgstr "" +msgstr "ALM: 入力ファイル" #: ../../source/almdir/inputalm.rst:13 msgid "Format of input files" -msgstr "" +msgstr "入力ファイルの書式" #: ../../source/almdir/inputalm.rst:15 msgid "Each input file should consist of entry fields. Available entry fields are" -msgstr "" +msgstr "各入力ファイルはエントリーフィールドから構成されます。利用可能なエントリーフィールドは" #: ../../source/almdir/inputalm.rst:18 msgid "" "**&general**, **&interaction**, **&cutoff**, **&cell**, **&position**, " "and **&optimize**." -msgstr "" +msgstr "**&general**、**&interaction**、**&cutoff**、**&cell**、**&position**、および **&optimize** です。" #: ../../source/almdir/inputalm.rst:21 msgid "" "Each entry field starts from the key label **&field** and ends at the " "terminate character \"/\". (This is equivalent to Fortran namelist.)" -msgstr "" +msgstr "各エントリーフィールドはキーラベル **&field** から始まり、終端文字 \"/\" で終わります。(これは Fortran のネームリストに相当します。)" #: ../../source/almdir/inputalm.rst:23 msgid "For example, &general entry field of program *alm* should be given like" -msgstr "" +msgstr "例えば、プログラム *alm* の &general エントリーフィールドは次のように与えます" #: ../../source/almdir/inputalm.rst:33 msgid "" "Multiple entries can be put in a single line. Also, characters put on the" " right of sharp (“#”) are neglected. Therefore, the above example is " "equivalent to the following::" -msgstr "" +msgstr "複数のエントリーを1行に書くこともできます。また、シャープ (“#”) の右側に書かれた文字は無視されます。したがって、上記の例は次のものと等価です::" #: ../../source/almdir/inputalm.rst:39 msgid "Each variable must be given inside the appropriate entry field." -msgstr "" +msgstr "各変数は適切なエントリーフィールド内で与える必要があります。" #: ../../source/almdir/inputalm.rst:45 msgid "List of supported input variables" -msgstr "" +msgstr "サポートされている入力変数の一覧" #: ../../source/almdir/inputalm.rst:1 msgid "**&general**" -msgstr "" +msgstr "**&general**" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`HESSIAN `" -msgstr "" +msgstr ":ref:`HESSIAN `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`FC3_SHENGBTE `" -msgstr "" +msgstr ":ref:`FC3_SHENGBTE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`FCSYM_BASIS `" -msgstr "" +msgstr ":ref:`FCSYM_BASIS `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`FC_ZERO_THR `" -msgstr "" +msgstr ":ref:`FC_ZERO_THR `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`KD `" -msgstr "" +msgstr ":ref:`KD `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`MAGMOM `" -msgstr "" +msgstr ":ref:`MAGMOM `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`MODE `" -msgstr "" +msgstr ":ref:`MODE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NAT `" -msgstr "" +msgstr ":ref:`NAT `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NMAXSAVE `" -msgstr "" +msgstr ":ref:`NMAXSAVE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NONCOLLINEAR `" -msgstr "" +msgstr ":ref:`NONCOLLINEAR `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`PERIODIC `" -msgstr "" +msgstr ":ref:`PERIODIC `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`PREFIX `" -msgstr "" +msgstr ":ref:`PREFIX `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`PRIMCELL `" -msgstr "" +msgstr ":ref:`PRIMCELL `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`PRINTSYM `" -msgstr "" +msgstr ":ref:`PRINTSYM `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`STRUCTURE_FILE `" -msgstr "" +msgstr ":ref:`STRUCTURE_FILE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`SUPERCELL `" -msgstr "" +msgstr ":ref:`SUPERCELL `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`TOLERANCE `" -msgstr "" +msgstr ":ref:`TOLERANCE `" #: ../../source/almdir/inputalm.rst:1 msgid "**&interaction**" -msgstr "" +msgstr "**&interaction**" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NBODY `" -msgstr "" +msgstr ":ref:`NBODY `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NORDER `" -msgstr "" +msgstr ":ref:`NORDER `" #: ../../source/almdir/inputalm.rst:1 msgid "**&optimize**" -msgstr "" +msgstr "**&optimize**" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`CHUNKSIZE `" -msgstr "" +msgstr ":ref:`CHUNKSIZE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`CONV_TOL `" -msgstr "" +msgstr ":ref:`CONV_TOL `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`CV `" -msgstr "" +msgstr ":ref:`CV `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`CV_MINALPHA `" -msgstr "" +msgstr ":ref:`CV_MINALPHA `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`DEBIAS_OLS `" -msgstr "" +msgstr ":ref:`DEBIAS_OLS `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`DFSET `" -msgstr "" +msgstr ":ref:`DFSET `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`DFSET_CV `" -msgstr "" +msgstr ":ref:`DFSET_CV `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`ENET_DNORM `" -msgstr "" +msgstr ":ref:`ENET_DNORM `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`FC2FIX `" -msgstr "" +msgstr ":ref:`FC2FIX `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`FC3FIX `" -msgstr "" +msgstr ":ref:`FC3FIX `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`ICONST `" -msgstr "" +msgstr ":ref:`ICONST `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`L1_ALPHA `" -msgstr "" +msgstr ":ref:`L1_ALPHA `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`L1_RATIO `" -msgstr "" +msgstr ":ref:`L1_RATIO `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`L1_SOLVER `" -msgstr "" +msgstr ":ref:`L1_SOLVER `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`LMODEL `" -msgstr "" +msgstr ":ref:`LMODEL `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`MAXITER `" -msgstr "" +msgstr ":ref:`MAXITER `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NDATA `" -msgstr "" +msgstr ":ref:`NDATA `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NDATA_CV `" -msgstr "" +msgstr ":ref:`NDATA_CV `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NSTART NEND `" -msgstr "" +msgstr ":ref:`NSTART NEND `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`NSTART_CV NEND_CV `" -msgstr "" +msgstr ":ref:`NSTART_CV NEND_CV `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`PERIODIC_IMAGE_CONV`" -msgstr "" +msgstr ":ref:`PERIODIC_IMAGE_CONV`" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`ROTAXIS `" -msgstr "" +msgstr ":ref:`ROTAXIS `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`SKIP `" -msgstr "" +msgstr ":ref:`SKIP `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`SOLUTION_PATH `" -msgstr "" +msgstr ":ref:`SOLUTION_PATH `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`SPARSE `" -msgstr "" +msgstr ":ref:`SPARSE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`SPARSESOLVER `" -msgstr "" +msgstr ":ref:`SPARSESOLVER `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`STANDARDIZE `" -msgstr "" +msgstr ":ref:`STANDARDIZE `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`STOP_CRITERION `" -msgstr "" +msgstr ":ref:`STOP_CRITERION `" #: ../../source/almdir/inputalm.rst:1 msgid ":ref:`USE_CHOLESKY `" -msgstr "" +msgstr ":ref:`USE_CHOLESKY `" #: ../../source/almdir/inputalm.rst:71 msgid "Description of input variables" -msgstr "" +msgstr "入力変数の説明" #: ../../source/almdir/inputalm.rst:74 msgid "\"&general\"-field" -msgstr "" +msgstr "\"&general\" フィールド" #: ../../source/almdir/inputalm.rst:78 msgid "**PREFIX**-tag : Job prefix to be used for names of output files" -msgstr "" +msgstr "**PREFIX** タグ: 出力ファイルの名前に使用されるジョブの接頭辞" #: ../../source/almdir/inputalm.rst msgid "Default" -msgstr "" +msgstr "デフォルト" #: ../../source/almdir/inputalm.rst:80 ../../source/almdir/inputalm.rst:97 #: ../../source/almdir/inputalm.rst:106 ../../source/almdir/inputalm.rst:115 @@ -290,11 +290,11 @@ msgstr "" #: ../../source/almdir/inputalm.rst:585 ../../source/almdir/inputalm.rst:603 #: ../../source/almdir/inputalm.rst:836 msgid "None" -msgstr "" +msgstr "なし" #: ../../source/almdir/inputalm.rst msgid "Type" -msgstr "" +msgstr "型" #: ../../source/almdir/inputalm.rst:81 ../../source/almdir/inputalm.rst:98 #: ../../source/almdir/inputalm.rst:126 ../../source/almdir/inputalm.rst:201 @@ -303,39 +303,39 @@ msgstr "" #: ../../source/almdir/inputalm.rst:604 ../../source/almdir/inputalm.rst:654 #: ../../source/almdir/inputalm.rst:767 ../../source/almdir/inputalm.rst:827 msgid "String" -msgstr "" +msgstr "文字列" #: ../../source/almdir/inputalm.rst:87 msgid "**MODE**-tag = optimize | suggest" -msgstr "" +msgstr "**MODE** タグ = optimize | suggest" #: ../../source/almdir/inputalm.rst:90 msgid "optimize (:red:`>= 1.1.0`)" -msgstr "" +msgstr "optimize (:red:`>= 1.1.0`)" #: ../../source/almdir/inputalm.rst msgid "Estimate harmonic and anharmonic IFCs." -msgstr "" +msgstr "調和および非調和の原子間力定数 (interatomic force constants; IFCs) を推定します。" #: ../../source/almdir/inputalm.rst msgid "This mode requires an appropriate &optimize field." -msgstr "" +msgstr "このモードには適切な &optimize フィールドが必要です。" #: ../../source/almdir/inputalm.rst:93 msgid "suggest" -msgstr "" +msgstr "suggest" #: ../../source/almdir/inputalm.rst msgid "Suggests the displacement patterns necessary" -msgstr "" +msgstr "必要な変位パターンを提案します" #: ../../source/almdir/inputalm.rst msgid "to estimate harmonic and anharmonic IFCs." -msgstr "" +msgstr "調和および非調和の原子間力定数を推定するために。" #: ../../source/almdir/inputalm.rst:104 msgid "**NAT**-tag : Number of atoms in the supercell" -msgstr "" +msgstr "**NAT** タグ: スーパーセル (supercell) 内の原子数" #: ../../source/almdir/inputalm.rst:107 ../../source/almdir/inputalm.rst:186 #: ../../source/almdir/inputalm.rst:235 ../../source/almdir/inputalm.rst:267 @@ -349,31 +349,31 @@ msgstr "" #: ../../source/almdir/inputalm.rst:878 ../../source/almdir/inputalm.rst:906 #: ../../source/almdir/inputalm.rst:924 ../../source/almdir/inputalm.rst:935 msgid "Integer" -msgstr "" +msgstr "整数" #: ../../source/almdir/inputalm.rst:113 msgid "**KD**-tag : List of atomic species" -msgstr "" +msgstr "**KD** タグ: 原子種のリスト" #: ../../source/almdir/inputalm.rst:116 msgid "Array of strings" -msgstr "" +msgstr "文字列の配列" #: ../../source/almdir/inputalm.rst msgid "Example" -msgstr "" +msgstr "例" #: ../../source/almdir/inputalm.rst:117 msgid "In the case of GaAs, it should be ``KD = Ga As``." -msgstr "" +msgstr "GaAs の場合、``KD = Ga As`` とします。" #: ../../source/almdir/inputalm.rst:123 msgid "**STRUCTURE_FILE**-tag : File containing the input structure" -msgstr "" +msgstr "**STRUCTURE_FILE** タグ: 入力構造を含むファイル" #: ../../source/almdir/inputalm.rst msgid "Description" -msgstr "" +msgstr "説明" #: ../../source/almdir/inputalm.rst:127 msgid "" @@ -381,20 +381,20 @@ msgid "" "and atomic coordinates from the specified file in the VASP POSCAR format." " In this case, the ``&cell`` and ``&position`` fields are ignored, and " "``NAT`` and ``KD`` are inferred from the structure file." -msgstr "" +msgstr "このタグが与えられると、*alm* は指定された VASP POSCAR 形式のファイルから格子ベクトル、原子種、原子座標を読み込みます。この場合、``&cell`` および ``&position`` フィールドは無視され、``NAT`` と ``KD`` は構造ファイルから推定されます。" #: ../../source/almdir/inputalm.rst:129 msgid "" "The POSCAR file may use direct or Cartesian coordinates. A ``Selective " "dynamics`` line is accepted, but the selective-dynamics flags themselves " "are ignored." -msgstr "" +msgstr "POSCAR ファイルは direct 座標または Cartesian 座標のいずれを使用しても構いません。``Selective dynamics`` 行は受け付けられますが、selective-dynamics のフラグ自体は無視されます。" #: ../../source/almdir/inputalm.rst:135 msgid "" "**SUPERCELL**-tag : Transformation matrix from the input cell to the " "supercell" -msgstr "" +msgstr "**SUPERCELL** タグ: 入力セルからスーパーセルへの変換行列" #: ../../source/almdir/inputalm.rst:137 ../../source/almdir/inputalm.rst:154 #: ../../source/almdir/inputalm.rst:182 ../../source/almdir/inputalm.rst:252 @@ -405,11 +405,11 @@ msgstr "" #: ../../source/almdir/inputalm.rst:877 ../../source/almdir/inputalm.rst:902 #: ../../source/almdir/inputalm.rst:917 msgid "1" -msgstr "" +msgstr "1" #: ../../source/almdir/inputalm.rst:138 msgid "Integer matrix" -msgstr "" +msgstr "整数行列" #: ../../source/almdir/inputalm.rst:139 msgid "" @@ -418,7 +418,7 @@ msgid "" "(\\boldsymbol{a}_{\\mathrm{in}}, \\boldsymbol{b}_{\\mathrm{in}}, " "\\boldsymbol{c}_{\\mathrm{in}})^{T}`. If the input structure is already " "the supercell used for the force calculations, keep the default value." -msgstr "" +msgstr "このタグは対象のスーパーセルを :math:`(\\boldsymbol{a}_{s}, \\boldsymbol{b}_{s}, \\boldsymbol{c}_{s})^{T} = M (\\boldsymbol{a}_{\\mathrm{in}}, \\boldsymbol{b}_{\\mathrm{in}}, \\boldsymbol{c}_{\\mathrm{in}})^{T}` として指定します。入力構造がすでに力の計算に用いるスーパーセルである場合は、デフォルト値のままにしてください。" #: ../../source/almdir/inputalm.rst:144 msgid "" @@ -426,23 +426,23 @@ msgid "" " means ``n n n``; three entries ``n1 n2 n3`` mean a diagonal matrix; nine" " entries give the full matrix in row-major order. The determinant must be" " a nonzero integer." -msgstr "" +msgstr "行列は1個、3個、または9個の要素として書くことができます。1個の要素 ``n`` は ``n n n`` を意味します。3個の要素 ``n1 n2 n3`` は対角行列を意味します。9個の要素は行優先順 (row-major) で完全な行列を与えます。行列式は非ゼロの整数でなければなりません。" #: ../../source/almdir/inputalm.rst:146 msgid "" "``SUPERCELL = 2 2 2`` creates a 2x2x2 supercell from the input cell. " "``SUPERCELL = 2 0 0 0 2 0 0 0 1`` creates a 2x2x1 supercell." -msgstr "" +msgstr "``SUPERCELL = 2 2 2`` は入力セルから 2x2x2 のスーパーセルを作成します。``SUPERCELL = 2 0 0 0 2 0 0 0 1`` は 2x2x1 のスーパーセルを作成します。" #: ../../source/almdir/inputalm.rst:152 msgid "" "**PRIMCELL**-tag : Transformation matrix from the input cell to the " "primitive cell" -msgstr "" +msgstr "**PRIMCELL** タグ: 入力セルから基本セル (primitive cell) への変換行列" #: ../../source/almdir/inputalm.rst:155 msgid "Matrix or ``Auto``" -msgstr "" +msgstr "行列または ``Auto``" #: ../../source/almdir/inputalm.rst:156 msgid "" @@ -453,7 +453,7 @@ msgid "" "three, or nine entries, using the same convention as ``SUPERCELL``. " "Fractional entries such as ``1/2`` are accepted. The determinant of the " "inverse matrix must be a nonzero integer." -msgstr "" +msgstr "このタグは基本セルを :math:`(\\boldsymbol{a}_{p}, \\boldsymbol{b}_{p}, \\boldsymbol{c}_{p})^{T} = M (\\boldsymbol{a}_{\\mathrm{in}}, \\boldsymbol{b}_{\\mathrm{in}}, \\boldsymbol{c}_{\\mathrm{in}})^{T}` として指定します。行列は ``SUPERCELL`` と同じ規則を用いて1個、3個、または9個の要素として書くことができます。``1/2`` のような分数の要素も受け付けられます。逆行列の行列式は非ゼロの整数でなければなりません。" #: ../../source/almdir/inputalm.rst:161 msgid "" @@ -461,32 +461,32 @@ msgid "" "input structure. This is useful when the input structure is a " "conventional cell or a supercell and the primitive-cell transformation is" " not obvious." -msgstr "" +msgstr "``PRIMCELL = Auto`` は spglib を用いて入力構造から基本セルを検出します。これは、入力構造が慣用セル (conventional cell) やスーパーセルであり、基本セルへの変換が自明でない場合に便利です。" #: ../../source/almdir/inputalm.rst:163 msgid "" "``PRIMCELL = 1/2 0 0 0 1/2 0 0 0 1/2`` defines a primitive cell whose " "lattice vectors are one half of the corresponding input-cell lattice " "vectors." -msgstr "" +msgstr "``PRIMCELL = 1/2 0 0 0 1/2 0 0 0 1/2`` は、格子ベクトルが対応する入力セルの格子ベクトルの半分である基本セルを定義します。" #: ../../source/almdir/inputalm.rst:169 msgid "TOLERANCE-tag : Tolerance for finding symmetry operations" -msgstr "" +msgstr "TOLERANCE タグ: 対称操作を見つけるための許容誤差" #: ../../source/almdir/inputalm.rst:171 msgid "1.0e-3" -msgstr "" +msgstr "1.0e-3" #: ../../source/almdir/inputalm.rst:172 ../../source/almdir/inputalm.rst:320 #: ../../source/almdir/inputalm.rst:736 ../../source/almdir/inputalm.rst:751 #: ../../source/almdir/inputalm.rst:785 ../../source/almdir/inputalm.rst:889 msgid "Double" -msgstr "" +msgstr "倍精度実数" #: ../../source/almdir/inputalm.rst:178 msgid "PRINTSYM-tag = 0 | 1" -msgstr "" +msgstr "PRINTSYM タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:181 ../../source/almdir/inputalm.rst:185 #: ../../source/almdir/inputalm.rst:234 ../../source/almdir/inputalm.rst:249 @@ -500,46 +500,46 @@ msgstr "" #: ../../source/almdir/inputalm.rst:905 ../../source/almdir/inputalm.rst:916 #: ../../source/almdir/inputalm.rst:923 msgid "0" -msgstr "" +msgstr "0" #: ../../source/almdir/inputalm.rst:181 msgid "Symmetry operations won’t be saved in “SYMM_INFO”" -msgstr "" +msgstr "対称操作は “SYMM_INFO” に保存されません" #: ../../source/almdir/inputalm.rst:182 msgid "Symmetry operations will be saved in “SYMM_INFO”" -msgstr "" +msgstr "対称操作は “SYMM_INFO” に保存されます" #: ../../source/almdir/inputalm.rst msgid "type" -msgstr "" +msgstr "型" #: ../../source/almdir/inputalm.rst:192 msgid "FCSYM_BASIS-tag = Cartesian | Lattice" -msgstr "" +msgstr "FCSYM_BASIS タグ = Cartesian | Lattice" #: ../../source/almdir/inputalm.rst:195 msgid "Cartesian, C" -msgstr "" +msgstr "Cartesian, C" #: ../../source/almdir/inputalm.rst:195 msgid "Symmetry reduction of force constant is performed in the Cartesian basis" -msgstr "" +msgstr "力定数 (force constant) の対称性による簡約が Cartesian 基底で行われます" #: ../../source/almdir/inputalm.rst:197 msgid "Lattice, L" -msgstr "" +msgstr "Lattice, L" #: ../../source/almdir/inputalm.rst:197 #, python-brace-format msgid "" "Symmetry reduction of force constant is performed in the " ":math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, \\boldsymbol{a}_3` basis" -msgstr "" +msgstr "力定数の対称性による簡約が :math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, \\boldsymbol{a}_3` 基底で行われます" #: ../../source/almdir/inputalm.rst:200 msgid "Lattice" -msgstr "" +msgstr "Lattice" #: ../../source/almdir/inputalm.rst:202 msgid "" @@ -547,7 +547,7 @@ msgid "" "``FCSYM_BASIS`` when ``LMODEL = ols``. For other regression methods " "(enet, adaptive LASSO), an optimal value of the ``L1_ALPHA`` changes when" " you change the ``FCSYM_BASIS`` option." -msgstr "" +msgstr "``LMODEL = ols`` の場合、計算結果は ``FCSYM_BASIS`` の選択に依存しないはずです。その他の回帰手法 (enet、adaptive LASSO) では、``FCSYM_BASIS`` オプションを変更すると ``L1_ALPHA`` の最適値が変わります。" #: ../../source/almdir/inputalm.rst:204 msgid "" @@ -555,13 +555,13 @@ msgid "" " particular, we recommend setting ``FCSYM_BASIS = Lattice`` for hexagonal" " systems. If a calculation with ``FCSYM_BASIS = Lattice`` is slow, please" " switch to ``FCSYM_BASIS = Cartesian``." -msgstr "" +msgstr "場合によっては、``FCSYM_BASIS = Lattice`` の方が安定で効率的です。特に、六方晶系には ``FCSYM_BASIS = Lattice`` を設定することを推奨します。``FCSYM_BASIS = Lattice`` での計算が遅い場合は、``FCSYM_BASIS = Cartesian`` に切り替えてください。" #: ../../source/almdir/inputalm.rst:206 msgid "" "For more details about the symmetry reduction of force constants, please " "see :ref:`here `." -msgstr "" +msgstr "力定数の対称性による簡約の詳細については、:ref:`here ` を参照してください。" #: ../../source/almdir/inputalm.rst:210 #, python-brace-format @@ -572,7 +572,7 @@ msgid "" " saved in ``PREFIX``.fcs, you will have to change their basis to the " "Cartesian basis manually. The basis of force constants saved in " "``PREFIX``.xml is Cartesian irrespective of the ``FCSYM_BASIS`` value." -msgstr "" +msgstr "``FCSYM_BASIS = Lattice`` の場合、``PREFIX``.fcs に保存される力定数の基底は :math:`\\boldsymbol{a}_1, \\boldsymbol{a}_2, \\boldsymbol{a}_3` 基底になります。したがって、``PREFIX``.fcs に保存された力定数の値を比較するには、それらの基底を手動で Cartesian 基底に変換する必要があります。``PREFIX``.xml に保存される力定数の基底は、``FCSYM_BASIS`` の値によらず Cartesian です。" #: ../../source/almdir/inputalm.rst:212 msgid "" @@ -580,21 +580,21 @@ msgid "" "``FCSYM_BASIS = Lattice`` is not supported. Therefore, if you want to " "apply the constraints for rotational invariance, please use ``FCSYM_BASIS" " = Cartesian``." -msgstr "" +msgstr "また、``FCSYM_BASIS = Lattice`` で回転不変性の制約を課すことはサポートされていません。したがって、回転不変性の制約を適用したい場合は、``FCSYM_BASIS = Cartesian`` を使用してください。" #: ../../source/almdir/inputalm.rst:218 msgid "MAGMOM-tag : List of magnetic moments" -msgstr "" +msgstr "MAGMOM タグ: 磁気モーメントのリスト" #: ../../source/almdir/inputalm.rst:220 msgid "" "0 ... 0 (``NAT`` entries when ``NONCOLLINEAR = 0``, 3x\\ ``NAT`` entries " "when ``NONCOLLINEAR = 1``.)" -msgstr "" +msgstr "0 ... 0 (``NONCOLLINEAR = 0`` のとき ``NAT`` 個の要素、``NONCOLLINEAR = 1`` のとき 3x\\ ``NAT`` 個の要素。)" #: ../../source/almdir/inputalm.rst:221 msgid "Array of double" -msgstr "" +msgstr "倍精度実数の配列" #: ../../source/almdir/inputalm.rst:222 msgid "" @@ -605,7 +605,7 @@ msgid "" "(``NONCOLLINEAR = 1``), the wildcard is not supported. So, please give " "the magnetic moment explicitly as ``MAGMOM = 0 0 1 0 0 1 0 0 1 ... 0 0 -1" " 0 0 -1 ...`` (3\\ :math:`\\times`\\ ``NAT`` entries in *one line*)." -msgstr "" +msgstr "スーパーセルが 64 原子を含み、最初の 32 原子の局所磁気モーメントが上向き、最後の 32 原子のものが下向きの場合、``MAGMOM`` タグを ``MAGMOM = 32*1 32*-1`` と設定してください。ワイルドカード (``*``) は ``NONCOLLINEAR = 0`` のときに利用できます。非共線 (noncollinear) の場合 (``NONCOLLINEAR = 1``) はワイルドカードはサポートされていません。そのため、磁気モーメントを ``MAGMOM = 0 0 1 0 0 1 0 0 1 ... 0 0 -1 0 0 -1 ...`` のように明示的に与えてください (*1行に* 3\\ :math:`\\times`\\ ``NAT`` 個の要素)。" #: ../../source/almdir/inputalm.rst:226 msgid "" @@ -616,11 +616,11 @@ msgid "" "``MAGMOM = 64*2`` give the same results. By contrast, ``MAGMOM = 32*1 " "32*2`` of course gives a different result because it breaks the symmetry " "of the original lattice." -msgstr "" +msgstr "``MAGMOM`` の情報は空間群操作の生成にのみ使用されます。そのため、磁気モーメントの値はある程度任意です。例えば、強磁性 bcc Fe の 4\\ :math:`\\times` 4\\ :math:`\\times` 4 スーパーセル (64 原子) では、``MAGMOM = 64*1`` と ``MAGMOM = 64*2`` は同じ結果を与えます。対照的に、``MAGMOM = 32*1 32*2`` はもちろん異なる結果を与えます。なぜなら、元の格子の対称性を破るからです。" #: ../../source/almdir/inputalm.rst:232 msgid "NONCOLLINEAR-tag = 0 | 1" -msgstr "" +msgstr "NONCOLLINEAR タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:236 msgid "" @@ -628,35 +628,35 @@ msgid "" "structure as an input to the ``MAGMOM`` tag and uses it for generating " "space group operations. The spin quantization axis is fixed to the " "(0,0,1) direction of the Cartesian axis." -msgstr "" +msgstr "``NONCOLLINEAR = 1`` の場合、コードは ``MAGMOM`` タグへの入力として非共線磁気構造を受け付け、それを空間群操作の生成に使用します。スピン量子化軸は Cartesian 軸の (0,0,1) 方向に固定されます。" #: ../../source/almdir/inputalm.rst:240 msgid "Still experimental. Please use with care." -msgstr "" +msgstr "まだ実験的な機能です。注意してご利用ください。" #: ../../source/almdir/inputalm.rst:246 msgid "PERIODIC-tag = PERIODIC[1], PERIODIC[2], PERIODIC[3]" -msgstr "" +msgstr "PERIODIC タグ = PERIODIC[1], PERIODIC[2], PERIODIC[3]" #: ../../source/almdir/inputalm.rst msgid "Do not consider periodic boundary conditions when" -msgstr "" +msgstr "周期境界条件を考慮しません。対象は" #: ../../source/almdir/inputalm.rst msgid "searching for interacting atoms." -msgstr "" +msgstr "相互作用する原子の探索です。" #: ../../source/almdir/inputalm.rst msgid "Consider periodic boundary conditions when" -msgstr "" +msgstr "周期境界条件を考慮します。対象は" #: ../../source/almdir/inputalm.rst:256 msgid "1 1 1" -msgstr "" +msgstr "1 1 1" #: ../../source/almdir/inputalm.rst:257 ../../source/almdir/inputalm.rst:348 msgid "Array of integers" -msgstr "" +msgstr "整数の配列" #: ../../source/almdir/inputalm.rst:258 #, python-brace-format @@ -665,67 +665,67 @@ msgid "" "systems. When ``PERIODIC[i]`` is zero, periodic boundary condition is " "turned off along the direction of the lattice vector " ":math:`\\boldsymbol{a}_{i}`." -msgstr "" +msgstr "このタグは低次元系で相互作用する原子を生成する際に便利です。``PERIODIC[i]`` がゼロの場合、格子ベクトル :math:`\\boldsymbol{a}_{i}` の方向に沿った周期境界条件がオフになります。" #: ../../source/almdir/inputalm.rst:264 msgid "" "NMAXSAVE-tag : The maximum order of anharmonic force constants printed " "out in ``PREFIX``.xml" -msgstr "" +msgstr "NMAXSAVE タグ: ``PREFIX``.xml に出力される非調和力定数 (anharmonic force constants) の最大次数" #: ../../source/almdir/inputalm.rst:266 msgid "min(5, ``NORDER``)" -msgstr "" +msgstr "min(5, ``NORDER``)" #: ../../source/almdir/inputalm.rst:268 msgid "" "If your model includes anharmonic terms up to the sixth-order (``NORDER =" " 5``), but you want to avoid printing out the fifth-order and sixth-order" " IFCs in ``PREFIX``.xml, please set ``NMAXSAVE = 3``." -msgstr "" +msgstr "モデルが6次まで (``NORDER = 5``) の非調和項を含むが、5次および6次の原子間力定数を ``PREFIX``.xml に出力したくない場合は、``NMAXSAVE = 3`` を設定してください。" #: ../../source/almdir/inputalm.rst:274 msgid "HESSIAN-tag = 0 | 1" -msgstr "" +msgstr "HESSIAN タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:277 msgid "Do not save the Hessian matrix" -msgstr "" +msgstr "ヘッセ行列を保存しません" #: ../../source/almdir/inputalm.rst:278 msgid "Save the entire Hessian matrix of the supercell as PREFIX.hessian." -msgstr "" +msgstr "スーパーセルのヘッセ行列全体を PREFIX.hessian として保存します。" #: ../../source/almdir/inputalm.rst:303 msgid "FC3_SHENGBTE-tag = 0 | 1" -msgstr "" +msgstr "FC3_SHENGBTE タグ = 0 | 1" #: ../../source/almdir/inputalm.rst msgid "Do not save the third-order force constants for ShengBTE code" -msgstr "" +msgstr "ShengBTE コード用の3次力定数を保存しません" #: ../../source/almdir/inputalm.rst msgid "" "Save the third-order force constants for the ShengBTE code in " "PREFIX.FORCE_CONSTANT_3RD." -msgstr "" +msgstr "ShengBTE コード用の3次力定数を PREFIX.FORCE_CONSTANT_3RD に保存します。" #: ../../source/almdir/inputalm.rst:317 msgid "" "FC_ZERO_THR-tag : Threshold value used when trimming force constants when" " creating PREFIX.xml" -msgstr "" +msgstr "FC_ZERO_THR タグ: PREFIX.xml を作成する際に力定数を切り捨てるために使用される閾値" #: ../../source/almdir/inputalm.rst:319 msgid "1.0e-12" -msgstr "" +msgstr "1.0e-12" #: ../../source/almdir/inputalm.rst:321 msgid "" "``FC_ZERO_THR`` defines the threshold of force constants to be saved in " "an XML file. If the absolute value of a force constant is smaller than " "``FC_ZERO_THR``, it will NOT be printed out." -msgstr "" +msgstr "``FC_ZERO_THR`` は XML ファイルに保存される力定数の閾値を定義します。力定数の絶対値が ``FC_ZERO_THR`` より小さい場合、それは出力されません。" #: ../../source/almdir/inputalm.rst:324 msgid "" @@ -737,34 +737,34 @@ msgid "" "``FC_ZERO_THR``, say ``FC_ZERO_THR = 1.0e-15``. The force constants that " "become exactly zero due to symmetry and acoustic sum rule constraints " "will not be printed even when setting ``FC_ZERO_THR = 0``." -msgstr "" +msgstr "ある特定のカットオフ半径を超えると相互作用がゼロになるモデルポテンシャル (例: 古典的な力場) を用いて調和力定数を計算する場合、``FC_ZERO_THR`` のデフォルト値では、``tools/dfc2`` を使って繰り込まれた調和力定数ファイルを作成する際に警告が出ることがあります。この問題は、より小さい ``FC_ZERO_THR`` (例えば ``FC_ZERO_THR = 1.0e-15``) を使用することで解決される場合があります。対称性および音響和則の制約により厳密にゼロとなる力定数は、``FC_ZERO_THR = 0`` を設定しても出力されません。" #: ../../source/almdir/inputalm.rst:329 msgid "\"&interaction\"-field" -msgstr "" +msgstr "\"&interaction\" フィールド" #: ../../source/almdir/inputalm.rst:334 msgid "" "**NORDER**-tag : The order of force constants to be calculated. " "Anharmonic terms up to :math:`(m+1)`\\ th order will be considered with " "``NORDER`` = :math:`m`." -msgstr "" +msgstr "**NORDER** タグ: 計算する力定数の次数。``NORDER`` = :math:`m` とすると、:math:`(m+1)`\\ 次までの非調和項が考慮されます。" #: ../../source/almdir/inputalm.rst:338 msgid "" "``NORDER = 1`` to calculate harmonic terms only, ``NORDER = 2`` to " "include cubic terms as well, and so on." -msgstr "" +msgstr "調和項のみを計算するには ``NORDER = 1``、3次項も含めるには ``NORDER = 2``、というように設定します。" #: ../../source/almdir/inputalm.rst:345 msgid "" "NBODY-tag : Entry for excluding multiple-body interactions from " "anharmonic force constants" -msgstr "" +msgstr "NBODY タグ: 非調和力定数から多体相互作用を除外するためのエントリー" #: ../../source/almdir/inputalm.rst:347 msgid "``NBODY`` = [2, 3, 4, ..., ``NORDER`` + 1]" -msgstr "" +msgstr "``NBODY`` = [2, 3, 4, ..., ``NORDER`` + 1]" #: ../../source/almdir/inputalm.rst:349 msgid "" @@ -775,39 +775,39 @@ msgid "" "**on-site**, **two-body**, **three-body**, and **four-body** terms. " "Neglecting the Cartesian coordinates of IFCs for simplicity, each subset " "contains the IFC elements shown as follows:" -msgstr "" +msgstr "このタグは、相対的に重要性が低いと思われる多体クラスターを除外するのに便利な場合があります。例えば、4次の原子間力定数の集合 :math:`\\{\\Phi_{ijkl}\\}` (:math:`i, j, k` および :math:`l` はスーパーセル内の原子を表す) は、4つの異なる部分集合、すなわち **on-site (オンサイト)**、**two-body (2体)**、**three-body (3体)**、**four-body (4体)** の項に分類できます。簡単のため原子間力定数の Cartesian 座標を無視すると、各部分集合は以下に示す原子間力定数の要素を含みます:" #: ../../source/almdir/inputalm.rst:352 msgid "on-site" -msgstr "" +msgstr "オンサイト (on-site)" #: ../../source/almdir/inputalm.rst msgid ":math:`\\{\\Phi_{iiii}\\}`" -msgstr "" +msgstr ":math:`\\{\\Phi_{iiii}\\}`" #: ../../source/almdir/inputalm.rst:353 msgid "two-body" -msgstr "" +msgstr "2体 (two-body)" #: ../../source/almdir/inputalm.rst msgid ":math:`\\{\\Phi_{iijj}\\}`, :math:`\\{\\Phi_{iiij}\\}` (:math:`i\\neq j`)" -msgstr "" +msgstr ":math:`\\{\\Phi_{iijj}\\}`, :math:`\\{\\Phi_{iiij}\\}` (:math:`i\\neq j`)" #: ../../source/almdir/inputalm.rst:354 msgid "three-body" -msgstr "" +msgstr "3体 (three-body)" #: ../../source/almdir/inputalm.rst msgid ":math:`\\{\\Phi_{iijk}\\}` (:math:`i\\neq j, i\\neq k, j \\neq k`)" -msgstr "" +msgstr ":math:`\\{\\Phi_{iijk}\\}` (:math:`i\\neq j, i\\neq k, j \\neq k`)" #: ../../source/almdir/inputalm.rst:355 msgid "four-body" -msgstr "" +msgstr "4体 (four-body)" #: ../../source/almdir/inputalm.rst msgid ":math:`\\{\\Phi_{ijkl}\\}` (all subscripts are different from each other)" -msgstr "" +msgstr ":math:`\\{\\Phi_{ijkl}\\}` (すべての添字が互いに異なる)" #: ../../source/almdir/inputalm.rst:358 msgid "" @@ -816,17 +816,17 @@ msgid "" "terms from the Taylor expansion potential because the number of such " "terms is huge. This can be done by setting the ``NBODY`` tag as ``NBODY =" " 2 3 3`` together with ``NORDER = 3``." -msgstr "" +msgstr "4体クラスターは3体やそれより少数体のクラスターよりも重要性が低いと予想されるため、そのような項の数が膨大であることから、テイラー展開ポテンシャルから4体項を除外したい場合があります。これは ``NORDER = 3`` とともに ``NBODY`` タグを ``NBODY = 2 3 3`` と設定することで実現できます。" #: ../../source/almdir/inputalm.rst msgid "More examples" -msgstr "" +msgstr "その他の例" #: ../../source/almdir/inputalm.rst:360 msgid "" "``NORDER = 2; NBODY = 2 2`` includes harmonic and cubic IFCs but excludes" " three-body clusters from the cubic terms." -msgstr "" +msgstr "``NORDER = 2; NBODY = 2 2`` は調和および3次の原子間力定数を含みますが、3次項から3体クラスターを除外します。" #: ../../source/almdir/inputalm.rst:362 msgid "" @@ -834,11 +834,11 @@ msgid "" "sixth-order, where the four-body clusters are excluded from the fourth-" "order IFCs, and the multi (:math:`\\geq 3`)-body clusters are excluded " "from the fifth- and sixth-order IFCs." -msgstr "" +msgstr "``NORDER = 5; NBODY = 2 3 3 2 2`` は6次までの非調和項を含み、4次の原子間力定数からは4体クラスターが除外され、5次および6次の原子間力定数からは多体 (:math:`\\geq 3` 体) クラスターが除外されます。" #: ../../source/almdir/inputalm.rst:367 msgid "\"&cutoff\"-field" -msgstr "" +msgstr "\"&cutoff\" フィールド" #: ../../source/almdir/inputalm.rst:369 msgid "" @@ -847,7 +847,7 @@ msgid "" " should be defined for every possible pair of atomic elements. For " "example, the cutoff entry for a harmonic calculation (``NORDER = 1``) of " "Si should be like ::" -msgstr "" +msgstr "このエントリーフィールドでは、各次数について相互作用のカットオフ半径を bohr 単位で指定する必要があります。現在の実装では、カットオフ半径はすべての可能な原子元素の組について定義する必要があります。例えば、Si の調和計算 (``NORDER = 1``) のカットオフエントリーは次のようになります::" #: ../../source/almdir/inputalm.rst:378 #, python-brace-format @@ -856,55 +856,55 @@ msgid "" "harmonic Si-Si terms. Please note that the first column should be two " "character strings, which are contained in the ``KD``-tag, connected by a " "hyphen (’-’)." -msgstr "" +msgstr "これは、調和の Si-Si 項に対して 10 :math:`a_{0}` のカットオフ半径が使用されることを意味します。最初の列は、``KD`` タグに含まれる2つの文字列をハイフン (’-’) で連結したものでなければならないことに注意してください。" #: ../../source/almdir/inputalm.rst:382 msgid "" "When one wants to consider cubic terms (``NORDER = 2``), please specify " "the cutoff radius for cubic terms in the third column as the following::" -msgstr "" +msgstr "3次項を考慮したい場合 (``NORDER = 2``)、次のように3列目に3次項のカットオフ半径を指定してください::" #: ../../source/almdir/inputalm.rst:389 msgid "" "Instead of giving specific cutoff radii, one can write \"None\" as " "follows::" -msgstr "" +msgstr "特定のカットオフ半径を与える代わりに、次のように \"None\" と書くこともできます::" #: ../../source/almdir/inputalm.rst:395 msgid "" "which means that all possible harmonic terms between Si-Si atoms will be " "included." -msgstr "" +msgstr "これは Si-Si 原子間のすべての可能な調和項が含まれることを意味します。" #: ../../source/almdir/inputalm.rst:399 msgid "" "Setting 'None' for anharmonic terms can greatly increase the number of " "parameters and thereby increase the computational cost." -msgstr "" +msgstr "非調和項に 'None' を設定すると、パラメータの数が大幅に増加し、それによって計算コストが増大する可能性があります。" #: ../../source/almdir/inputalm.rst:401 msgid "" "When there are more than two atomic elements, please specify the cutoff " "radii between every possible pair of atomic elements. In the case of MgO," " the cutoff entry should be like ::" -msgstr "" +msgstr "3つ以上の原子元素がある場合は、すべての可能な原子元素の組の間のカットオフ半径を指定してください。MgO の場合、カットオフエントリーは次のようになります::" #: ../../source/almdir/inputalm.rst:410 msgid "which can equivalently be written by using the wild card (’*’) as ::" -msgstr "" +msgstr "これはワイルドカード (’*’) を使って次のように等価に書くことができます::" #: ../../source/almdir/inputalm.rst:420 msgid "" "Cutoff radii specified by an earlier entry are overwritten by a new entry" " that comes later." -msgstr "" +msgstr "先のエントリーで指定されたカットオフ半径は、後から来る新しいエントリーによって上書きされます。" #: ../../source/almdir/inputalm.rst:422 msgid "" "Once the cutoff radii are properly given, harmonic force constants " ":math:`\\Phi_{i,j}^{\\mu,\\nu}` satisfying :math:`r_{ij} \\le " "r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[j]}` will be searched." -msgstr "" +msgstr "カットオフ半径が適切に与えられると、:math:`r_{ij} \\le r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[j]}` を満たす調和力定数 :math:`\\Phi_{i,j}^{\\mu,\\nu}` が探索されます。" #: ../../source/almdir/inputalm.rst:425 msgid "" @@ -914,17 +914,17 @@ msgid "" "r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[k]}`, and :math:`r_{jk} \\le " "r_{c}^{\\mathrm{KD}[j]-\\mathrm{KD}[k]}` will be searched and determined " "by fitting." -msgstr "" +msgstr "3次項の場合、:math:`r_{ij} \\le r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[j]}`、:math:`r_{ik} \\le r_{c}^{\\mathrm{KD}[i]-\\mathrm{KD}[k]}`、:math:`r_{jk} \\le r_{c}^{\\mathrm{KD}[j]-\\mathrm{KD}[k]}` を満たす力定数 :math:`\\Phi_{ijk}^{\\mu\\nu\\lambda}` が探索され、フィッティングによって決定されます。" #: ../../source/almdir/inputalm.rst:431 msgid "\"&cell\"-field" -msgstr "" +msgstr "\"&cell\" フィールド" #: ../../source/almdir/inputalm.rst:433 msgid "" "Please give the cell parameters in this entry in units of bohr as the " "following::" -msgstr "" +msgstr "このエントリーでは、セルパラメータを bohr 単位で次のように与えてください::" #: ../../source/almdir/inputalm.rst:442 #, python-brace-format @@ -933,66 +933,66 @@ msgid "" "(a_{11}, a_{12}, a_{13})`, :math:`\\vec{a}_{2} = a \\times (a_{21}, " "a_{22}, a_{23})`, and :math:`\\vec{a}_{3} = a \\times (a_{31}, a_{32}, " "a_{33})`." -msgstr "" +msgstr "セルパラメータは :math:`\\vec{a}_{1} = a \\times (a_{11}, a_{12}, a_{13})`、:math:`\\vec{a}_{2} = a \\times (a_{21}, a_{22}, a_{23})`、:math:`\\vec{a}_{3} = a \\times (a_{31}, a_{32}, a_{33})` で与えられます。" #: ../../source/almdir/inputalm.rst:448 msgid "\"&position\"-field" -msgstr "" +msgstr "\"&position\" フィールド" #: ../../source/almdir/inputalm.rst:450 msgid "" "In this field, one needs to specify the atomic element and fractional " "coordinate of atoms in the supercell. Each line should be ::" -msgstr "" +msgstr "このフィールドでは、スーパーセル内の原子の原子元素と分数座標を指定する必要があります。各行は次のようにします::" #: ../../source/almdir/inputalm.rst:456 msgid "" "where `ikd` is an integer specifying the atomic element in the order of " "the ``KD`` tag and `xf[i]` is the fractional coordinate of an atom. There" " should be ``NAT`` such lines in the &position entry field." -msgstr "" +msgstr "ここで `ikd` は ``KD`` タグの順序で原子元素を指定する整数であり、`xf[i]` は原子の分数座標です。&position エントリーフィールドには ``NAT`` 行のこのような行が必要です。" #: ../../source/almdir/inputalm.rst:463 msgid "\"&optimize\"-field" -msgstr "" +msgstr "\"&optimize\" フィールド" #: ../../source/almdir/inputalm.rst:465 msgid "This field is necessary when ``MODE = optimize``." -msgstr "" +msgstr "このフィールドは ``MODE = optimize`` のときに必要です。" #: ../../source/almdir/inputalm.rst:469 msgid "" "LMODEL-tag : Choice of the linear model used for estimating force " "constants" -msgstr "" +msgstr "LMODEL タグ: 力定数の推定に用いる線形モデルの選択" #: ../../source/almdir/inputalm.rst:472 msgid "\"least-squares\", \"LS\", \"OLS\", 1" -msgstr "" +msgstr "\"least-squares\", \"LS\", \"OLS\", 1" #: ../../source/almdir/inputalm.rst:472 msgid "Ordinary least square" -msgstr "" +msgstr "通常の最小二乗法 (ordinary least squares)" #: ../../source/almdir/inputalm.rst:473 msgid "\"elastic-net\", \"enet\", 2" -msgstr "" +msgstr "\"elastic-net\", \"enet\", 2" #: ../../source/almdir/inputalm.rst:473 msgid "Elastic net" -msgstr "" +msgstr "Elastic net (エラスティックネット)" #: ../../source/almdir/inputalm.rst:474 msgid "\"adaptive-lasso\", 3" -msgstr "" +msgstr "\"adaptive-lasso\", 3" #: ../../source/almdir/inputalm.rst:474 msgid "Adaptive LASSO" -msgstr "" +msgstr "Adaptive LASSO (適応的 LASSO)" #: ../../source/almdir/inputalm.rst:477 msgid "least-squares" -msgstr "" +msgstr "least-squares" #: ../../source/almdir/inputalm.rst:479 msgid "" @@ -1000,7 +1000,7 @@ msgid "" "displacement-force datasets via the ordinary least-squares (OLS), which " "is usually sufficient to calculate harmonic and third-order force " "constants." -msgstr "" +msgstr "``LMODEL = ols`` の場合、力定数は変位-力データセットから通常の最小二乗法 (OLS) によって推定されます。これは通常、調和および3次の力定数を計算するのに十分です。" #: ../../source/almdir/inputalm.rst:481 msgid "" @@ -1013,21 +1013,21 @@ msgid "" "``CONV_TOL``, ``NWRITE``, ``SOLUTION_PATH``, ``DEBIAS_OLS``, " "``STOP_CRITERION``. Please note that ``STANDARDIZE`` will be effective " "only for the elastic net." -msgstr "" +msgstr "elastic net (``LMODEL = enet``) または adaptive LASSO (``LMODEL = adaptive-lasso``) は、4次 (およびそれ以上の高次) の力定数を計算するのに便利です。elastic net または adaptive LASSO を選択した場合、ユーザーは次の関連タグを設定する必要があります: ``CV``、``L1_RATIO``、``L1_ALPHA``、``CV_MAXALPHA``、``CV_MINALPHA``、``CV_NALPHA``、``STANDARDIZE``、``ENET_DNORM``、``MAXITER``、``CONV_TOL``、``NWRITE``、``SOLUTION_PATH``、``DEBIAS_OLS``、``STOP_CRITERION``。``STANDARDIZE`` は elastic net のときのみ有効であることに注意してください。" #: ../../source/almdir/inputalm.rst:487 msgid "" "**DFSET**-tag: File name containing displacement-force datasets for " "training" -msgstr "" +msgstr "**DFSET** タグ: 学習用の変位-力データセットを含むファイル名" #: ../../source/almdir/inputalm.rst:493 msgid "The format of ``DFSET`` can be found :ref:`here `" -msgstr "" +msgstr "``DFSET`` の書式は :ref:`here ` にあります" #: ../../source/almdir/inputalm.rst:499 msgid "NDATA-tag : Number of displacement-force data sets" -msgstr "" +msgstr "NDATA タグ: 変位-力データセットの数" #: ../../source/almdir/inputalm.rst:503 msgid "" @@ -1036,29 +1036,29 @@ msgid "" "number by ``NAT``. If the number of lines is not divisible by ``NAT``, an" " error is raised. ``DFSET`` should contain at least " "``NDATA``:math:`\\times` ``NAT`` lines." -msgstr "" +msgstr "``NDATA`` が与えられない場合、コードは ``DFSET`` の全行 (コメント行を除く) を読み込み、行数を ``NAT`` で割って ``NDATA`` を推定します。行数が ``NAT`` で割り切れない場合はエラーが発生します。``DFSET`` には少なくとも ``NDATA``:math:`\\times` ``NAT`` 行が含まれている必要があります。" #: ../../source/almdir/inputalm.rst:509 msgid "NSTART, NEND-tags : Specifies the range of data to be used for training" -msgstr "" +msgstr "NSTART, NEND タグ: 学習に使用するデータの範囲を指定します" #: ../../source/almdir/inputalm.rst:511 msgid "``NSTART = 1``, ``NEND = NDATA``" -msgstr "" +msgstr "``NSTART = 1``, ``NEND = NDATA``" #: ../../source/almdir/inputalm.rst:513 msgid "" "To use the data in the range of [20:30] out of 50 entries, the tags " "should be ``NSTART = 20`` and ``NEND = 30``." -msgstr "" +msgstr "50 個のエントリーのうち [20:30] の範囲のデータを使用するには、タグを ``NSTART = 20`` および ``NEND = 30`` とします。" #: ../../source/almdir/inputalm.rst:519 msgid "SKIP-tag : Specifies the range of data to be skipped for training" -msgstr "" +msgstr "SKIP タグ: 学習でスキップするデータの範囲を指定します" #: ../../source/almdir/inputalm.rst:522 msgid "Two integers connected by a hyphen" -msgstr "" +msgstr "ハイフンで連結された2つの整数" #: ../../source/almdir/inputalm.rst:523 msgid "" @@ -1066,121 +1066,121 @@ msgid "" "[:math:`i`:\\ :math:`j`]. The :math:`i` and :math:`j` must satisfy " ":math:`1\\leq i \\leq j \\leq` ``NDATA``. This option may be useful when" " doing cross-validation manually (``CV=-1``)." -msgstr "" +msgstr "``SKIP`` =\\ :math:`i`-:math:`j` は [:math:`i`:\\ :math:`j`] の範囲のデータをスキップします。:math:`i` と :math:`j` は :math:`1\\leq i \\leq j \\leq` ``NDATA`` を満たす必要があります。このオプションは交差検証を手動で行う (``CV=-1``) 場合に便利です。" #: ../../source/almdir/inputalm.rst:529 msgid "ICONST-tag = 0 | 1 | 2 | 3 | 4 | 11" -msgstr "" +msgstr "ICONST タグ = 0 | 1 | 2 | 3 | 4 | 11" #: ../../source/almdir/inputalm.rst:532 msgid "No constraints" -msgstr "" +msgstr "制約なし" #: ../../source/almdir/inputalm.rst msgid "Constraint for translational invariance is imposed between IFCs." -msgstr "" +msgstr "原子間力定数間に並進不変性の制約が課されます。" #: ../../source/almdir/inputalm.rst msgid "Available only when ``LMODEL = ols``." -msgstr "" +msgstr "``LMODEL = ols`` のときのみ利用可能です。" #: ../../source/almdir/inputalm.rst:535 ../../source/almdir/inputalm.rst:546 msgid "11" -msgstr "" +msgstr "11" #: ../../source/almdir/inputalm.rst msgid "" "Same as ``ICONST = 1`` but the constraint is imposed *algebraically* " "rather than numerically." -msgstr "" +msgstr "``ICONST = 1`` と同じですが、制約は数値的にではなく *代数的に* 課されます。" #: ../../source/almdir/inputalm.rst msgid "Select this option when ``LMODEL = enet``." -msgstr "" +msgstr "``LMODEL = enet`` のときはこのオプションを選択してください。" #: ../../source/almdir/inputalm.rst:537 msgid "2" -msgstr "" +msgstr "2" #: ../../source/almdir/inputalm.rst msgid "" "In addition to ``ICONST = 1``, constraints for rotational invariance will" " be" -msgstr "" +msgstr "``ICONST = 1`` に加えて、回転不変性の制約が" #: ../../source/almdir/inputalm.rst msgid "" "imposed up to (``NORDER`` + 1)th order. Available only when ``LMODEL = " "ols``." -msgstr "" +msgstr "(``NORDER`` + 1) 次まで課されます。``LMODEL = ols`` のときのみ利用可能です。" #: ../../source/almdir/inputalm.rst:539 msgid "3" -msgstr "" +msgstr "3" #: ../../source/almdir/inputalm.rst msgid "" "In addition to ``ICONST = 2``, constraints for rotational invariance " "between (``NORDER`` + 1)th order" -msgstr "" +msgstr "``ICONST = 2`` に加えて、(``NORDER`` + 1) 次と" #: ../../source/almdir/inputalm.rst msgid "and (``NORDER`` + 2)th order, which are zero, will be considered." -msgstr "" +msgstr "ゼロである (``NORDER`` + 2) 次の間の回転不変性の制約が考慮されます。" #: ../../source/almdir/inputalm.rst:542 msgid "4" -msgstr "" +msgstr "4" #: ../../source/almdir/inputalm.rst msgid "" "In addition to ``ICONST = 2``, constraints for the Huang invariance will " "be imposed." -msgstr "" +msgstr "``ICONST = 2`` に加えて、Huang 不変性の制約が課されます。" #: ../../source/almdir/inputalm.rst:548 msgid "See :ref:`this page` for the numerical formulae." -msgstr "" +msgstr "数値的な式については :ref:`this page` を参照してください。" #: ../../source/almdir/inputalm.rst:554 msgid "PERIODIC_IMAGE_CONV-tag = 0 | 1" -msgstr "" +msgstr "PERIODIC_IMAGE_CONV タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:557 msgid "" "Impose the constraints on IFCs (acoustic sum rule) in the considering " "supercell." -msgstr "" +msgstr "対象のスーパーセルにおいて原子間力定数に制約 (音響和則) を課します。" #: ../../source/almdir/inputalm.rst msgid "Consider the periodic images when generating the constraints." -msgstr "" +msgstr "制約を生成する際に周期像を考慮します。" #: ../../source/almdir/inputalm.rst msgid "The resultant IFCs simultaneously satisfy the permutation symmetry, ASR," -msgstr "" +msgstr "得られる原子間力定数は、置換対称性、音響和則 (ASR)、" #: ../../source/almdir/inputalm.rst msgid "and the space group symmetry in the infinite space." -msgstr "" +msgstr "および無限空間における空間群対称性を同時に満たします。" #: ../../source/almdir/inputalm.rst msgid "" "For more details, please see Appendix D of the `original paper " "`_." -msgstr "" +msgstr "詳細については、`original paper `_ の付録 D を参照してください。" #: ../../source/almdir/inputalm.rst msgid "" "(Note that we use the term \"mirror image\" instead of \"periodic image\"" " in the paper.)" -msgstr "" +msgstr "(論文中では \"periodic image\" の代わりに \"mirror image\" という用語を使用していることに注意してください。)" #: ../../source/almdir/inputalm.rst:573 msgid "" "ROTAXIS-tag : Rotation axis used to estimate constraints for rotational " "invariance. This entry is necessary when ``ICONST = 2, 3, 4``." -msgstr "" +msgstr "ROTAXIS タグ: 回転不変性の制約を推定するために使用する回転軸。このエントリーは ``ICONST = 2, 3, 4`` のときに必要です。" #: ../../source/almdir/inputalm.rst:577 msgid "" @@ -1188,11 +1188,11 @@ msgid "" ":math:`x`\\ -axis, one should give ``ROTAXIS = x``. If one needs " "additional constraints for the rotation around the :math:`y`\\ -axis, " "``ROTAXIS`` should be ``ROTAXIS = xy``." -msgstr "" +msgstr ":math:`x`\\ 軸まわりの回転不変性を考慮したい場合は、``ROTAXIS = x`` を与えます。:math:`y`\\ 軸まわりの回転に対する追加の制約が必要な場合は、``ROTAXIS`` を ``ROTAXIS = xy`` とします。" #: ../../source/almdir/inputalm.rst:583 msgid "FC2FIX-tag : File to which the harmonic terms are fixed upon training" -msgstr "" +msgstr "FC2FIX タグ: 学習時に調和項を固定するファイル" #: ../../source/almdir/inputalm.rst:587 msgid "" @@ -1201,50 +1201,50 @@ msgid "" "optimizing cubic and higher-order terms without changing the harmonic " "terms. Please make sure that the number of harmonic terms in the new " "computational condition is the same as that in the ``FC2FIX`` file." -msgstr "" +msgstr "``FC2FIX`` タグが与えられると、調和力定数は ``FC2FIX`` ファイルに保存された値に固定されます。これは、調和項を変更せずに3次および高次の項を最適化するのに便利な場合があります。新しい計算条件における調和項の数が ``FC2FIX`` ファイル内のものと同じであることを確認してください。" #: ../../source/almdir/inputalm.rst:591 msgid "" "``FC2XML`` is a deprecated alias of ``FC2FIX`` kept for backward " "compatibility. It will be removed in a future release, so please use " "``FC2FIX`` instead." -msgstr "" +msgstr "``FC2XML`` は後方互換性のために残されている ``FC2FIX`` の非推奨のエイリアスです。将来のリリースで削除される予定なので、代わりに ``FC2FIX`` を使用してください。" #: ../../source/almdir/inputalm.rst:595 msgid "" "The ``FCSYM_BASIS`` option must be the same as the one used when creating" " the reference harmonic force constant file (``FC2FIX``). The code raises" " an error when they are inconsistent." -msgstr "" +msgstr "``FCSYM_BASIS`` オプションは、参照する調和力定数ファイル (``FC2FIX``) を作成したときに使用したものと同じでなければなりません。これらが矛盾する場合、コードはエラーを発生させます。" #: ../../source/almdir/inputalm.rst:601 msgid "FC3FIX-tag : File to which the cubic terms are fixed upon training" -msgstr "" +msgstr "FC3FIX タグ: 学習時に3次項を固定するファイル" #: ../../source/almdir/inputalm.rst:605 msgid "" "Same as the ``FC2FIX``-tag, but ``FC3FIX`` is used to fix cubic force " "constants. (``FC3XML`` is a deprecated alias of ``FC3FIX``.)" -msgstr "" +msgstr "``FC2FIX`` タグと同じですが、``FC3FIX`` は3次力定数を固定するために使用されます。(``FC3XML`` は ``FC3FIX`` の非推奨のエイリアスです。)" #: ../../source/almdir/inputalm.rst:609 msgid "" "The ``FCSYM_BASIS`` option must be the same as the one used when creating" " the reference cubic force constant file (``FC3FIX``). The code raises an" " error when they are inconsistent." -msgstr "" +msgstr "``FCSYM_BASIS`` オプションは、参照する3次力定数ファイル (``FC3FIX``) を作成したときに使用したものと同じでなければなりません。これらが矛盾する場合、コードはエラーを発生させます。" #: ../../source/almdir/inputalm.rst:616 msgid "SPARSE-tag = 0 | 1" -msgstr "" +msgstr "SPARSE タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:619 ../../source/almdir/inputalm.rst:674 msgid "Use a direct solver (SVD or QRD) to estimate force constants" -msgstr "" +msgstr "直接ソルバー (SVD または QRD) を使用して力定数を推定します" #: ../../source/almdir/inputalm.rst:620 msgid "Use a sparse solver to estimate force constants" -msgstr "" +msgstr "疎ソルバーを使用して力定数を推定します" #: ../../source/almdir/inputalm.rst:625 msgid "" @@ -1254,7 +1254,7 @@ msgid "" "such matrices, a sparse solver is expected to be more efficient than SVD " "or QRD in terms of both memory usage and computational time. Effective " "when ``LMODEL = ols``." -msgstr "" +msgstr "大きな系の力定数を計算し、平衡位置からわずかな原子のみを変位させて学習データセットを生成する場合、得られるセンシング行列は大きいが疎になります。そのような行列に対しては、疎ソルバーはメモリ使用量と計算時間の両面で SVD や QRD よりも効率的であると期待されます。``LMODEL = ols`` のときに有効です。" #: ../../source/almdir/inputalm.rst:627 msgid "" @@ -1264,7 +1264,7 @@ msgid "" "(``SPARSE = 0``) are usually faster, and the sparse factorization can " "even use more memory because of fill-in. When the sensing matrix is dense" " but large, consider :ref:`USE_CHOLESKY ` instead." -msgstr "" +msgstr "**使用する場面:** センシング行列が本当に疎である (構成ごとにごくわずかな原子しか変位しない) 大きな系には ``SPARSE = 1`` を選ぶとよいです。小さい問題や密な問題では、デフォルトの直接ソルバー (``SPARSE = 0``) の方が通常は高速であり、疎分解はフィルイン (fill-in) のためにかえって多くのメモリを使うことがあります。センシング行列が密だが大きい場合は、代わりに :ref:`USE_CHOLESKY ` を検討してください。" #: ../../source/almdir/inputalm.rst:631 msgid "" @@ -1283,15 +1283,15 @@ msgid "" "multithreaded **SuiteSparseQR** fallback; otherwise Eigen's serial " "``SparseLU`` and ``SparseQR`` fallbacks are used. See :ref:`Optional " "linear-algebra backends ` on the installation page." -msgstr "" +msgstr "疎な経路には2つの異なるソルバールートがあります。代数的制約 (``ICONST >= 10``; デフォルトは ``ICONST = 11``) の場合、簡約された疎な最小二乗問題は以下で選択する ``SPARSESOLVER`` によって解かれます。制約が数値的に課される場合 (``ICONST = 1, 2, 3, 4``)、疎な経路は代わりに対称不定 (symmetric-indefinite) の KKT 系を組み立てます。統合された制約行列は、まずランク明示 (rank-revealing) QR によって行フルランクに簡約されます (これは必須です: ランク落ちした制約行列は KKT を特異にし、フィッティングされた原子間力定数が音響和則 / 回転不変性を満たさなくなります)。続いて KKT ソルバーはビルドに応じて選ばれます: Intel MKL **PARDISO** (``-DUSE_MKL_BACKEND=yes``) または Apple **Accelerate** (``-DUSE_ACCEL_BACKEND=yes``) は対称不定の ``LDLT`` を使用します。**SuiteSparse** (``-DUSE_SUITESPARSE_BACKEND=yes``) はマルチスレッドの **SuiteSparseQR** フォールバックを追加します。それ以外の場合は Eigen の逐次 ``SparseLU`` および ``SparseQR`` フォールバックが使用されます。インストールページの :ref:`Optional linear-algebra backends ` を参照してください。" #: ../../source/almdir/inputalm.rst:651 msgid "SPARSESOLVER-tag : Type of the sparse solver to use" -msgstr "" +msgstr "SPARSESOLVER タグ: 使用する疎ソルバーの種類" #: ../../source/almdir/inputalm.rst:653 msgid "SimplicialLDLT" -msgstr "" +msgstr "SimplicialLDLT" #: ../../source/almdir/inputalm.rst:655 msgid "" @@ -1307,7 +1307,7 @@ msgid "" "factorization fails or the matrix is poorly conditioned, and the " "iterative solvers when even the sparse factorization is too large to " "store." -msgstr "" +msgstr "制約なし、または代数的に制約された疎な OLS フィッティング (``LMODEL = ols``、``SPARSE = 1``、``ICONST >= 10``) に使用される疎ソルバーを選択します。利用可能なオプションは、`SimplicialLDLT` (正規行列に対する疎なコレスキー分解、直接法)、`SparseQR` (直接的な疎 QR)、および反復的な Krylov ソルバー `ConjugateGradient`、`LeastSquaresConjugateGradient`、`BiCGSTAB` です。反復ソルバーを選択した場合、停止判定基準は ``CONV_TOL`` および ``MAXITER`` タグで制御されます。目安として、条件の良い問題には `SimplicialLDLT` (デフォルト) を、直接分解が失敗する場合や行列の条件が悪い場合には `SparseQR` を、疎分解さえ大きすぎて保存できない場合には反復ソルバーを使用してください。" #: ../../source/almdir/inputalm.rst:657 #, python-brace-format @@ -1322,7 +1322,7 @@ msgid "" "matrix :math:`A^{\\mathsf T}A` (a faster alternative to `SimplicialLDLT` " "for well-conditioned problems). Selecting either of these without " "building the SuiteSparse backend stops with an error." -msgstr "" +msgstr "ALM を SuiteSparse バックエンド付きでビルドした場合 (``-DUSE_SUITESPARSE_BACKEND=yes``; :ref:`Optional linear-algebra backends ` を参照)、2つの追加の高性能ソルバーが利用可能になります: `SuiteSparseQR` は、長方形のセンシング行列を直接分解するマルチスレッドのランク明示マルチフロンタル疎 QR です (大きい問題や条件の悪い問題に対する `SparseQR` のより高速で並列な代替)。`CHOLMOD` は、正規行列 :math:`A^{\\mathsf T}A` に対するスーパーノード型の疎コレスキー分解です (条件の良い問題に対する `SimplicialLDLT` のより高速な代替)。SuiteSparse バックエンドをビルドせずにこれらのいずれかを選択すると、エラーで停止します。" #: ../../source/almdir/inputalm.rst:659 #, python-brace-format @@ -1347,7 +1347,7 @@ msgid "" "preconditioner may be insufficient and `MINRES` will report non-" "convergence -- in that case raise ``MAXITER`` / loosen ``CONV_TOL``, or " "use a direct LDLT backend on a reduced problem." -msgstr "" +msgstr "数値的に課される制約 (``ICONST = 1, 2, 3, 4``) の場合、``SPARSESOLVER`` のほとんどの値は KKT 直接ソルバーを **選択しません**。コードはまず実行ファイルにコンパイルされた KKT バックエンド (MKL/PARDISO または Apple/Accelerate の LDLT) を試し、次に SuiteSparse バックエンドが有効であれば SuiteSparseQR を、続いて Eigen の組み込み疎フォールバックを試します。`MINRES` は特別な例外 (実験的) です: ``SPARSESOLVER = MINRES`` を選択すると、この KKT 経路に対して反復ソルバーが選ばれます。これは直接ソルバーが使用する密な因子を一切形成しないため、制約行列が密な行を持つ (``ICONST = 2, 3`` の回転不変性制約) ために直接 KKT 分解がメモリを使い果たす場合に、メモリ的に実行可能な選択肢となり得ます。これはブロック対角の SPD 前処理 (:math:`A^{\\mathsf T}A` に対する Jacobi に密な制約のシューア補元を加えたもの) で前処理されます。``CONV_TOL`` と ``MAXITER`` が停止判定基準を制御します。求解後、*真の* KKT 残差と ``\\|C x - d\\|`` を確認し、和則を満たさない解を返す代わりに、それらが満たされない場合は **中断** します。スケーリングの悪い、あるいは極端に条件の悪い KKT 系では、単純なブロック対角前処理では不十分なことがあり、`MINRES` は収束しないと報告します。その場合は ``MAXITER`` を上げる / ``CONV_TOL`` を緩める、または簡約した問題に対して直接 LDLT バックエンドを使用してください。" #: ../../source/almdir/inputalm.rst:661 #, python-brace-format @@ -1356,21 +1356,21 @@ msgid "" "code forms :math:`A^{\\mathsf T}A` directly and uses a sparse Cholesky " "factorization (`CHOLMOD` when the SuiteSparse backend is available, " "otherwise `SimplicialLDLT`)." -msgstr "" +msgstr "``SPARSESOLVER`` は ``USE_CHOLESKY = 1`` では無視されます。そのモードでは、コードは :math:`A^{\\mathsf T}A` を直接形成し、疎なコレスキー分解 (SuiteSparse バックエンドが利用可能な場合は `CHOLMOD`、それ以外は `SimplicialLDLT`) を使用します。" #: ../../source/almdir/inputalm.rst:665 msgid "" "Eigen documentation page: `Solving Sparse Linear Systems " "`__" -msgstr "" +msgstr "Eigen のドキュメントページ: `Solving Sparse Linear Systems `__" #: ../../source/almdir/inputalm.rst:671 msgid "USE_CHOLESKY-tag = 0 | 1" -msgstr "" +msgstr "USE_CHOLESKY タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:675 msgid "Solve the normal equations by Cholesky decomposition" -msgstr "" +msgstr "正規方程式をコレスキー分解で解きます" #: ../../source/almdir/inputalm.rst:680 msgid "" @@ -1387,7 +1387,7 @@ msgid "" "matrix is ill-conditioned. Keep the default ``USE_CHOLESKY = 0`` " "(SVD/QRD) when robustness matters or the fit is close to rank-deficient. " "Effective when ``LMODEL = ols``." -msgstr "" +msgstr "``USE_CHOLESKY = 1`` の場合、通常の最小二乗フィッティングは、正規方程式 :math:`A^{\\mathsf{T}} A\\,\\boldsymbol{\\Phi} = A^{\\mathsf{T}} \\boldsymbol{b}` を形成し、:math:`A^{\\mathsf{T}} A` をコレスキー分解 (密な ``LLT``、または ``SPARSE = 1`` のときは疎な ``SimplicialLDLT``) で分解することによって得られます。これは通常、デフォルトの SVD/QRD 直接ソルバーよりも約2倍高速で、著しく少ないメモリしか使用しません。そのため、大きく **条件の良い** 優決定フィッティング (列よりもはるかに多くの行) に魅力的です。トレードオフは精度です: :math:`A^{\\mathsf{T}} A` を形成すると :math:`A` の条件数が2乗になるため、センシング行列の条件が悪い場合は解の精度が劣化します。頑健性が重要な場合やフィッティングがランク落ちに近い場合は、デフォルトの ``USE_CHOLESKY = 0`` (SVD/QRD) のままにしてください。``LMODEL = ols`` のときに有効です。" #: ../../source/almdir/inputalm.rst:693 msgid "" @@ -1395,17 +1395,17 @@ msgid "" "constraints ``ICONST = 1, 2, 3``. When constraints are required, impose " "them algebraically with ``ICONST = 11`` instead; otherwise the code stops" " with an error." -msgstr "" +msgstr "``USE_CHOLESKY = 1`` は数値的に課される制約 ``ICONST = 1, 2, 3`` と組み合わせることはできません。制約が必要な場合は、代わりに ``ICONST = 11`` で代数的に課してください。そうでない場合、コードはエラーで停止します。" #: ../../source/almdir/inputalm.rst:701 msgid "" "CHUNKSIZE-tag : Number of configurations processed per pass when building" " :math:`A^{\\mathsf{T}} A`" -msgstr "" +msgstr "CHUNKSIZE タグ: :math:`A^{\\mathsf{T}} A` を構築する際に1パスあたりに処理する構成の数" #: ../../source/almdir/inputalm.rst:703 msgid "100" -msgstr "" +msgstr "100" #: ../../source/almdir/inputalm.rst:705 msgid "" @@ -1424,29 +1424,29 @@ msgid "" " smaller than :math:`A^{\\mathsf{T}} A` gives no further savings, since " ":math:`A^{\\mathsf{T}} A` sets the memory floor. The default (100) is a " "reasonable balance; reduce it if the chunk block does not fit in memory." -msgstr "" +msgstr "``USE_CHOLESKY = 1`` のときのみ関係します。完全な密センシング行列 :math:`A` (サイズ :math:`N_{\\mathrm{rows}} \\times N_{\\mathrm{cols}}`) を一度に形成する代わりに、正規方程式の行列 :math:`A^{\\mathsf{T}} A` は ``CHUNKSIZE`` 個の学習構成のチャンク単位で累積されます: 各チャンクについて :math:`A` の小さなブロックのみを構築し、:math:`A^{\\mathsf{T}} A` に加算します。これにより、ピークメモリは完全な :math:`A` ではなく、おおよそ :math:`A^{\\mathsf{T}} A` 自体と1つのチャンクのブロック (``CHUNKSIZE`` :math:`\\times\\, N_{\\mathrm{cols}}` に比例) のうち大きい方に抑えられます。``CHUNKSIZE`` を小さくするとピークメモリは下がりますが、より小さく効率の悪い行列積でより多くのパスを使います。``CHUNKSIZE`` を大きくすると高速になりますが、より多くのメモリが必要です。1つのチャンクがすでに :math:`A^{\\mathsf{T}} A` より小さくなる点よりさらに小さくしても、:math:`A^{\\mathsf{T}} A` がメモリの下限を決めるため、それ以上の節約にはなりません。デフォルト (100) は妥当なバランスです。チャンクのブロックがメモリに収まらない場合は小さくしてください。" #: ../../source/almdir/inputalm.rst:723 msgid "MAXITER-tag : Number of maximum iterations in iterative algorithms" -msgstr "" +msgstr "MAXITER タグ: 反復アルゴリズムにおける最大反復回数" #: ../../source/almdir/inputalm.rst:725 msgid "10,000" -msgstr "" +msgstr "10,000" #: ../../source/almdir/inputalm.rst:727 msgid "" "Effective when an iterative solver is selected via ``SPARSESOLVER`` (when" " ``LMODEL = ols``) or when ``LMODEL = enet | adaptive-lasso``." -msgstr "" +msgstr "``SPARSESOLVER`` を通じて反復ソルバーが選択された場合 (``LMODEL = ols`` のとき)、または ``LMODEL = enet | adaptive-lasso`` のときに有効です。" #: ../../source/almdir/inputalm.rst:733 msgid "CONV_TOL-tag : Convergence criterion of iterative algorithms" -msgstr "" +msgstr "CONV_TOL タグ: 反復アルゴリズムの収束判定基準" #: ../../source/almdir/inputalm.rst:735 msgid "1.0e-8" -msgstr "" +msgstr "1.0e-8" #: ../../source/almdir/inputalm.rst:737 msgid "" @@ -1457,21 +1457,21 @@ msgid "" ":math:`\\sqrt{\\frac{1}{N}|\\boldsymbol{\\Phi}_{i} - " "\\boldsymbol{\\Phi}_{i-1}|_{2}^{2}} <` ``CONV_TOL`` is satisfied, where " ":math:`N` is the length of the vector :math:`\\boldsymbol{\\Phi}`." -msgstr "" +msgstr "``LMODEL = ols`` で ``SPARSESOLVER`` を通じて反復ソルバーが選択された場合、``CONV_TOL`` の値は `setTolerance()` を介して Eigen3 の関数に渡されます。``LMODEL = enet | adaptive-lasso`` の場合、L1 ソルバーの反復は、:math:`\\sqrt{\\frac{1}{N}|\\boldsymbol{\\Phi}_{i} - \\boldsymbol{\\Phi}_{i-1}|_{2}^{2}} <` ``CONV_TOL`` が満たされると :math:`i`\\ 回目の反復で停止します。ここで :math:`N` はベクトル :math:`\\boldsymbol{\\Phi}` の長さです。" #: ../../source/almdir/inputalm.rst:742 msgid "" "Eigen documentation page: `IterativeSolverBase " "`__" -msgstr "" +msgstr "Eigen のドキュメントページ: `IterativeSolverBase `__" #: ../../source/almdir/inputalm.rst:748 msgid "L1_RATIO-tag : The ratio of the L1 regularization term" -msgstr "" +msgstr "L1_RATIO タグ: L1 正則化項の比率" #: ../../source/almdir/inputalm.rst:750 msgid "1.0 (LASSO)" -msgstr "" +msgstr "1.0 (LASSO)" #: ../../source/almdir/inputalm.rst:752 #, python-brace-format @@ -1482,35 +1482,35 @@ msgid "" ":math:`|\\boldsymbol{\\Phi}|_{2}^{2}`]. Therefore, ``L1_RATIO = 1`` " "corresponds to LASSO. ``L1_RATIO`` must be ``0 < L1_ratio <= 1``. " "Effective when ``LMODEL = enet``. See also :ref:`here `." -msgstr "" +msgstr "``L1_RATIO`` は正則化項を ``L1_ALPHA`` :math:`\\times` [``L1_RATIO`` :math:`|\\boldsymbol{\\Phi}|_{1}` + :math:`\\frac{1}{2}` (1-``L1_RATIO``) :math:`|\\boldsymbol{\\Phi}|_{2}^{2}`] のように変えます。したがって、``L1_RATIO = 1`` は LASSO に対応します。``L1_RATIO`` は ``0 < L1_ratio <= 1`` でなければなりません。``LMODEL = enet`` のときに有効です。:ref:`here ` も参照してください。" #: ../../source/almdir/inputalm.rst:758 msgid "L1_SOLVER-tag = cd | fista | admm" -msgstr "" +msgstr "L1_SOLVER タグ = cd | fista | admm" #: ../../source/almdir/inputalm.rst:761 ../../source/almdir/inputalm.rst:766 msgid "cd" -msgstr "" +msgstr "cd" #: ../../source/almdir/inputalm.rst:761 msgid "Use the coordinate descent solver." -msgstr "" +msgstr "座標降下法 (coordinate descent) ソルバーを使用します。" #: ../../source/almdir/inputalm.rst:762 msgid "fista" -msgstr "" +msgstr "fista" #: ../../source/almdir/inputalm.rst:762 msgid "Use the fast iterative shrinkage-thresholding algorithm." -msgstr "" +msgstr "高速反復縮小閾値アルゴリズム (fast iterative shrinkage-thresholding algorithm) を使用します。" #: ../../source/almdir/inputalm.rst:763 msgid "admm" -msgstr "" +msgstr "admm" #: ../../source/almdir/inputalm.rst:763 msgid "Use the alternating direction method of multipliers (experimental)." -msgstr "" +msgstr "交互方向乗数法 (alternating direction method of multipliers) を使用します (実験的)。" #: ../../source/almdir/inputalm.rst:768 msgid "" @@ -1524,170 +1524,170 @@ msgid "" "problems. The ``admm`` solver is provided mainly for research and cross-" "checking; on warm-started alpha paths it is generally slower than ``cd`` " "and offers no advantage for the typical problem sizes here." -msgstr "" +msgstr "``LMODEL = enet | adaptive-lasso`` のときに使用される反復ソルバーを選択します。3つのソルバーはいずれも同じ elastic net または adaptive LASSO の目的関数を対象としており、相互に置き換え可能です。``cd`` ソルバーは座標降下法です。これは交差検証の alpha パスに沿ってウォームスタートし、そのパスにおいて最速の選択肢であるため、推奨されるデフォルトです。``fista`` ソルバーは密な :math:`N \\times N` グラム行列の形成を回避し、大きな密 L1 正則化問題のメモリ使用量を削減できます。``admm`` ソルバーは主に研究と相互検証のために提供されています。ウォームスタートした alpha パスでは一般に ``cd`` より遅く、ここで扱う典型的な問題サイズでは利点がありません。" #: ../../source/almdir/inputalm.rst:782 msgid "L1_ALPHA-tag : The coefficient of the L1 regularization term" -msgstr "" +msgstr "L1_ALPHA タグ: L1 正則化項の係数" #: ../../source/almdir/inputalm.rst:784 msgid "0.0" -msgstr "" +msgstr "0.0" #: ../../source/almdir/inputalm.rst:786 msgid "" "This tag is used when ``LMODEL = enet | adaptive-lasso`` and ``CV = 0``. " "See also :ref:`here `." -msgstr "" +msgstr "このタグは ``LMODEL = enet | adaptive-lasso`` かつ ``CV = 0`` のときに使用されます。:ref:`here ` も参照してください。" #: ../../source/almdir/inputalm.rst:792 msgid "CV-tag : Cross-validation mode for elastic net" -msgstr "" +msgstr "CV タグ: elastic net の交差検証 (cross-validation) モード" #: ../../source/almdir/inputalm.rst msgid "Cross-validation mode is off." -msgstr "" +msgstr "交差検証モードはオフです。" #: ../../source/almdir/inputalm.rst msgid "The elastic net optimization is solved with the given ``L1_ALPHA`` value." -msgstr "" +msgstr "elastic net の最適化が与えられた ``L1_ALPHA`` 値で解かれます。" #: ../../source/almdir/inputalm.rst msgid "The force constants are written to ``PREFIX``.fcs and ``PREFIX``.xml." -msgstr "" +msgstr "力定数は ``PREFIX``.fcs および ``PREFIX``.xml に書き出されます。" #: ../../source/almdir/inputalm.rst:799 msgid ">= 2" -msgstr "" +msgstr ">= 2" #: ../../source/almdir/inputalm.rst msgid "``CV``-fold cross-validation is performed *automatically*." -msgstr "" +msgstr "``CV`` 分割交差検証が *自動的に* 実行されます。" #: ../../source/almdir/inputalm.rst msgid "" "``NDATA`` training datasets are divided into ``CV`` subsets, and ``CV`` " "different combinations of" -msgstr "" +msgstr "``NDATA`` 個の学習データセットが ``CV`` 個の部分集合に分割され、``CV`` 通りの異なる" #: ../../source/almdir/inputalm.rst msgid "" "training-validation datasets are created internally. For each " "combination, the elastic net" -msgstr "" +msgstr "学習-検証データセットの組み合わせが内部的に作成されます。各組み合わせについて、elastic net の" #: ../../source/almdir/inputalm.rst msgid "" "optimization is solved with the various ``L1_ALPHA`` values defined by " "the ``CV_MINALPHA``," -msgstr "" +msgstr "最適化がさまざまな ``L1_ALPHA`` 値で解かれます。これらの値は ``CV_MINALPHA``、" #: ../../source/almdir/inputalm.rst msgid "" "``CV_MAXALPHA``, and ``CV_NALPHA`` tags. The result of each cross-" "validation is stored in" -msgstr "" +msgstr "``CV_MAXALPHA``、``CV_NALPHA`` タグで定義されます。各交差検証の結果は" #: ../../source/almdir/inputalm.rst msgid "" "``PREFIX``.cvset[1, ..., ``CV``], and their average and deviation are " "stored in ``PREFIX``.cvscore." -msgstr "" +msgstr "``PREFIX``.cvset[1, ..., ``CV``] に保存され、それらの平均と偏差は ``PREFIX``.cvscore に保存されます。" #: ../../source/almdir/inputalm.rst:806 msgid "-1" -msgstr "" +msgstr "-1" #: ../../source/almdir/inputalm.rst msgid "The cross-validation is performed *manually*." -msgstr "" +msgstr "交差検証が *手動で* 実行されます。" #: ../../source/almdir/inputalm.rst msgid "" "The Taylor expansion potential is trained by using the training datasets " "in ``DFSET``, and" -msgstr "" +msgstr "テイラー展開ポテンシャルが ``DFSET`` 内の学習データセットを用いて学習され、" #: ../../source/almdir/inputalm.rst msgid "" "the validation score is calculated by using the data in ``DFSET_CV`` for " "various ``L1_ALPHA`` values" -msgstr "" +msgstr "検証スコアが ``DFSET_CV`` 内のデータを用いてさまざまな ``L1_ALPHA`` 値について計算されます。これらの値は" #: ../../source/almdir/inputalm.rst msgid "defined by the ``CV_MINALPHA``, ``CV_MAXALPHA``, and ``CV_NALPHA`` tags." -msgstr "" +msgstr "``CV_MINALPHA``、``CV_MAXALPHA``、``CV_NALPHA`` タグで定義されます。" #: ../../source/almdir/inputalm.rst msgid "" "After the calculation, the fitting and validation errors are stored in " "``PREFIX``.cvset." -msgstr "" +msgstr "計算後、フィッティング誤差と検証誤差が ``PREFIX``.cvset に保存されます。" #: ../../source/almdir/inputalm.rst msgid "" "This option may be convenient for a large-scale problem since multiple " "optimization tasks with" -msgstr "" +msgstr "このオプションは大規模な問題に便利な場合があります。なぜなら、異なる学習-検証データセットを用いた複数の最適化タスクを" #: ../../source/almdir/inputalm.rst msgid "different training-validation datasets can be done in parallel." -msgstr "" +msgstr "並列に実行できるからです。" #: ../../source/almdir/inputalm.rst:817 msgid "This tag is used when ``LMODEL = enet | adaptive-lasso``." -msgstr "" +msgstr "このタグは ``LMODEL = enet | adaptive-lasso`` のときに使用されます。" #: ../../source/almdir/inputalm.rst:824 msgid "" "DFSET_CV-tag : File name containing displacement-force datasets used for " "manual cross-validation" -msgstr "" +msgstr "DFSET_CV タグ: 手動の交差検証に使用する変位-力データセットを含むファイル名" #: ../../source/almdir/inputalm.rst:826 msgid "``DFSET_CV = DFSET``" -msgstr "" +msgstr "``DFSET_CV = DFSET``" #: ../../source/almdir/inputalm.rst:828 ../../source/almdir/inputalm.rst:838 #: ../../source/almdir/inputalm.rst:848 msgid "This tag is used when ``LMODEL = enet | adaptive-lasso`` and ``CV = -1``." -msgstr "" +msgstr "このタグは ``LMODEL = enet | adaptive-lasso`` かつ ``CV = -1`` のときに使用されます。" #: ../../source/almdir/inputalm.rst:834 msgid "NDATA_CV-tag : Number of displacement-force validation datasets" -msgstr "" +msgstr "NDATA_CV タグ: 変位-力の検証データセットの数" #: ../../source/almdir/inputalm.rst:844 msgid "" "NSTART_CV, NEND_CV-tags : Specifies the range of data to be used for " "validation" -msgstr "" +msgstr "NSTART_CV, NEND_CV タグ: 検証に使用するデータの範囲を指定します" #: ../../source/almdir/inputalm.rst:846 msgid "``NSTART_CV = 1``, ``NEND_CV = NDATA_CV``" -msgstr "" +msgstr "``NSTART_CV = 1``, ``NEND_CV = NDATA_CV``" #: ../../source/almdir/inputalm.rst:855 msgid "" "CV_MINALPHA, CV_MAXALPHA, CV_NALPHA-tags : Options to specify the " "``L1_ALPHA`` values used in cross-validation" -msgstr "" +msgstr "CV_MINALPHA, CV_MAXALPHA, CV_NALPHA タグ: 交差検証で使用する ``L1_ALPHA`` 値を指定するオプション" #: ../../source/almdir/inputalm.rst:857 msgid "``CV_MAXALPHA`` is set automatically" -msgstr "" +msgstr "``CV_MAXALPHA`` は自動的に設定されます" #: ../../source/almdir/inputalm.rst:859 msgid "``CV_MINALPHA = CV_MAXALPHA * 1.0e-6``" -msgstr "" +msgstr "``CV_MINALPHA = CV_MAXALPHA * 1.0e-6``" #: ../../source/almdir/inputalm.rst:861 msgid "``CV_NALPHA = 50``" -msgstr "" +msgstr "``CV_NALPHA = 50``" #: ../../source/almdir/inputalm.rst:862 msgid "Double, Double, Integer" -msgstr "" +msgstr "倍精度実数, 倍精度実数, 整数" #: ../../source/almdir/inputalm.rst:863 msgid "" @@ -1700,40 +1700,40 @@ msgid "" "``CV_MINALPHA``, you may need to use a smaller value of ``CV_MINALPHA``. " "This tag is used when ``LMODEL = enet | adaptive-lasso`` and the cross-" "validation mode is on (``CV > 0`` or ``CV = -1``)." -msgstr "" +msgstr "``CV_NALPHA`` 個の ``L1_ALPHA`` の値が、``CV_MINALPHA`` から ``CV_MAXALPHA`` まで対数スケールで生成されます。``CV_MAXALPHA`` がユーザーによって指定されない場合、コードは最大の ``L1_ALPHA`` がすべての係数をゼロにするように ``CV_MAXALPHA`` を自動的に設定します。``CV_MINALPHA`` のデフォルト値は ``CV_MAXALPHA * 1.0e-6`` であり、多くの場合これで妥当です。検証スコアの最小値が ``CV_MINALPHA`` で見つかった場合は、より小さい ``CV_MINALPHA`` の値を使用する必要があるかもしれません。このタグは ``LMODEL = enet | adaptive-lasso`` かつ交差検証モードがオン (``CV > 0`` または ``CV = -1``) のときに使用されます。" #: ../../source/almdir/inputalm.rst:869 msgid "STANDARDIZE-tag = 0 | 1" -msgstr "" +msgstr "STANDARDIZE タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:872 msgid "Do not standardize the sensing matrix" -msgstr "" +msgstr "センシング行列を標準化しません" #: ../../source/almdir/inputalm.rst msgid "" "Each column of the sensing matrix is standardized in such a way that its " "mean value" -msgstr "" +msgstr "センシング行列の各列が、その平均値が" #: ../../source/almdir/inputalm.rst msgid "becomes 0 and standard deviation becomes 1." -msgstr "" +msgstr "0、標準偏差が 1 になるように標準化されます。" #: ../../source/almdir/inputalm.rst:879 msgid "" "This option influences the optimal ``L1_ALPHA`` value. So, if you change " "the ``STANDARDIZE`` option, you have to rerun the cross-validation. " "Effective only when ``LMODEL = enet``." -msgstr "" +msgstr "このオプションは最適な ``L1_ALPHA`` 値に影響します。そのため、``STANDARDIZE`` オプションを変更した場合は、交差検証をやり直す必要があります。``LMODEL = enet`` のときのみ有効です。" #: ../../source/almdir/inputalm.rst:886 msgid "ENET_DNORM-tag : Normalization factor of atomic displacements" -msgstr "" +msgstr "ENET_DNORM タグ: 原子変位の正規化係数" #: ../../source/almdir/inputalm.rst:888 msgid "1.0" -msgstr "" +msgstr "1.0" #: ../../source/almdir/inputalm.rst:890 #, python-brace-format @@ -1745,89 +1745,89 @@ msgid "" "So, if you change the ``ENET_DNORM`` value, you will have to rerun the " "cross-validation. Effective only when ``LMODEL = enet`` and ``STANDARDIZE" " = 0``." -msgstr "" +msgstr "bohr 単位の原子変位の正規化係数 :math:`u_{0}` です。:math:`u_{0} (\\neq 1)` が与えられると、変位データはセンシング行列を構築する前に :math:`u_{i} \\rightarrow u_{i}/u_{0}` のようにスケーリングされます。このオプションは最適な ``L1_ALPHA`` 値に影響します。そのため、``ENET_DNORM`` の値を変更した場合は、交差検証をやり直す必要があります。``LMODEL = enet`` かつ ``STANDARDIZE = 0`` のときのみ有効です。" #: ../../source/almdir/inputalm.rst:898 msgid "SOLUTION_PATH-tag = 0 | 1" -msgstr "" +msgstr "SOLUTION_PATH タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:901 msgid "Do not save the solution path." -msgstr "" +msgstr "解パスを保存しません。" #: ../../source/almdir/inputalm.rst:902 msgid "" "Save the solution path of each cross-validation combination in " "``PREFIX``.solution_path." -msgstr "" +msgstr "各交差検証の組み合わせの解パスを ``PREFIX``.solution_path に保存します。" #: ../../source/almdir/inputalm.rst:907 msgid "" "Effective when ``LMODEL = enet | adaptive-lasso`` and the cross-" "validation mode is on." -msgstr "" +msgstr "``LMODEL = enet | adaptive-lasso`` かつ交差検証モードがオンのときに有効です。" #: ../../source/almdir/inputalm.rst:913 msgid "DEBIAS_OLS-tag = 0 | 1" -msgstr "" +msgstr "DEBIAS_OLS タグ = 0 | 1" #: ../../source/almdir/inputalm.rst:916 msgid "" "Save the solution of the L1-regularized problem to ``PREFIX``.fcs and " "``PREFIX``.xml." -msgstr "" +msgstr "L1 正則化問題の解を ``PREFIX``.fcs および ``PREFIX``.xml に保存します。" #: ../../source/almdir/inputalm.rst msgid "" "After the solution of the elastic net or adaptive LASSO optimization " "problem is obtained," -msgstr "" +msgstr "elastic net または adaptive LASSO の最適化問題の解が得られた後、" #: ../../source/almdir/inputalm.rst msgid "" "only non-zero coefficients are collected, and the ordinary least-squares " "fitting is" -msgstr "" +msgstr "非ゼロの係数のみが集められ、通常の最小二乗フィッティングが" #: ../../source/almdir/inputalm.rst msgid "" "solved again with the non-zero coefficients before saving the results to " "``PREFIX``.fcs and" -msgstr "" +msgstr "非ゼロの係数を用いて再度解かれてから、結果が ``PREFIX``.fcs および" #: ../../source/almdir/inputalm.rst msgid "" "``PREFIX``.xml. This might be useful to reduce the bias of the " "L1-regularized solution." -msgstr "" +msgstr "``PREFIX``.xml に保存されます。これは L1 正則化解のバイアスを低減するのに役立つ場合があります。" #: ../../source/almdir/inputalm.rst:925 msgid "Effective when ``LMODEL = enet | adaptive-lasso`` and ``CV = 0``." -msgstr "" +msgstr "``LMODEL = enet | adaptive-lasso`` かつ ``CV = 0`` のときに有効です。" #: ../../source/almdir/inputalm.rst:932 msgid "" "STOP_CRITERION-tag : The scan over ``L1_ALPHA`` stops when the cross-" "validation score keeps increasing in ``STOP_CRITERION`` consecutive steps" -msgstr "" +msgstr "STOP_CRITERION タグ: 交差検証スコアが ``STOP_CRITERION`` 回連続のステップで増加し続けると、``L1_ALPHA`` のスキャンが停止します" #: ../../source/almdir/inputalm.rst:934 msgid "5" -msgstr "" +msgstr "5" #: ../../source/almdir/inputalm.rst:936 msgid "" "Effective when ``LMODEL = enet | adaptive-lasso`` and the cross-" "validation mode is turned on (``CV > 0`` or ``CV = -1``)." -msgstr "" +msgstr "``LMODEL = enet | adaptive-lasso`` かつ交差検証モードがオン (``CV > 0`` または ``CV = -1``) のときに有効です。" #: ../../source/almdir/inputalm.rst:943 msgid "How to make a DFSET file" -msgstr "" +msgstr "DFSET ファイルの作り方" #: ../../source/almdir/inputalm.rst:948 msgid "Format of ``DFSET``" -msgstr "" +msgstr "``DFSET`` の書式" #: ../../source/almdir/inputalm.rst:950 msgid "" @@ -1835,7 +1835,7 @@ msgid "" "classical force-field) calculations have to be saved to a file, say " "*DFSET*. Then, the force constants are estimated by setting ``DFSET =`` " "*DFSET* and with ``MODE = optimize``." -msgstr "" +msgstr "第一原理 (または古典的な力場) 計算によって得られた変位-力データセットは、例えば *DFSET* というファイルに保存する必要があります。その後、``DFSET =`` *DFSET* を設定し、``MODE = optimize`` とすることで力定数が推定されます。" #: ../../source/almdir/inputalm.rst:953 msgid "" @@ -1843,11 +1843,10 @@ msgid "" "forces in Cartesian coordinate for at least ``NDATA`` structures " "(displacement patterns) in the following format (one line per atom, " "blocks separated by an optional comment line beginning with ``#``)::" -msgstr "" +msgstr "*DFSET* ファイルには、少なくとも ``NDATA`` 個の構造 (変位パターン) について、原子変位と対応する力を Cartesian 座標で次の書式で含める必要があります (原子1個につき1行、ブロックは ``#`` で始まる任意のコメント行で区切られます)::" #: ../../source/almdir/inputalm.rst:966 msgid "" "Here, ``NAT`` is the number of atoms in the supercell. The unit of " "displacements and forces must be **bohr** and **Ryd/bohr**, respectively." -msgstr "" - +msgstr "ここで、``NAT`` はスーパーセル内の原子数です。変位と力の単位は、それぞれ **bohr** と **Ryd/bohr** でなければなりません。" diff --git a/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po b/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po index de01eccd..64b87d31 100644 --- a/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po +++ b/docs/source/locale/ja/LC_MESSAGES/almdir/outputalm.po @@ -21,11 +21,11 @@ msgstr "" #: ../../source/almdir/outputalm.rst:2 msgid "ALM: Output files" -msgstr "" +msgstr "ALM: 出力ファイル" #: ../../source/almdir/outputalm.rst:4 msgid "``PREFIX``.pattern_HARMONIC, ``PREFIX``.pattern_ANHARM?" -msgstr "" +msgstr "``PREFIX``.pattern_HARMONIC, ``PREFIX``.pattern_ANHARM?" #: ../../source/almdir/outputalm.rst:6 msgid "" @@ -33,11 +33,11 @@ msgid "" "length of displacement is normalized to unity for each atom. Created when" " ``MODE = suggest``. Patterns for anharmonic force constants are printed " "only when ``NORDER > 1``." -msgstr "" +msgstr "これらのファイルにはデカルト座標での変位 (displacement) パターンが格納されます。変位の長さは各原子について 1 に規格化されています。``MODE = suggest`` のときに作成されます。非調和力定数 (anharmonic force constants) のパターンは ``NORDER > 1`` のときにのみ出力されます。" #: ../../source/almdir/outputalm.rst:11 msgid "``PREFIX``.fcs" -msgstr "" +msgstr "``PREFIX``.fcs" #: ../../source/almdir/outputalm.rst:13 msgid "" @@ -46,11 +46,11 @@ msgid "" "symmetry-related force constants are shown in the following section with " "the symmetry prefactor (:math:`\\pm 1`). Created when ``MODE = " "optimize``." -msgstr "" +msgstr "Rydberg 原子単位での調和 (harmonic) および非調和力定数。最初のセクションでは、対称性により簡約された力定数 (force constant) のみが出力されます。すべての対称性に関連する力定数は、続くセクションで対称性の前因子 (:math:`\\pm 1`) とともに示されます。``MODE = optimize`` のときに作成されます。" #: ../../source/almdir/outputalm.rst:19 msgid "``PREFIX``.xml" -msgstr "" +msgstr "``PREFIX``.xml" #: ../../source/almdir/outputalm.rst:21 msgid "" @@ -59,11 +59,11 @@ msgid "" " Created by default when ``MODE = optimize`` (controlled by " "``FCS_ALAMODE``). When ``LMODEL = enet | adaptive-lasso``, the file is " "created only when the cross-validation mode is off (``CV = 0``)." -msgstr "" +msgstr "フォノン (phonon) 計算を実行するために必要な情報を含む XML ファイル。このファイルは ``FCSFILE`` タグを用いて *anphon* で読み込むことができます。``MODE = optimize`` のときにデフォルトで作成されます (``FCS_ALAMODE`` で制御されます)。``LMODEL = enet | adaptive-lasso`` のときは、交差検証 (cross-validation) モードがオフ (``CV = 0``) のときにのみ作成されます。" #: ../../source/almdir/outputalm.rst:27 msgid "``PREFIX``.h5" -msgstr "" +msgstr "``PREFIX``.h5" #: ../../source/almdir/outputalm.rst:29 msgid "" @@ -72,11 +72,11 @@ msgid "" "Created by default when ``MODE = optimize``. When ``LMODEL = enet | " "adaptive-lasso``, the file is created only when the cross-validation mode" " is off (``CV = 0``)." -msgstr "" +msgstr "``PREFIX``.xml と同じ情報を HDF5 形式で含む HDF5 ファイル。これも ``FCSFILE`` タグを用いて *anphon* で読み込むことができます。``MODE = optimize`` のときにデフォルトで作成されます。``LMODEL = enet | adaptive-lasso`` のときは、交差検証モードがオフ (``CV = 0``) のときにのみ作成されます。" #: ../../source/almdir/outputalm.rst:34 msgid "``PREFIX``.FORCE_CONSTANT_3RD" -msgstr "" +msgstr "``PREFIX``.FORCE_CONSTANT_3RD" #: ../../source/almdir/outputalm.rst:36 msgid "" @@ -84,42 +84,42 @@ msgid "" "ShengBTE code. Created when ``MODE = optimize`` and ``FC3_SHENGBTE = 1``." " When ``LMODEL = enet | adaptive-lasso``, the file is created only when " "the cross-validation mode is off (``CV = 0``)." -msgstr "" +msgstr "ShengBTE コードの FORCE_CONSTANT_3RD 形式での 3 次の力定数。``MODE = optimize`` かつ ``FC3_SHENGBTE = 1`` のときに作成されます。``LMODEL = enet | adaptive-lasso`` のときは、交差検証モードがオフ (``CV = 0``) のときにのみ作成されます。" #: ../../source/almdir/outputalm.rst:40 msgid "``PREFIX``.FORCE_CONSTANT_4TH" -msgstr "" +msgstr "``PREFIX``.FORCE_CONSTANT_4TH" #: ../../source/almdir/outputalm.rst:42 msgid "" "Fourth-order force constants in the FORCE_CONSTANT_4TH format of the " "ShengBTE (FourPhonon) code. Created when ``MODE = optimize``, " "``FC4_SHENGBTE = 1``, and ``NORDER > 2``." -msgstr "" +msgstr "ShengBTE (FourPhonon) コードの FORCE_CONSTANT_4TH 形式での 4 次の力定数。``MODE = optimize``、``FC4_SHENGBTE = 1``、および ``NORDER > 2`` のときに作成されます。" #: ../../source/almdir/outputalm.rst:45 msgid "``PREFIX``.fc" -msgstr "" +msgstr "``PREFIX``.fc" #: ../../source/almdir/outputalm.rst:47 msgid "" "Second-order force constants in the Quantum ESPRESSO ``.fc`` format. " "Created when ``MODE = optimize`` and ``FC2_QEFC = 1``." -msgstr "" +msgstr "Quantum ESPRESSO の ``.fc`` 形式での 2 次の力定数。``MODE = optimize`` かつ ``FC2_QEFC = 1`` のときに作成されます。" #: ../../source/almdir/outputalm.rst:50 msgid "``PREFIX``.hessian" -msgstr "" +msgstr "``PREFIX``.hessian" #: ../../source/almdir/outputalm.rst:52 msgid "" "The entire Hessian matrix of the supercell. Created when ``MODE = " "optimize`` and ``HESSIAN = 1``." -msgstr "" +msgstr "スーパーセル (supercell) 全体のヘッセ行列 (Hessian matrix)。``MODE = optimize`` かつ ``HESSIAN = 1`` のときに作成されます。" #: ../../source/almdir/outputalm.rst:55 msgid "``PREFIX``.cvset" -msgstr "" +msgstr "``PREFIX``.cvset" #: ../../source/almdir/outputalm.rst:57 msgid "" @@ -127,27 +127,26 @@ msgid "" "performed with the *manually* given ``DFSET`` (training dataset) and " "``DFSET_CV`` (validation dataset). Created when the manual cross-" "validation mode is selected by setting ``CV = -1``." -msgstr "" +msgstr "このファイルには、*手動* で与えられた ``DFSET`` (訓練データセット) と ``DFSET_CV`` (検証データセット) を用いて実行された交差検証の訓練誤差と検証誤差が格納されます。``CV = -1`` を設定して手動交差検証モードを選択したときに作成されます。" #: ../../source/almdir/outputalm.rst:59 msgid "``PREFIX``.cvset[1, ..., ``CV``]" -msgstr "" +msgstr "``PREFIX``.cvset[1, ..., ``CV``]" #: ../../source/almdir/outputalm.rst:61 msgid "" "These files contain training and validation errors of cross-validation " "performed for ``CV`` subsets. Created when the automatic cross-validation" " mode is selected by setting ``CV > 1``." -msgstr "" +msgstr "これらのファイルには、``CV`` 個のサブセットについて実行された交差検証の訓練誤差と検証誤差が格納されます。``CV > 1`` を設定して自動交差検証モードを選択したときに作成されます。" #: ../../source/almdir/outputalm.rst:63 msgid "``PREFIX``.cvscore" -msgstr "" +msgstr "``PREFIX``.cvscore" #: ../../source/almdir/outputalm.rst:65 msgid "" "The mean value and standard deviation of the training and validation " "errors are reported. Created when the automatic cross-validation (``CV > " "1``) is finished." -msgstr "" - +msgstr "訓練誤差と検証誤差の平均値と標準偏差が報告されます。自動交差検証 (``CV > 1``) が完了したときに作成されます。" diff --git a/docs/source/locale/ja/LC_MESSAGES/anphon_root.po b/docs/source/locale/ja/LC_MESSAGES/anphon_root.po index 4ef5af68..91a840c0 100644 --- a/docs/source/locale/ja/LC_MESSAGES/anphon_root.po +++ b/docs/source/locale/ja/LC_MESSAGES/anphon_root.po @@ -21,5 +21,5 @@ msgstr "" #: ../../source/anphon_root.rst:2 msgid "ANPHON: Anharmonic phonon calculator" -msgstr "" +msgstr "ANPHON: 非調和フォノン計算プログラム (anharmonic phonon calculator)" diff --git a/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po b/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po index 9263bc3b..23dbcd50 100644 --- a/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po +++ b/docs/source/locale/ja/LC_MESSAGES/anphondir/formalism_anphon.po @@ -21,22 +21,22 @@ msgstr "" #: ../../source/anphondir/formalism_anphon.rst:2 msgid "ANPHON: Theoretical background" -msgstr "" +msgstr "ANPHON: 理論的背景" #: ../../source/anphondir/formalism_anphon.rst:8 msgid "Dynamical matrix" -msgstr "" +msgstr "動力学行列 (dynamical matrix)" #: ../../source/anphondir/formalism_anphon.rst:10 msgid "The dynamical matrix is given by" -msgstr "" +msgstr "動力学行列は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:12 msgid "" "D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = " "\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n" "\\sum_{\\ell^{\\prime}}\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]}," -msgstr "" +msgstr "D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = \\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n\\sum_{\\ell^{\\prime}}\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]}," #: ../../source/anphondir/formalism_anphon.rst:18 msgid "" @@ -50,14 +50,14 @@ msgid "" "of atomic polarization :math:`e_{\\mu}(\\kappa;\\boldsymbol{q}j)`. Let " ":math:`D(\\boldsymbol{q})` denote a matrix form of equation :eq:`dymat`, " "the eigenvalues may be written as" -msgstr "" +msgstr "ここで :math:`M_{\\kappa}` は原子 :math:`\\kappa` の原子質量です。動力学行列を対角化することで、各 :math:`\\boldsymbol{q}` 点について :math:`m` (:math:`=3N_{\\kappa}`) 個の固有値 :math:`\\omega_{\\boldsymbol{q}j}^{2}` (:math:`j = 1, 2, \\dots, m`) と対応する固有ベクトル :math:`\\boldsymbol{e}_{\\boldsymbol{q}j}` が得られます。ここで :math:`\\boldsymbol{e}_{\\boldsymbol{q}j}` は原子分極 :math:`e_{\\mu}(\\kappa;\\boldsymbol{q}j)` からなる列ベクトルです。:math:`D(\\boldsymbol{q})` を式 :eq:`dymat` の行列形式とすると、固有値は次のように書けます。" #: ../../source/anphondir/formalism_anphon.rst:23 msgid "" "\\omega_{\\boldsymbol{q}j}^{2} = " "(\\boldsymbol{e}_{\\boldsymbol{q}j}^{*})^{\\mathrm{T}} " "D(\\boldsymbol{q})\\boldsymbol{e}_{\\boldsymbol{q}j}." -msgstr "" +msgstr "\\omega_{\\boldsymbol{q}j}^{2} = (\\boldsymbol{e}_{\\boldsymbol{q}j}^{*})^{\\mathrm{T}} D(\\boldsymbol{q})\\boldsymbol{e}_{\\boldsymbol{q}j}." #: ../../source/anphondir/formalism_anphon.rst:28 msgid "" @@ -68,18 +68,18 @@ msgid "" "and :math:`W(\\boldsymbol{q}) = " "(\\boldsymbol{e}_{\\boldsymbol{q}1},\\dots,\\boldsymbol{e}_{\\boldsymbol{q}m})`," " respectively. Then, equation :eq:`omega2` can be denoted as" -msgstr "" +msgstr "次に、:math:`\\Lambda(\\boldsymbol{q}) = \\mathrm{diag} (\\omega_{\\boldsymbol{q}1}^{2},\\dots,\\omega_{\\boldsymbol{q}m}^{2})` および :math:`W(\\boldsymbol{q}) = (\\boldsymbol{e}_{\\boldsymbol{q}1},\\dots,\\boldsymbol{e}_{\\boldsymbol{q}m})` でそれぞれ定義される :math:`m\\times m` 行列 :math:`\\Lambda` と :math:`W` を導入します。すると、式 :eq:`omega2` は次のように表せます。" #: ../../source/anphondir/formalism_anphon.rst:33 #, python-brace-format msgid "" "\\Lambda(\\boldsymbol{q}) = " "W^{\\dagger}(\\boldsymbol{q})D(\\boldsymbol{q})W(\\boldsymbol{q})." -msgstr "" +msgstr "\\Lambda(\\boldsymbol{q}) = W^{\\dagger}(\\boldsymbol{q})D(\\boldsymbol{q})W(\\boldsymbol{q})." #: ../../source/anphondir/formalism_anphon.rst:39 msgid "Non-analytic correction" -msgstr "" +msgstr "非解析補正 (non-analytic correction)" #: ../../source/anphondir/formalism_anphon.rst:41 msgid "" @@ -89,14 +89,14 @@ msgid "" "implemented: the Parlinski's method [1]_ (``NONANALYTIC = 1``), the " "mixed-space approach [2]_ (``NONANALYTIC = 2``), and the Ewald summation" " method (``NONANALYTIC = 3``)." -msgstr "" +msgstr "ゾーン中心付近の LO\\-TO 分裂を捉える必要がある場合、動力学行列に対する長距離補正を考慮する必要があります。**anphon** コードでは、3 つの異なる手法が実装されています。Parlinski の方法 [1]_ (``NONANALYTIC = 1``)、混合空間アプローチ (mixed-space approach) [2]_ (``NONANALYTIC = 2``)、および Ewald 和 (Ewald summation) 法 (``NONANALYTIC = 3``) です。" #: ../../source/anphondir/formalism_anphon.rst:44 msgid "" "The first two methods are rather simple and add the non-analytic part of " "the dynamical matrix with different weighting factors. The non-analytic " "part of the dynamical matrix is defined as" -msgstr "" +msgstr "最初の 2 つの方法は比較的単純で、動力学行列の非解析部分を異なる重み係数で加えるものです。動力学行列の非解析部分は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:47 msgid "" @@ -104,7 +104,7 @@ msgid "" "\\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n" "\\frac{4\\pi e^{2}}{V} " "\\frac{(Z_{\\kappa}^{*}\\boldsymbol{q})_{\\mu}(Z_{\\kappa^{\\prime}}^{*}\\boldsymbol{q})_{\\nu}}{\\boldsymbol{q}\\cdot\\epsilon^{\\infty}\\boldsymbol{q}}," -msgstr "" +msgstr "D_{\\mu\\nu}^{\\mathrm{NA}}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = \\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n\\frac{4\\pi e^{2}}{V} \\frac{(Z_{\\kappa}^{*}\\boldsymbol{q})_{\\mu}(Z_{\\kappa^{\\prime}}^{*}\\boldsymbol{q})_{\\nu}}{\\boldsymbol{q}\\cdot\\epsilon^{\\infty}\\boldsymbol{q}}," #: ../../source/anphondir/formalism_anphon.rst:52 #, python-brace-format @@ -113,21 +113,21 @@ msgid "" ":math:`Z_{\\kappa}^{*}` is the Born effective charge tensor of atom " ":math:`\\kappa`, and :math:`\\epsilon^{\\infty}` is the electronic " "dielectric permittivity tensor, respectively." -msgstr "" +msgstr "ここで :math:`V` は基本セル (primitive cell) の体積、:math:`Z_{\\kappa}^{*}` は原子 :math:`\\kappa` の Born 有効電荷テンソル (Born effective charge tensor)、:math:`\\epsilon^{\\infty}` は電子誘電率テンソル (electronic dielectric permittivity tensor) です。" #: ../../source/anphondir/formalism_anphon.rst:56 msgid "Parlinski's approach (``NONANALYTIC = 1``)" -msgstr "" +msgstr "Parlinski のアプローチ (``NONANALYTIC = 1``)" #: ../../source/anphondir/formalism_anphon.rst:58 msgid "In the Parlinski's approach [1]_ , the total dynamical matrix is given by" -msgstr "" +msgstr "Parlinski のアプローチ [1]_ では、全動力学行列は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:60 msgid "" "D(\\boldsymbol{q}) + " "D^{\\textrm{NA}}(\\boldsymbol{q})\\exp{(-q^{2}/\\sigma^{2})}," -msgstr "" +msgstr "D(\\boldsymbol{q}) + D^{\\textrm{NA}}(\\boldsymbol{q})\\exp{(-q^{2}/\\sigma^{2})}," #: ../../source/anphondir/formalism_anphon.rst:64 #, python-brace-format @@ -139,21 +139,21 @@ msgid "" "while too small :math:`\\sigma` can yield a large oscillation of the LO " "phonon frequencies as going away from :math:`\\boldsymbol{q}=0`. So, an " "appropriate :math:`\\sigma` value needs to be chosen in an *ad hoc* way." -msgstr "" +msgstr "ここで :math:`\\sigma` は減衰係数 (``NA_SIGMA``) です。:math:`\\sigma` は、ブリルアンゾーン (Brillouin zone, BZ) 境界で非解析的寄与が無視できる程度になるよう慎重に選ぶ必要があります。:math:`\\sigma` が大きすぎると BZ 境界でフォノン分散が不連続になることがあり、小さすぎると :math:`\\boldsymbol{q}=0` から離れるにつれて LO フォノン振動数が大きく振動することがあります。したがって、適切な :math:`\\sigma` の値を *アドホック* に選ぶ必要があります。" #: ../../source/anphondir/formalism_anphon.rst:70 msgid "Mixed-space approach (``NONANALYTIC = 2``)" -msgstr "" +msgstr "混合空間アプローチ (``NONANALYTIC = 2``)" #: ../../source/anphondir/formalism_anphon.rst:72 msgid "In the mixed-space approach [2]_ , the total dynamical matrix is given by" -msgstr "" +msgstr "混合空間アプローチ [2]_ では、全動力学行列は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:74 msgid "" "D(\\boldsymbol{q}) + " "D^{\\textrm{NA}}(\\boldsymbol{q})\\frac{1}{N}\\sum_{\\ell^{\\prime}}\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]}." -msgstr "" +msgstr "D(\\boldsymbol{q}) + D^{\\textrm{NA}}(\\boldsymbol{q})\\frac{1}{N}\\sum_{\\ell^{\\prime}}\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]}." #: ../../source/anphondir/formalism_anphon.rst:78 #, python-brace-format @@ -165,11 +165,11 @@ msgid "" "dispersion curves. However, it can still yield a discontinuity in the " "phonon dispersion at BZ boundaries when the boundary point is " "incommensurate with the supercell size." -msgstr "" +msgstr "第 2 項は、:math:`\\Gamma` 点 (:math:`\\boldsymbol{q} = 0`) を除いて、スーパーセル (supercell) と整合する :math:`\\boldsymbol{q}` 点で消えます。このアプローチには調整可能なパラメータはありません。多くの場合、混合空間アプローチは妥当な分散曲線を与えます。しかし、境界点がスーパーセルのサイズと整合しない場合には、BZ 境界でフォノン分散に不連続が生じることがあります。" #: ../../source/anphondir/formalism_anphon.rst:84 msgid "Ewald method (``NONANALYTIC = 3``)" -msgstr "" +msgstr "Ewald 法 (``NONANALYTIC = 3``)" #: ../../source/anphondir/formalism_anphon.rst:86 msgid "" @@ -177,14 +177,14 @@ msgid "" "recommended in general. In this method, we first decompose the harmonic " "force constants computed in a supercell into the long\\-range dipole-" "dipole (DD) components and the short\\-range ones as follows" -msgstr "" +msgstr "Ewald 和の手法 [10]_ はより正確であり、そのため一般に推奨されます。この方法では、まずスーパーセルで計算された調和力定数 (harmonic force constants) を、長距離の双極子-双極子 (dipole-dipole, DD) 成分と短距離成分に次のように分解します。" #: ../../source/anphondir/formalism_anphon.rst:89 msgid "" "\\Phi_{\\mu\\nu}^{\\mathrm{SR}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})=" " \\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime}) - " "\\Phi_{\\mu\\nu}^{\\mathrm{DD}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})." -msgstr "" +msgstr "\\Phi_{\\mu\\nu}^{\\mathrm{SR}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})= \\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime}) - \\Phi_{\\mu\\nu}^{\\mathrm{DD}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})." #: ../../source/anphondir/formalism_anphon.rst:94 msgid "" @@ -192,14 +192,14 @@ msgid "" "equation :eq:`dymat` to obtain the short\\-range dynamical matrix " ":math:`D_{\\mu\\nu}^{\\mathrm{SR}}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})`." " Then, the total dynamical matrix is constructed as" -msgstr "" +msgstr "短距離成分が得られた後、それらを式 :eq:`dymat` に用いて短距離動力学行列 :math:`D_{\\mu\\nu}^{\\mathrm{SR}}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})` を求めます。次に、全動力学行列を次のように構成します。" #: ../../source/anphondir/formalism_anphon.rst:96 msgid "" "D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = " "D^{\\mathrm{SR}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) + " "D^{\\mathrm{DD}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})." -msgstr "" +msgstr "D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) = D^{\\mathrm{SR}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) + D^{\\mathrm{DD}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})." #: ../../source/anphondir/formalism_anphon.rst:100 msgid "" @@ -209,62 +209,62 @@ msgid "" ":math:`D^{\\mathrm{DD}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})`," " can be calculated from :math:`\\epsilon^{\\infty}` and " ":math:`Z_{\\kappa}^{*}` using the Ewald summation technique." -msgstr "" +msgstr "長距離項 :math:`\\Phi_{\\mu\\nu}^{\\mathrm{DD}}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})` および :math:`D^{\\mathrm{DD}}_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q})` は、Ewald 和の手法を用いて :math:`\\epsilon^{\\infty}` と :math:`Z_{\\kappa}^{*}` から計算できます。" #: ../../source/anphondir/formalism_anphon.rst:102 msgid "" "To include the non-analytic correction with ``NONANALYTIC > 0``, one also" " need to give ``BORNINFO``." -msgstr "" +msgstr "``NONANALYTIC > 0`` で非解析補正を含めるには、``BORNINFO`` も指定する必要があります。" #: ../../source/anphondir/formalism_anphon.rst:106 msgid "Group velocity" -msgstr "" +msgstr "群速度 (group velocity)" #: ../../source/anphondir/formalism_anphon.rst:108 #, python-brace-format msgid "The group velocity of phonon mode :math:`\\boldsymbol{q}j` is given by" -msgstr "" +msgstr "フォノンモード :math:`\\boldsymbol{q}j` の群速度は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:110 msgid "" "\\boldsymbol{v}_{\\boldsymbol{q}j} = \\frac{\\partial " "\\omega_{\\boldsymbol{q}j}}{\\partial \\boldsymbol{q}}." -msgstr "" +msgstr "\\boldsymbol{v}_{\\boldsymbol{q}j} = \\frac{\\partial \\omega_{\\boldsymbol{q}j}}{\\partial \\boldsymbol{q}}." #: ../../source/anphondir/formalism_anphon.rst:114 #, python-brace-format msgid "" "To evaluate the group velocity numerically, we employ a central " "difference where :math:`\\boldsymbol{v}` may approximately be given by" -msgstr "" +msgstr "群速度を数値的に評価するために、中心差分を用います。このとき :math:`\\boldsymbol{v}` は近似的に次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:117 msgid "" "\\boldsymbol{v}_{\\boldsymbol{q}j} \\approx " "\\frac{\\omega_{\\boldsymbol{q}+\\Delta\\boldsymbol{q}j} - " "\\omega_{\\boldsymbol{q}-\\Delta\\boldsymbol{q}j}}{2\\Delta\\boldsymbol{q}}." -msgstr "" +msgstr "\\boldsymbol{v}_{\\boldsymbol{q}j} \\approx \\frac{\\omega_{\\boldsymbol{q}+\\Delta\\boldsymbol{q}j} - \\omega_{\\boldsymbol{q}-\\Delta\\boldsymbol{q}j}}{2\\Delta\\boldsymbol{q}}." #: ../../source/anphondir/formalism_anphon.rst:121 msgid "" "If one needs to save the group velocities, please turn on the " "``PRINTVEL``-tag." -msgstr "" +msgstr "群速度を保存する必要がある場合は、``PRINTVEL`` タグを有効にしてください。" #: ../../source/anphondir/formalism_anphon.rst:125 msgid "Mode effective charge" -msgstr "" +msgstr "モード有効電荷 (mode effective charge)" #: ../../source/anphondir/formalism_anphon.rst:127 msgid "The mode effective charge is defined as" -msgstr "" +msgstr "モード有効電荷は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:129 msgid "" "Z^{*}_{j,\\alpha} = " "\\sum_{\\kappa\\beta}Z^{*}_{\\kappa,\\alpha\\beta}\\frac{e_{\\beta}(\\kappa;\\boldsymbol{0}j)}{\\sqrt{M_{\\kappa}}}" -msgstr "" +msgstr "Z^{*}_{j,\\alpha} = \\sum_{\\kappa\\beta}Z^{*}_{\\kappa,\\alpha\\beta}\\frac{e_{\\beta}(\\kappa;\\boldsymbol{0}j)}{\\sqrt{M_{\\kappa}}}" #: ../../source/anphondir/formalism_anphon.rst:133 #, python-brace-format @@ -272,11 +272,11 @@ msgid "" "where :math:`Z^{*}_{\\kappa,\\alpha\\beta}` is the atomic Born effective " "charge. To compute the mode effective charges of the zone-center modes, " "please set ``ZMODE = 1`` in the &analysis field and supply ``BORNINFO``." -msgstr "" +msgstr "ここで :math:`Z^{*}_{\\kappa,\\alpha\\beta}` は原子の Born 有効電荷です。ゾーン中心モードのモード有効電荷を計算するには、&analysis フィールドで ``ZMODE = 1`` を設定し、``BORNINFO`` を与えてください。" #: ../../source/anphondir/formalism_anphon.rst:137 msgid "Thermodynamics functions" -msgstr "" +msgstr "熱力学関数 (thermodynamics functions)" #: ../../source/anphondir/formalism_anphon.rst:139 msgid "" @@ -284,7 +284,7 @@ msgid "" "internal energy :math:`U`, the vibrational entropy :math:`S`, and the " "Helmholtz free energy :math:`F` of individual harmonic oscillator are " "given as follows:" -msgstr "" +msgstr "個々の調和振動子の定積比熱 :math:`C_{\\mathrm{v}}`、内部エネルギー :math:`U`、振動エントロピー :math:`S`、およびヘルムホルツ自由エネルギー :math:`F` は次のように与えられます。" #: ../../source/anphondir/formalism_anphon.rst:143 msgid "" @@ -306,20 +306,20 @@ msgid "" "\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2} + kT\\log{\\left( 1 - " "e^{-\\hbar\\omega_{\\boldsymbol{q}j}/kT}\\right)} \\right].\n" "\\end{align*}" -msgstr "" +msgstr "\\begin{align*}\n U &= \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j} \\hbar\\omega_{\\boldsymbol{q}j} \\left[\\frac{1}{e^{\\hbar\\omega_{\\boldsymbol{q}j}/kT} - 1} + \\frac{1}{2}\\right], \\\\\n C_{\\mathrm{v}} &= \\frac{k}{N_{q}}\\sum_{\\boldsymbol{q},j} \\left(\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2kT}\\right)^{2} \\mathrm{cosech}^{2}\\left(\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2kT}\\right),\\\\\n S &= \\frac{k}{N_{q}}\\sum_{\\boldsymbol{q},j} \\left[\\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{kT} \\frac{1}{e^{\\hbar\\omega_{\\boldsymbol{q}j}/kT} - 1}\n - \\log{\\left( 1 - e^{-\\hbar\\omega_{\\boldsymbol{q}j}/kT}\\right)}\\right], \\\\\n F &= \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\left[ \\frac{\\hbar\\omega_{\\boldsymbol{q}j}}{2} + kT\\log{\\left( 1 - e^{-\\hbar\\omega_{\\boldsymbol{q}j}/kT}\\right)} \\right].\n\\end{align*}" #: ../../source/anphondir/formalism_anphon.rst:154 msgid "" "Here, :math:`k` is the Boltzmann constant. These quantities are saved in " "the ``PREFIX``.thermo file." -msgstr "" +msgstr "ここで :math:`k` はボルツマン定数です。これらの量は ``PREFIX``.thermo ファイルに保存されます。" #: ../../source/anphondir/formalism_anphon.rst:156 msgid "" "When the self-consistent phonon mode (``MODE = SCPH``) is selected, the " "anharmonic free-energy defined by the following equation will be " "calculated and saved in the ``PREFIX``.scph_thermo file:" -msgstr "" +msgstr "自己無撞着フォノン (self-consistent phonon, SCPH) モード (``MODE = SCPH``) が選択された場合、次式で定義される非調和自由エネルギーが計算され、``PREFIX``.scph_thermo ファイルに保存されます。" #: ../../source/anphondir/formalism_anphon.rst:159 msgid "" @@ -334,21 +334,21 @@ msgid "" " \\times \\frac{\\hbar [1 + 2n_{\\boldsymbol{q}j} " "]}{2\\Omega_{\\boldsymbol{q}j}}.\n" "\\end{align*}" -msgstr "" +msgstr "\\begin{align*}\n F^{\\mathrm{SCP}} &= \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\left[ \\frac{\\hbar\\Omega_{\\boldsymbol{q}j}}{2} + kT\\log{\\left( 1 - e^{-\\hbar\\Omega_{\\boldsymbol{q}j}/kT}\\right)} \\right] \\\\\n & - \\frac{1}{4N_{q}}\\sum_{\\boldsymbol{q},j}\\left[ \\Omega_{\\boldsymbol{q}j}^{2} - (C_{\\boldsymbol{q}}^{\\dagger}\\Lambda_{\\boldsymbol{q}}^{(\\mathrm{HA})}C_{\\boldsymbol{q}})_{jj} \\right]\n \\times \\frac{\\hbar [1 + 2n_{\\boldsymbol{q}j} ]}{2\\Omega_{\\boldsymbol{q}j}}.\n\\end{align*}" #: ../../source/anphondir/formalism_anphon.rst:168 msgid "" "Details of the derivation of the above expression can be found in Ref. " "[7]_." -msgstr "" +msgstr "上記の式の導出の詳細は、文献 [7]_ に記載されています。" #: ../../source/anphondir/formalism_anphon.rst:172 msgid "Mean square displacement" -msgstr "" +msgstr "平均二乗変位 (mean square displacement)" #: ../../source/anphondir/formalism_anphon.rst:175 msgid "The displacement-displacement correlation function is given by" -msgstr "" +msgstr "変位-変位相関関数は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:177 msgid "" @@ -360,7 +360,7 @@ msgid "" "\\mathrm{Re}\\bigg[e_{\\mu}(\\kappa;\\boldsymbol{q}j)e_{\\nu}^{*}(\\kappa';\\boldsymbol{q}j)" " e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell')} \\bigg],\n" "\\end{align}" -msgstr "" +msgstr "\\begin{align}\n \\left< u_{\\mu}(0\\kappa)u_{\\nu}(\\ell'\\kappa') \\right> & = \\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa'}}N_{q}}\\sum_{\\boldsymbol{q}j}\n \\frac{\\hbar (2n_{\\boldsymbol{q}j}+1)}{2\\omega_{\\boldsymbol{q}j}}\n \\mathrm{Re}\\bigg[e_{\\mu}(\\kappa;\\boldsymbol{q}j)e_{\\nu}^{*}(\\kappa';\\boldsymbol{q}j) e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell')} \\bigg],\n\\end{align}" #: ../../source/anphondir/formalism_anphon.rst:186 msgid "" @@ -373,7 +373,7 @@ msgid "" "``SHIFT_UCORR`` tag. When ``PRINTMSD`` is turned on, the code print the " "mean square displacements, which are the diagonal components of the " "correlation function:" -msgstr "" +msgstr "ここで :math:`n_{\\boldsymbol{q}j} = 1/(e^{\\hbar\\omega_{\\boldsymbol{q}j}/kT}-1)` はボース・アインシュタイン分布関数です。``UCORR = 1`` のとき、コードは上記の相関関数を ``PREFIX``.ucorr に出力します。ベクトル :math:`\\boldsymbol{r}(\\ell')` は :math:`\\ell'` \\ 番目の単位胞 (unit cell) への格子並進ベクトルであり、``SHIFT_UCORR`` タグで指定できます。``PRINTMSD`` が有効な場合、コードは平均二乗変位を出力します。これは相関関数の対角成分です。" #: ../../source/anphondir/formalism_anphon.rst:189 msgid "" @@ -381,43 +381,43 @@ msgid "" "\\frac{\\hbar}{M_{\\kappa}N_{q}}\\sum_{\\boldsymbol{q},j}\\frac{1}{\\omega_{\\boldsymbol{q}j}}" " |e_{\\mu}(\\kappa;\\boldsymbol{q}j)|^{2}\n" "\\left(n_{\\boldsymbol{q}j}+\\frac{1}{2}\\right)." -msgstr "" +msgstr "\\left< u_{\\mu}^{2}(0\\kappa)\\right> = \\frac{\\hbar}{M_{\\kappa}N_{q}}\\sum_{\\boldsymbol{q},j}\\frac{1}{\\omega_{\\boldsymbol{q}j}} |e_{\\mu}(\\kappa;\\boldsymbol{q}j)|^{2}\n\\left(n_{\\boldsymbol{q}j}+\\frac{1}{2}\\right)." #: ../../source/anphondir/formalism_anphon.rst:196 msgid "Phonon DOS" -msgstr "" +msgstr "フォノン状態密度 (phonon DOS)" #: ../../source/anphondir/formalism_anphon.rst:198 msgid "" "When *KPMODE* = 2, the program *anphon* saves the (one) phonon density of" " states (DOS) to the file ``PREFIX``.dos. The one-phonon DOS is given by" -msgstr "" +msgstr "*KPMODE* = 2 のとき、プログラム *anphon* は (1) フォノン状態密度 (density of states, DOS) をファイル ``PREFIX``.dos に保存します。1 フォノン DOS は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:201 msgid "" "\\mathrm{DOS}(\\omega) = " "\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\delta(\\omega - " "\\omega_{\\boldsymbol{q}j})." -msgstr "" +msgstr "\\mathrm{DOS}(\\omega) = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}\\delta(\\omega - \\omega_{\\boldsymbol{q}j})." #: ../../source/anphondir/formalism_anphon.rst:205 msgid "" "If ``PDOS = 1`` is given, the program also prints the atom-projected " "phonon DOS which is given by" -msgstr "" +msgstr "``PDOS = 1`` が指定された場合、プログラムは原子射影フォノン DOS も出力します。これは次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:207 msgid "" "\\mathrm{PDOS}(\\kappa;\\omega) = " "\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}\\delta(\\omega" " - \\omega_{\\boldsymbol{q}j})." -msgstr "" +msgstr "\\mathrm{PDOS}(\\kappa;\\omega) = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q},j}|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}\\delta(\\omega - \\omega_{\\boldsymbol{q}j})." #: ../../source/anphondir/formalism_anphon.rst:211 msgid "" "In addition, ``TDOS``-tag is available to compute the two-phonon DOS " "defined by" -msgstr "" +msgstr "さらに、``TDOS`` タグを用いて、次式で定義される 2 フォノン DOS を計算できます。" #: ../../source/anphondir/formalism_anphon.rst:213 msgid "" @@ -425,7 +425,7 @@ msgid "" "\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, " "j_{2}}\n" "\\delta(\\omega\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}," -msgstr "" +msgstr "\\mathrm{DOS2}(\\omega;\\boldsymbol{q};\\pm) = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, j_{2}}\n\\delta(\\omega\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}," #: ../../source/anphondir/formalism_anphon.rst:218 #, python-brace-format @@ -435,11 +435,11 @@ msgid "" "respectively. Please note that the computation of the two-phonon DOS can " "be expensive especially when :math:`N_{q}` or :math:`N_{\\kappa}` is " "large." -msgstr "" +msgstr "ここで :math:`\\boldsymbol{G}` は逆格子ベクトルです。符号 :math:`\\pm` はそれぞれ吸収過程と放出過程に対応します。2 フォノン DOS の計算は、特に :math:`N_{q}` や :math:`N_{\\kappa}` が大きい場合に高コストになり得ることに注意してください。" #: ../../source/anphondir/formalism_anphon.rst:223 msgid "(Atomic) participation ratio" -msgstr "" +msgstr "(原子) 関与率 (participation ratio)" #: ../../source/anphondir/formalism_anphon.rst:225 #, python-brace-format @@ -447,11 +447,11 @@ msgid "" "Participation ratio (PR) and atomic participation ratio (APR) defined in " "the following may be useful to analyze the localized nature of the phonon" " mode :math:`\\boldsymbol{q}j`." -msgstr "" +msgstr "以下で定義される関与率 (participation ratio, PR) と原子関与率 (atomic participation ratio, APR) は、フォノンモード :math:`\\boldsymbol{q}j` の局在性を解析するのに有用です。" #: ../../source/anphondir/formalism_anphon.rst:227 msgid "Participation ratio (PR)" -msgstr "" +msgstr "関与率 (PR)" #: ../../source/anphondir/formalism_anphon.rst:229 msgid "" @@ -460,11 +460,11 @@ msgid "" " \\Bigg/\n" "N_{\\kappa} \\sum_{\\kappa}^{N_{\\kappa}} " "\\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{4}}{M_{\\kappa}^{2}}" -msgstr "" +msgstr "PR_{\\boldsymbol{q}j} = \\left(\\sum_{\\kappa}^{N_{\\kappa}} \\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}}{M_{\\kappa}}\\right)^{2} \\Bigg/\nN_{\\kappa} \\sum_{\\kappa}^{N_{\\kappa}} \\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{4}}{M_{\\kappa}^{2}}" #: ../../source/anphondir/formalism_anphon.rst:234 msgid "Atomic participation ratio (APR)" -msgstr "" +msgstr "原子関与率 (APR)" #: ../../source/anphondir/formalism_anphon.rst:236 msgid "" @@ -473,7 +473,7 @@ msgid "" "\\Bigg/ \\left( N_{\\kappa} \\sum_{\\kappa}^{N_{\\kappa}} " "\\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{4}}{M_{\\kappa}^{2}} " "\\right)^{1/2}" -msgstr "" +msgstr "APR_{\\boldsymbol{q}j,\\kappa} = \\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{2}}{M_{\\kappa}} \\Bigg/ \\left( N_{\\kappa} \\sum_{\\kappa}^{N_{\\kappa}} \\frac{|\\boldsymbol{e}(\\kappa;\\boldsymbol{q}j)|^{4}}{M_{\\kappa}^{2}} \\right)^{1/2}" #: ../../source/anphondir/formalism_anphon.rst:240 msgid "" @@ -483,11 +483,11 @@ msgid "" " \\sum_{\\kappa} (APR_{\\boldsymbol{q}j,\\kappa})^{2}`. To print the PR " "and APR, please set ``MODE = phonons`` and ``PRINTPR = 1`` in the " "``&analysis`` entry field." -msgstr "" +msgstr "拡がった固有モードでは PR 値は 1 のオーダーですが、局在した固有モードでは PR は :math:`1/N_{\\kappa}` のオーダーになります [3]_。APR は :math:`PR_{\\boldsymbol{q}j} = \\sum_{\\kappa} (APR_{\\boldsymbol{q}j,\\kappa})^{2}` を満たす PR の原子分解です。PR と APR を出力するには、``&analysis`` エントリフィールドで ``MODE = phonons`` および ``PRINTPR = 1`` を設定してください。" #: ../../source/anphondir/formalism_anphon.rst:243 msgid "Scattering phase space" -msgstr "" +msgstr "散乱位相空間 (scattering phase space)" #: ../../source/anphondir/formalism_anphon.rst:245 #, python-brace-format @@ -495,32 +495,32 @@ msgid "" "When *KPMODE* = 2 and ``SPS = 1``, the three-phonon scattering phase " "space :math:`P_{3}` is calculated and saved to the file ``PREFIX``.sps. " ":math:`P_{3}` is defined as" -msgstr "" +msgstr "*KPMODE* = 2 かつ ``SPS = 1`` のとき、3 フォノン散乱位相空間 :math:`P_{3}` が計算され、ファイル ``PREFIX``.sps に保存されます。:math:`P_{3}` は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:247 msgid "" "P_{3}(\\boldsymbol{q}j) = \\frac{1}{3m^{3}} " "(2P_{3}^{(+)}(\\boldsymbol{q}j) + P_{3}^{(-)}(\\boldsymbol{q}j))," -msgstr "" +msgstr "P_{3}(\\boldsymbol{q}j) = \\frac{1}{3m^{3}} (2P_{3}^{(+)}(\\boldsymbol{q}j) + P_{3}^{(-)}(\\boldsymbol{q}j))," #: ../../source/anphondir/formalism_anphon.rst:251 msgid "where :math:`m` is the number of phonon branches and" -msgstr "" +msgstr "ここで :math:`m` はフォノンの分枝の数で、" #: ../../source/anphondir/formalism_anphon.rst:253 msgid "" "P_{3}^{(\\pm)}(\\boldsymbol{q}j) = " "\\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, " "j_{2}}\\delta(\\omega_{\\boldsymbol{q}j}\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}." -msgstr "" +msgstr "P_{3}^{(\\pm)}(\\boldsymbol{q}j) = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, j_{2}}\\delta(\\omega_{\\boldsymbol{q}j}\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}." #: ../../source/anphondir/formalism_anphon.rst:257 msgid "*anphon* also print the total scattering phase space" -msgstr "" +msgstr "*anphon* は全散乱位相空間も出力します。" #: ../../source/anphondir/formalism_anphon.rst:259 msgid "P_{3} = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}j} P_{3}(\\boldsymbol{q}j)." -msgstr "" +msgstr "P_{3} = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}j} P_{3}(\\boldsymbol{q}j)." #: ../../source/anphondir/formalism_anphon.rst:263 #, python-brace-format @@ -528,7 +528,7 @@ msgid "" "When ``SPS = 2``, the three-phonon scattering phase space with the " "occupation factor :math:`W_{3}^{(\\pm)}` will be calculated and saved to " "the file ``PREFIX``.sps_Bose. :math:`W_{3}^{(\\pm)}` is defined as" -msgstr "" +msgstr "``SPS = 2`` のとき、占有因子 :math:`W_{3}^{(\\pm)}` を含む 3 フォノン散乱位相空間が計算され、ファイル ``PREFIX``.sps_Bose に保存されます。:math:`W_{3}^{(\\pm)}` は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:265 msgid "" @@ -542,7 +542,7 @@ msgid "" " \\end{array}\n" "\\right\\}\n" "\\delta(\\omega_{\\boldsymbol{q}j}\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}." -msgstr "" +msgstr "W_{3}^{(\\pm)}(\\boldsymbol{q}j) = \\frac{1}{N_{q}}{\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}, j_{1}, j_{2}}}\n\\left\\{\n \\begin{array}{c}\n n_{2} - n_{1} \\\\\n n_{1} + n_{2} + 1\n \\end{array}\n\\right\\}\n\\delta(\\omega_{\\boldsymbol{q}j}\\pm\\omega_{\\boldsymbol{q}_{1}j_{1}}-\\omega_{\\boldsymbol{q}_{2}j_{2}})\\delta_{\\boldsymbol{q}\\pm\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}+\\boldsymbol{G}}." #: ../../source/anphondir/formalism_anphon.rst:276 msgid "" @@ -554,32 +554,32 @@ msgid "" " ``PREFIX``.sps_Bose contains :math:`W_{3}^{(\\pm)}` for all phonon modes" " at various temperatures specified with ``TMIN``, ``TMAX``, and ``DT`` " "tags." -msgstr "" +msgstr "ここで :math:`n_{1}=n(\\omega_{\\boldsymbol{q}_{1}j_{1}})` および :math:`n_{2}=n(\\omega_{\\boldsymbol{q}_{2}j_{2}})` であり、:math:`n(\\omega) = \\frac{1}{e^{\\hbar\\omega/k_B T}-1}` はボース・アインシュタイン分布関数です。:math:`n(\\omega)` は温度依存性をもつため、:math:`W_{3}^{(\\pm)}` も温度依存性をもちます。ファイル ``PREFIX``.sps_Bose には、``TMIN``、``TMAX``、``DT`` タグで指定された種々の温度におけるすべてのフォノンモードの :math:`W_{3}^{(\\pm)}` が含まれます。" #: ../../source/anphondir/formalism_anphon.rst:279 msgid "Gr\\ |umulaut_u|\\ neisen parameter" -msgstr "" +msgstr "Gr\\ |umulaut_u|\\ neisen パラメータ" #: ../../source/anphondir/formalism_anphon.rst:281 msgid "" "The mode Gr\\ |umulaut_u|\\ neisen parameter, defined as " ":math:`\\gamma_{\\boldsymbol{q}j} = - \\frac{\\partial " "\\log{\\omega_{\\boldsymbol{q}j}}}{\\partial \\log{V}}`, is calculated by" -msgstr "" +msgstr "モード Gr\\ |umulaut_u|\\ neisen パラメータは :math:`\\gamma_{\\boldsymbol{q}j} = - \\frac{\\partial \\log{\\omega_{\\boldsymbol{q}j}}}{\\partial \\log{V}}` で定義され、次式で計算されます。" #: ../../source/anphondir/formalism_anphon.rst:284 msgid "" "\\gamma_{\\boldsymbol{q}j}= " "-\\frac{(\\boldsymbol{e}_{\\boldsymbol{q}j}^{*})^{\\mathrm{T}} \\delta " "D(\\boldsymbol{q})\\boldsymbol{e}_{\\boldsymbol{q}j}}{6\\omega_{\\boldsymbol{q}j}^{2}}," -msgstr "" +msgstr "\\gamma_{\\boldsymbol{q}j}= -\\frac{(\\boldsymbol{e}_{\\boldsymbol{q}j}^{*})^{\\mathrm{T}} \\delta D(\\boldsymbol{q})\\boldsymbol{e}_{\\boldsymbol{q}j}}{6\\omega_{\\boldsymbol{q}j}^{2}}," #: ../../source/anphondir/formalism_anphon.rst:288 #, python-brace-format msgid "" "where :math:`\\delta D(\\boldsymbol{q})` is a change in the dynamical " "matrix due to a volume change :math:`\\delta V`, which is given by" -msgstr "" +msgstr "ここで :math:`\\delta D(\\boldsymbol{q})` は体積変化 :math:`\\delta V` による動力学行列の変化であり、次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:291 msgid "" @@ -594,23 +594,23 @@ msgid "" "\\sum_{\\ell^{\\prime\\prime},\\kappa^{\\prime\\prime},\\lambda}\\Phi_{\\mu\\nu\\lambda}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime};\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})r_{\\lambda}(\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})." "\n" "\\end{align}" -msgstr "" +msgstr "\\begin{align}\n \\delta D_{\\mu\\nu}(\\kappa\\kappa^{\\prime};\\boldsymbol{q}) &= \\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}}}\n \\sum_{\\ell^{\\prime}}\\delta\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\\exp{\\left[i\\boldsymbol{q}\\cdot(\\boldsymbol{r}(\\ell^{\\prime})-\\boldsymbol{r}(\\ell))\\right]},\\\\\n \\delta\\Phi_{\\mu\\nu}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime})\n &= \\sum_{\\ell^{\\prime\\prime},\\kappa^{\\prime\\prime},\\lambda}\\Phi_{\\mu\\nu\\lambda}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime};\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})r_{\\lambda}(\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime}).\n\\end{align}" #: ../../source/anphondir/formalism_anphon.rst:301 msgid "" "Please set ``GRUNEISEN = 1`` and give an appropriate ``FCSFILE`` file " "containing cubic IFCs to print Gr\\ |umulaut_u|\\ neisen parameters." -msgstr "" +msgstr "Gr\\ |umulaut_u|\\ neisen パラメータを出力するには、``GRUNEISEN = 1`` を設定し、3 次の原子間力定数 (IFCs) を含む適切な ``FCSFILE`` ファイルを与えてください。" #: ../../source/anphondir/formalism_anphon.rst:305 msgid "Anharmonic self-energy" -msgstr "" +msgstr "非調和自己エネルギー (anharmonic self-energy)" #: ../../source/anphondir/formalism_anphon.rst:307 msgid "" "The anharmonic self-energy due to cubic anharmonicity to the lowest order" " is given by" -msgstr "" +msgstr "3 次の非調和性による非調和自己エネルギーは、最低次で次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:309 msgid "" @@ -624,14 +624,14 @@ msgid "" "\\omega_{2}}\n" "+ \\frac{n_{1}-n_{2}}{i\\omega_{m} - \\omega_{1} + \\omega_{2}} - " "\\frac{n_{1}-n_{2}}{i\\omega_{m} + \\omega_{1} - \\omega_{2}} \\right]," -msgstr "" +msgstr "\\Sigma_{\\boldsymbol{q}j}(i\\omega_m) &= \\frac{1}{2\\hbar^{2}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}}\\sum_{j_{1},j_{2}}\n|V^{(3)}_{-\\boldsymbol{q}j,\\boldsymbol{q}_{1}j_{1},\\boldsymbol{q}_{2}j_{2}}|^{2} \\notag \\\\\n& \\times \\left[ \\frac{n_{1}+n_{2} + 1}{i\\omega_{m} + \\omega_{1} + \\omega_{2}} - \\frac{n_{1}+n_{2} + 1}{i\\omega_{m} - \\omega_{1} - \\omega_{2}}\n+ \\frac{n_{1}-n_{2}}{i\\omega_{m} - \\omega_{1} + \\omega_{2}} - \\frac{n_{1}-n_{2}}{i\\omega_{m} + \\omega_{1} - \\omega_{2}} \\right]," #: ../../source/anphondir/formalism_anphon.rst:317 msgid "" "where :math:`i\\omega_{m}` is the Matsubara frequency. In equation " ":eq:`self3`, we simply denoted :math:`\\omega_{\\boldsymbol{q}_{i}j_{i}}`" " as :math:`\\omega_{i}`. The matrix element :math:`V^{(3)}` is given by" -msgstr "" +msgstr "ここで :math:`i\\omega_{m}` は松原振動数 (Matsubara frequency) です。式 :eq:`self3` では、:math:`\\omega_{\\boldsymbol{q}_{i}j_{i}}` を単に :math:`\\omega_{i}` と表記しました。行列要素 :math:`V^{(3)}` は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:319 msgid "" @@ -651,7 +651,7 @@ msgid "" "\n" "e_{\\mu}(\\kappa;\\boldsymbol{q}j)e_{\\nu}(\\kappa^{\\prime};\\boldsymbol{q}^{\\prime}j^{\\prime})e_{\\lambda}(\\kappa^{\\prime\\prime};\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime})" " \\; ," -msgstr "" +msgstr "V^{(3)}_{\\boldsymbol{q}j,\\boldsymbol{q}^{\\prime}j^{\\prime},\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime}}\n& = \\left( \\frac{\\hbar}{2N_{q}}\\right)^{\\frac{3}{2}}\n\\frac{1}{\\sqrt{\\omega_{\\boldsymbol{q}j}\\omega_{\\boldsymbol{q}^{\\prime}j^{\\prime}}\\omega_{\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime}}}}\n\\sum_{\\ell,\\ell^{\\prime},\\ell^{\\prime\\prime}}\n\\exp{\\left[\\mathrm{i}(\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell)+\\boldsymbol{q}^{\\prime}\\cdot\\boldsymbol{r}(\\ell^{\\prime})+\\boldsymbol{q}^{\\prime\\prime}\\cdot\\boldsymbol{r}(\\ell^{\\prime\\prime}))\\right]} \\notag \\\\\n& \\times \\sum_{\\kappa,\\kappa^{\\prime},\\kappa^{\\prime\\prime}} \\frac{1}{\\sqrt{M_{\\kappa}M_{\\kappa^{\\prime}}M_{\\kappa^{\\prime\\prime}}}}\n\\sum_{\\mu,\\nu,\\lambda}\n\\Phi_{\\mu\\nu\\lambda}(\\ell\\kappa;\\ell^{\\prime}\\kappa^{\\prime};\\ell^{\\prime\\prime}\\kappa^{\\prime\\prime})\ne_{\\mu}(\\kappa;\\boldsymbol{q}j)e_{\\nu}(\\kappa^{\\prime};\\boldsymbol{q}^{\\prime}j^{\\prime})e_{\\lambda}(\\kappa^{\\prime\\prime};\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime}) \\; ," #: ../../source/anphondir/formalism_anphon.rst:332 msgid "" @@ -663,7 +663,7 @@ msgid "" "imaginary part of the phonon self-energy, can be obtained by the analytic" " continuation to the real axis (:math:`i\\omega_{m}\\to \\omega + " "i0^{+}`) as" -msgstr "" +msgstr "これは、:math:`\\boldsymbol{q}+\\boldsymbol{q}^{\\prime}+\\boldsymbol{q}^{\\prime\\prime}` が :math:`\\boldsymbol{G}=n_{1}\\boldsymbol{b}_{1}+n_{2}\\boldsymbol{b}_{2}+n_{3}\\boldsymbol{b}_{3}` の整数倍でない限りゼロになります。フォノン線幅 :math:`\\Gamma_{\\boldsymbol{q}j}` は、フォノン自己エネルギーの虚部であり、実軸への解析接続 (:math:`i\\omega_{m}\\to \\omega + i0^{+}`) によって次のように得られます。" #: ../../source/anphondir/formalism_anphon.rst:335 msgid "" @@ -679,7 +679,7 @@ msgid "" " & \\left. \\hspace{12mm} - (n_{1}-n_{2})\\delta{(\\omega - \\omega_{1} +" " \\omega_{2})} + (n_{1}-n_{2})\\delta{(\\omega + \\omega_{1} - " "\\omega_{2})} \\right]." -msgstr "" +msgstr " \\Gamma^{\\mathrm{anh}}_{\\boldsymbol{q}j}(\\omega) &= \\frac{\\pi}{2\\hbar^{2}}\\sum_{\\boldsymbol{q}_{1},\\boldsymbol{q}_{2}}\\sum_{j_{1},j_{2}}\n |V^{(3)}_{-\\boldsymbol{q}j,\\boldsymbol{q}_{1}j_{1},\\boldsymbol{q}_{2}j_{2}}|^{2} \\notag \\\\\n & \\times \\left[ -(n_{1}+n_{2} + 1)\\delta{(\\omega + \\omega_{1} + \\omega_{2})} + (n_{1}+n_{2} + 1) \\delta{(\\omega - \\omega_{1} - \\omega_{2})} \\right. \\notag \\\\\n & \\left. \\hspace{12mm} - (n_{1}-n_{2})\\delta{(\\omega - \\omega_{1} + \\omega_{2})} + (n_{1}-n_{2})\\delta{(\\omega + \\omega_{1} - \\omega_{2})} \\right]." #: ../../source/anphondir/formalism_anphon.rst:343 #, python-brace-format @@ -690,18 +690,18 @@ msgid "" ":math:`(\\boldsymbol{q}j,\\boldsymbol{q}^{\\prime}j^{\\prime},\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime})`" " of :math:`V^{(3)}` to calculate. To disable the reduction, please set " "``TRISYM = 0``." -msgstr "" +msgstr "式 :eq:`selfmod` の計算は、熱伝導率 (thermal conductivity) 計算の中で最もコストのかかる部分です。そのため、計算する :math:`V^{(3)}` の三つ組 :math:`(\\boldsymbol{q}j,\\boldsymbol{q}^{\\prime}j^{\\prime},\\boldsymbol{q}^{\\prime\\prime}j^{\\prime\\prime})` の数を減らすために結晶対称性を利用します。この削減を無効にするには、``TRISYM = 0`` を設定してください。" #: ../../source/anphondir/formalism_anphon.rst:349 msgid "Isotope scattering" -msgstr "" +msgstr "同位体散乱 (isotope scattering)" #: ../../source/anphondir/formalism_anphon.rst:351 msgid "" "The effect of isotope scatterings can be considered by the mass " "perturbation approach proposed by S. Tamura [4]_ by the ``ISOTOPE``-tag. " "The corresponding phonon linewidth is given by" -msgstr "" +msgstr "同位体散乱の効果は、S. Tamura によって提案された質量摂動アプローチ [4]_ を用いて、``ISOTOPE`` タグによって考慮できます。対応するフォノン線幅は次式で与えられます。" #: ../../source/anphondir/formalism_anphon.rst:354 msgid "" @@ -710,18 +710,18 @@ msgid "" "\\omega_{\\boldsymbol{q}j}^{2}\\sum_{\\boldsymbol{q}_{1},j_{1}}\\delta(\\omega-\\omega_{\\boldsymbol{q}_{1}j_{1}})" "\n" "\\sum_{\\kappa}g_{2}(\\kappa)|\\boldsymbol{e}^{*}(\\kappa;\\boldsymbol{q}_{1}\\boldsymbol{j}_{1})\\cdot\\boldsymbol{e}(\\kappa;\\boldsymbol{q}\\boldsymbol{j})|^{2}," -msgstr "" +msgstr "\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{iso}}(\\omega)= \\frac{\\pi}{4N_{q}} \\omega_{\\boldsymbol{q}j}^{2}\\sum_{\\boldsymbol{q}_{1},j_{1}}\\delta(\\omega-\\omega_{\\boldsymbol{q}_{1}j_{1}})\n\\sum_{\\kappa}g_{2}(\\kappa)|\\boldsymbol{e}^{*}(\\kappa;\\boldsymbol{q}_{1}\\boldsymbol{j}_{1})\\cdot\\boldsymbol{e}(\\kappa;\\boldsymbol{q}\\boldsymbol{j})|^{2}," #: ../../source/anphondir/formalism_anphon.rst:359 #, python-brace-format msgid "where :math:`g_{2}` is a dimensionless factor given by" -msgstr "" +msgstr "ここで :math:`g_{2}` は次式で与えられる無次元の因子です。" #: ../../source/anphondir/formalism_anphon.rst:361 msgid "" "g_{2}(\\kappa)=\\sum_{i}f_{i}(\\kappa)\\left(1 - " "\\frac{m_{i}(\\kappa)}{M_{\\kappa}}\\right)^{2}." -msgstr "" +msgstr "g_{2}(\\kappa)=\\sum_{i}f_{i}(\\kappa)\\left(1 - \\frac{m_{i}(\\kappa)}{M_{\\kappa}}\\right)^{2}." #: ../../source/anphondir/formalism_anphon.rst:365 #, python-brace-format @@ -732,24 +732,24 @@ msgid "" "respectively. The :math:`g_{2}` values should be provided by the " "``ISOFACT``-tag. The average mass :math:`M_{\\kappa}` is substituted by " "the value specified in the ``MASS``-tag." -msgstr "" +msgstr "ここで :math:`f_{i}` は質量 :math:`m_i` をもつ元素の :math:`i`\\ 番目の同位体の存在比であり、:math:`M_{\\kappa}=\\sum_{i}f_{i}m_{i}(\\kappa)` は平均質量です。:math:`g_{2}` の値は ``ISOFACT`` タグで与える必要があります。平均質量 :math:`M_{\\kappa}` は ``MASS`` タグで指定された値で置き換えられます。" #: ../../source/anphondir/formalism_anphon.rst:373 msgid "Lattice thermal conductivity (Peierls term)" -msgstr "" +msgstr "格子熱伝導率 (lattice thermal conductivity) (Peierls 項)" #: ../../source/anphondir/formalism_anphon.rst:375 msgid "" "The lattice thermal conductivity tensor " ":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\nu}(T)` is estimated within the " "relaxation-time approximation as" -msgstr "" +msgstr "格子熱伝導率テンソル :math:`\\kappa_{\\mathrm{ph}}^{\\mu\\nu}(T)` は、緩和時間近似 (relaxation-time approximation) の枠組みで次のように見積もられます。" #: ../../source/anphondir/formalism_anphon.rst:377 msgid "" "\\kappa_{\\mathrm{ph}}^{\\mu\\nu}(T) = \\frac{1}{V N_{q}} " "\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}(T)v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\nu}\\tau_{\\boldsymbol{q}j}(T)," -msgstr "" +msgstr "\\kappa_{\\mathrm{ph}}^{\\mu\\nu}(T) = \\frac{1}{V N_{q}} \\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}(T)v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\nu}\\tau_{\\boldsymbol{q}j}(T)," #: ../../source/anphondir/formalism_anphon.rst:381 msgid "" @@ -757,18 +757,18 @@ msgid "" "\\hbar\\omega_{\\boldsymbol{q}j}\\partial n_{\\boldsymbol{q}j}/\\partial " "T`, and :math:`\\tau_{\\boldsymbol{q}j}(T)` is the phonon lifetime. The " "phonon lifetime is estimated using the Matthiessen's rule as" -msgstr "" +msgstr "ここで :math:`V` は単位胞の体積、:math:`c_{\\boldsymbol{q}j} = \\hbar\\omega_{\\boldsymbol{q}j}\\partial n_{\\boldsymbol{q}j}/\\partial T`、そして :math:`\\tau_{\\boldsymbol{q}j}(T)` はフォノン寿命です。フォノン寿命はマティーセンの規則 (Matthiessen's rule) を用いて次のように見積もられます。" #: ../../source/anphondir/formalism_anphon.rst:384 msgid "" "\\tau_{\\boldsymbol{q}j}^{-1}(T) = 2 " "(\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{anh}}(T) + " "\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{iso}})." -msgstr "" +msgstr "\\tau_{\\boldsymbol{q}j}^{-1}(T) = 2 (\\Gamma_{\\boldsymbol{q}j}^{\\mathrm{anh}}(T) + \\Gamma_{\\boldsymbol{q}j}^{\\mathrm{iso}})." #: ../../source/anphondir/formalism_anphon.rst:388 msgid "The lattice thermal conductivity is saved in the file ``PREFIX``.kl." -msgstr "" +msgstr "格子熱伝導率はファイル ``PREFIX``.kl に保存されます。" #: ../../source/anphondir/formalism_anphon.rst:390 msgid "" @@ -776,7 +776,7 @@ msgid "" ":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega)` can also be calculated" " by setting ``KAPPA_SPEC = 1`` in the ``&analysis`` field. " ":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega)` is defined as" -msgstr "" +msgstr "格子熱伝導率のスペクトル :math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega)` も、``&analysis`` フィールドで ``KAPPA_SPEC = 1`` を設定することで計算できます。:math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega)` は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:392 msgid "" @@ -784,7 +784,7 @@ msgid "" "N_{q}}\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\mu}\\tau_{\\boldsymbol{q}j}" " \\delta(\\omega-\\omega_{\\boldsymbol{q}j}).\n" "\n" -msgstr "" +msgstr "\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega) = \\frac{1}{\\Omega N_{q}}\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\mu}\\tau_{\\boldsymbol{q}j} \\delta(\\omega-\\omega_{\\boldsymbol{q}j}).\n\n" #: ../../source/anphondir/formalism_anphon.rst:395 msgid "" @@ -792,24 +792,24 @@ msgid "" "bulk thermal conductivity, namely " ":math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu} = \\int_{0}^{\\infty} " "\\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega) \\; \\mathrm{d}\\omega`." -msgstr "" +msgstr "この量を :math:`\\omega` について積分すると、バルクの熱伝導率、すなわち :math:`\\kappa_{\\mathrm{ph}}^{\\mu\\mu} = \\int_{0}^{\\infty} \\kappa_{\\mathrm{ph}}^{\\mu\\mu}(\\omega) \\; \\mathrm{d}\\omega` が得られます。" #: ../../source/anphondir/formalism_anphon.rst:400 msgid "Cumulative thermal conductivity" -msgstr "" +msgstr "累積熱伝導率 (cumulative thermal conductivity)" #: ../../source/anphondir/formalism_anphon.rst:402 msgid "" "The accumulative lattice thermal conductivity " ":math:`\\kappa_{\\mathrm{ph,acc}}^{\\mu\\nu}(L)` is defined as" -msgstr "" +msgstr "累積格子熱伝導率 :math:`\\kappa_{\\mathrm{ph,acc}}^{\\mu\\nu}(L)` は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:404 msgid "" "\\kappa_{\\mathrm{ph,acc}}^{\\mu\\mu}(L) = \\frac{1}{V N_{q}} " "\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\mu}\\tau_{\\boldsymbol{q}j}\\Theta" " (L-|\\boldsymbol{v}_{\\boldsymbol{q}j}|\\tau_{\\boldsymbol{q}j})," -msgstr "" +msgstr "\\kappa_{\\mathrm{ph,acc}}^{\\mu\\mu}(L) = \\frac{1}{V N_{q}} \\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\mu}\\tau_{\\boldsymbol{q}j}\\Theta (L-|\\boldsymbol{v}_{\\boldsymbol{q}j}|\\tau_{\\boldsymbol{q}j})," #: ../../source/anphondir/formalism_anphon.rst:408 msgid "" @@ -817,14 +817,14 @@ msgid "" "calculated by using the script ``analyze_phonons.py`` with ``--calc " "cumulative`` flag. One can also use another definition for the " "accumulative thermal conductivity:" -msgstr "" +msgstr "ここで :math:`\\Theta(x)` はステップ関数です。この量は、スクリプト ``analyze_phonons.py`` を ``--calc cumulative`` フラグ付きで用いて計算できます。累積熱伝導率には別の定義を用いることもできます。" #: ../../source/anphondir/formalism_anphon.rst:411 msgid "" "\\kappa_{\\mathrm{ph,acc}}^{\\mu\\nu}(L) = \\frac{1}{V N_{q}} " "\\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\nu}\\tau_{\\boldsymbol{q}j}\\Theta" " (L-|v_{\\boldsymbol{q}j}^{\\mu}|\\tau_{\\boldsymbol{q}j})." -msgstr "" +msgstr "\\kappa_{\\mathrm{ph,acc}}^{\\mu\\nu}(L) = \\frac{1}{V N_{q}} \\sum_{\\boldsymbol{q},j}c_{\\boldsymbol{q}j}v_{\\boldsymbol{q}j}^{\\mu}v_{\\boldsymbol{q}j}^{\\nu}\\tau_{\\boldsymbol{q}j}\\Theta (L-|v_{\\boldsymbol{q}j}^{\\mu}|\\tau_{\\boldsymbol{q}j})." #: ../../source/anphondir/formalism_anphon.rst:415 msgid "" @@ -833,18 +833,18 @@ msgid "" ":math:`\\mu`\\ -direction is smaller than :math:`L`. To calculate this, " "please use the ``--calc cumulative2`` flag and specify the direction " ":math:`\\mu` by the ``--direction`` option." -msgstr "" +msgstr "この場合、全熱伝導率への寄与は、:math:`\\mu`\\ 方向に沿った平均自由行程が :math:`L` より小さいフォノンモードのみに限定されます。これを計算するには、``--calc cumulative2`` フラグを用い、``--direction`` オプションで方向 :math:`\\mu` を指定してください。" #: ../../source/anphondir/formalism_anphon.rst:421 msgid "Coherent component of lattice thermal conductivity" -msgstr "" +msgstr "格子熱伝導率のコヒーレント成分 (coherent component)" #: ../../source/anphondir/formalism_anphon.rst:423 msgid "" "The coherent components of lattice thermal conductivity (see Ref. [8]_), " "which are associated with the band off-diagonal components of the " "harmonic heat-flux operator, is calculated as" -msgstr "" +msgstr "格子熱伝導率のコヒーレント成分 (文献 [8]_ 参照) は、調和熱流束演算子のバンド非対角成分に関連するもので、次のように計算されます。" #: ../../source/anphondir/formalism_anphon.rst:425 msgid "" @@ -855,7 +855,7 @@ msgid "" " \\omega_{\\boldsymbol{q}j'}} " "v_{\\boldsymbol{q}jj'}^{\\mu}v_{\\boldsymbol{q}j'j}^{\\nu} " "\\frac{\\Gamma_{\\boldsymbol{q}j}+\\Gamma_{\\boldsymbol{q}j'}}{(\\omega_{\\boldsymbol{q}j}-\\omega_{\\boldsymbol{q}j'})^{2}+(\\Gamma_{\\boldsymbol{q}j}+\\Gamma_{\\boldsymbol{q}j'})^2}," -msgstr "" +msgstr "\\kappa_{\\mathrm{c}}^{\\mu\\nu}(T) = \\frac{1}{V N_{q}} \\sum_{\\substack{\\boldsymbol{q},jj'\\\\ j\\neq j'}}\\frac{c_{\\boldsymbol{q}j}\\omega_{\\boldsymbol{q}j'} + c_{\\boldsymbol{q}j'}\\omega_{\\boldsymbol{q}j}}{\\omega_{\\boldsymbol{q}j}+ \\omega_{\\boldsymbol{q}j'}} v_{\\boldsymbol{q}jj'}^{\\mu}v_{\\boldsymbol{q}j'j}^{\\nu} \\frac{\\Gamma_{\\boldsymbol{q}j}+\\Gamma_{\\boldsymbol{q}j'}}{(\\omega_{\\boldsymbol{q}j}-\\omega_{\\boldsymbol{q}j'})^{2}+(\\Gamma_{\\boldsymbol{q}j}+\\Gamma_{\\boldsymbol{q}j'})^2}," #: ../../source/anphondir/formalism_anphon.rst:429 msgid "" @@ -863,7 +863,7 @@ msgid "" "\\hbar\\omega_{\\boldsymbol{q}j}\\partial n_{\\boldsymbol{q}j}/\\partial " "T` and :math:`\\Gamma_{\\boldsymbol{q}j}` is the total phonon linewidth " "(half width) of phonon mode :math:`\\boldsymbol{q}j`." -msgstr "" +msgstr "ここで :math:`c_{\\boldsymbol{q}j} = \\hbar\\omega_{\\boldsymbol{q}j}\\partial n_{\\boldsymbol{q}j}/\\partial T` であり、:math:`\\Gamma_{\\boldsymbol{q}j}` はフォノンモード :math:`\\boldsymbol{q}j` の全フォノン線幅 (半値幅) です。" #: ../../source/anphondir/formalism_anphon.rst:431 msgid "" @@ -872,11 +872,11 @@ msgid "" "2`` the coherent component is calculated and saved in " "``PREFIX``.kl_coherent. When ``KAPPA_COHERENT = 2``, all components of " "the coherent term before summation are saved in ``PREFIX``.kc_elem." -msgstr "" +msgstr ":math:`\\boldsymbol{v}_{\\boldsymbol{q}jj'}` は群速度のバンド非対角への一般化です [9]_。``KAPPA_COHERENT = 1 | 2`` のとき、コヒーレント成分が計算され ``PREFIX``.kl_coherent に保存されます。``KAPPA_COHERENT = 2`` のとき、和をとる前のコヒーレント項のすべての成分が ``PREFIX``.kc_elem に保存されます。" #: ../../source/anphondir/formalism_anphon.rst:435 msgid "Delta function" -msgstr "" +msgstr "デルタ関数 (delta function)" #: ../../source/anphondir/formalism_anphon.rst:437 msgid "" @@ -884,31 +884,31 @@ msgid "" "energies, it is necessary to evaluate the Brillouin-zone integration " "containing Dirac's delta function. For that purpose, we provide 3 options" " through the ``ISMEAR``-tag." -msgstr "" +msgstr "フォノン DOS とフォノン自己エネルギーの虚部を計算するには、ディラックのデルタ関数を含むブリルアンゾーン積分を評価する必要があります。そのために、``ISMEAR`` タグを通じて 3 つのオプションを提供しています。" #: ../../source/anphondir/formalism_anphon.rst:441 msgid "" "When ``ISMEAR = 0``, the delta function is replaced by the Lorentzian " "function as" -msgstr "" +msgstr "``ISMEAR = 0`` のとき、デルタ関数は次のようにローレンツ関数で置き換えられます。" #: ../../source/anphondir/formalism_anphon.rst:443 msgid "" "\\delta(\\omega) \\approx " "\\frac{1}{\\pi}\\frac{\\epsilon^{2}}{\\omega^{2}+\\epsilon^{2}}." -msgstr "" +msgstr "\\delta(\\omega) \\approx \\frac{1}{\\pi}\\frac{\\epsilon^{2}}{\\omega^{2}+\\epsilon^{2}}." #: ../../source/anphondir/formalism_anphon.rst:447 msgid "" "When ``ISMEAR = 1``, the delta function is replaced by the Gaussian " "function as" -msgstr "" +msgstr "``ISMEAR = 1`` のとき、デルタ関数は次のようにガウス関数で置き換えられます。" #: ../../source/anphondir/formalism_anphon.rst:449 msgid "" "\\delta(\\omega) \\approx " "\\frac{1}{\\sqrt{\\pi}\\epsilon}\\exp{(-\\omega^{2}/\\epsilon^{2})}," -msgstr "" +msgstr "\\delta(\\omega) \\approx \\frac{1}{\\sqrt{\\pi}\\epsilon}\\exp{(-\\omega^{2}/\\epsilon^{2})}," #: ../../source/anphondir/formalism_anphon.rst:453 #, python-brace-format @@ -922,7 +922,7 @@ msgid "" "oscillations. Choosing an appropriate value for :math:`\\epsilon` is not " "a trivial task since it may depend on the phonon structure and the " "density of :math:`\\boldsymbol{q}` points." -msgstr "" +msgstr "これはローレンツ関数より速く減衰します。どちらの場合も、:math:`\\epsilon` は ``EPSILON`` タグで与える必要があり、非科学的な結果を避けるために慎重に選ぶ必要があります。:math:`\\epsilon` は、フォノン DOS や 3 フォノン過程に関連するエネルギー保存面などの詳細なフォノン構造を捉えるのに十分小さくあるべきですが、非科学的な振動を避けるのに十分大きくあるべきです。:math:`\\epsilon` の適切な値を選ぶことは、フォノン構造や :math:`\\boldsymbol{q}` 点の密度に依存し得るため、自明な作業ではありません。" #: ../../source/anphondir/formalism_anphon.rst:460 msgid "" @@ -931,24 +931,24 @@ msgid "" " zone integration containing :math:`\\delta(\\omega)`. When the " "tetrahedron method is used, the ``EPSILON``-tag is neglected. We " "recommend using the tetrahedron method whenever possible." -msgstr "" +msgstr "このような問題を避けるために、プログラム *anphon* は、:math:`\\delta(\\omega)` を含むブリルアンゾーン積分の数値評価に、デフォルト (``ISMEAR = -1``) で四面体法 (tetrahedron method) [5]_ を用います。四面体法を用いる場合、``EPSILON`` タグは無視されます。可能な限り四面体法を使用することを推奨します。" #: ../../source/anphondir/formalism_anphon.rst:468 msgid "Self-consistent phonon (SCPH) calculation" -msgstr "" +msgstr "自己無撞着フォノン (SCPH) 計算" #: ../../source/anphondir/formalism_anphon.rst:470 msgid "" "The self-consistent phonon mode (``MODE = SCPH``) computes temperature-" "dependent phonon frequencies by solving the following equation self-" "consistently [6]_:" -msgstr "" +msgstr "自己無撞着フォノンモード (``MODE = SCPH``) は、次の方程式を自己無撞着に解くことで、温度依存のフォノン振動数を計算します [6]_。" #: ../../source/anphondir/formalism_anphon.rst:472 msgid "" "V_{\\boldsymbol{q}ij}^{[n]} = " "\\omega_{\\boldsymbol{q}i}^{2}\\delta_{ij}+\\frac{1}{2}\\sum_{\\boldsymbol{q}_{1},k,\\ell}F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell}\\mathcal{K}_{\\boldsymbol{q}_{1},k\\ell}^{[n-1]}." -msgstr "" +msgstr "V_{\\boldsymbol{q}ij}^{[n]} = \\omega_{\\boldsymbol{q}i}^{2}\\delta_{ij}+\\frac{1}{2}\\sum_{\\boldsymbol{q}_{1},k,\\ell}F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell}\\mathcal{K}_{\\boldsymbol{q}_{1},k\\ell}^{[n-1]}." #: ../../source/anphondir/formalism_anphon.rst:477 msgid "" @@ -959,13 +959,13 @@ msgid "" "computed using the harmonic eigenvectors. The updated phonon frequency in" " the :math:`n`\\ th iteration is obtained by diagonalizing the matrix " ":math:`V_{\\boldsymbol{q}ij}^{[n]}` as" -msgstr "" +msgstr "ここで :math:`\\omega_{\\boldsymbol{q}j}` は調和フォノン振動数であり、:math:`F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell} = \\Phi(-\\boldsymbol{q}i;\\boldsymbol{q}j;\\boldsymbol{q}_{1}k;-\\boldsymbol{q}_{1}\\ell)` は調和固有ベクトルを用いて計算された 4 次の力定数の逆空間表現です。:math:`n`\\ 回目の反復における更新されたフォノン振動数は、行列 :math:`V_{\\boldsymbol{q}ij}^{[n]}` を次のように対角化して得られます。" #: ../../source/anphondir/formalism_anphon.rst:479 msgid "" "\\Lambda^{[n]}_{\\boldsymbol{q}} = " "C^{[n]\\dagger}_{\\boldsymbol{q}}V^{[n]}_{\\boldsymbol{q}}C^{[n]}_{\\boldsymbol{q}}," -msgstr "" +msgstr "\\Lambda^{[n]}_{\\boldsymbol{q}} = C^{[n]\\dagger}_{\\boldsymbol{q}}V^{[n]}_{\\boldsymbol{q}}C^{[n]}_{\\boldsymbol{q}}," #: ../../source/anphondir/formalism_anphon.rst:483 msgid "" @@ -976,7 +976,7 @@ msgid "" ":math:`W^{[n]}_{\\boldsymbol{q}} = " "W_{\\boldsymbol{q}}C^{[n]}_{\\boldsymbol{q}}`. The matrix " ":math:`\\mathcal{K}` in Eq. :eq:`scph_v_iter` is defined as" -msgstr "" +msgstr "ここで :math:`\\omega_{\\boldsymbol{q}j}^{[n]} = (\\Lambda^{[n]}_{\\boldsymbol{q}jj})^{\\frac{1}{2}}` であり、:math:`C^{[n]}_{\\boldsymbol{q}}` は :math:`W^{[n]}_{\\boldsymbol{q}} = W_{\\boldsymbol{q}}C^{[n]}_{\\boldsymbol{q}}` のように調和フォノン固有ベクトルを非調和なものに変換するユニタリ行列です。式 :eq:`scph_v_iter` の行列 :math:`\\mathcal{K}` は次のように定義されます。" #: ../../source/anphondir/formalism_anphon.rst:485 msgid "" @@ -992,27 +992,27 @@ msgid "" "Q_{\\boldsymbol{q},ij}^{[n]}\n" "&= " "\\frac{\\hbar\\big[1+2n(\\omega_{\\boldsymbol{q}i}^{[n]})\\big]}{2\\omega_{\\boldsymbol{q}i}^{[n]}}\\delta_{ij}." -msgstr "" +msgstr "\\mathcal{K}_{\\boldsymbol{q},ij}^{[n]} &= \\alpha K_{\\boldsymbol{q},ij}^{[n]} + (1-\\alpha) K_{\\boldsymbol{q},ij}^{[n-1]}, \\\\\nK_{\\boldsymbol{q},ij}^{[n]}\n&= \\sum_{k} C_{\\boldsymbol{q},ik}^{[n]} C_{\\boldsymbol{q},jk}^{[n]*} \\frac{\\hbar\\big[1+2n(\\omega_{\\boldsymbol{q}k}^{[n]})\\big]}{2\\omega_{\\boldsymbol{q}k}^{[n]}}\n= (C^{[n]}_{\\boldsymbol{q}} Q^{[n]}_{\\boldsymbol{q}} C^{[n]\\dagger}_{\\boldsymbol{q}})_{ij},\\\\\nQ_{\\boldsymbol{q},ij}^{[n]}\n&= \\frac{\\hbar\\big[1+2n(\\omega_{\\boldsymbol{q}i}^{[n]})\\big]}{2\\omega_{\\boldsymbol{q}i}^{[n]}}\\delta_{ij}." #: ../../source/anphondir/formalism_anphon.rst:494 msgid "" ":math:`\\alpha` is the mixing parameter, which can be changed via the " "``MIXALPHA`` tag, and :math:`n(\\omega)` is the Bose-Einstein " "distribution function." -msgstr "" +msgstr ":math:`\\alpha` は混合パラメータで、``MIXALPHA`` タグで変更でき、:math:`n(\\omega)` はボース・アインシュタイン分布関数です。" #: ../../source/anphondir/formalism_anphon.rst:496 msgid "" "When ``CLASSICAL = 1`` is given in input, the expectation value of the " "mean square displacement is computed using classical statistics, where " "the :math:`Q_{\\boldsymbol{q}}` matrix is replaced by" -msgstr "" +msgstr "入力で ``CLASSICAL = 1`` が指定された場合、平均二乗変位の期待値は古典統計を用いて計算され、:math:`Q_{\\boldsymbol{q}}` 行列は次のように置き換えられます。" #: ../../source/anphondir/formalism_anphon.rst:498 msgid "" "Q_{\\boldsymbol{q},ij}^{[n]} = " "\\frac{k_{B}T}{(\\omega_{\\boldsymbol{q}i}^{[n]})^{2}} \\delta_{ij}." -msgstr "" +msgstr "Q_{\\boldsymbol{q},ij}^{[n]} = \\frac{k_{B}T}{(\\omega_{\\boldsymbol{q}i}^{[n]})^{2}} \\delta_{ij}." #: ../../source/anphondir/formalism_anphon.rst:502 #, python-brace-format @@ -1024,7 +1024,7 @@ msgid "" "After the SCPH iteration converges, the code computes the anharmonic " "correction to the harmonic force constant :math:`\\Delta " "D(\\boldsymbol{r}(\\ell))` as follows:" -msgstr "" +msgstr "SCPH 方程式は、``KMESH_INTERPOLATE`` タグで定義された既約 :math:`\\boldsymbol{q}` グリッド上で解かれます。式 :eq:`scph_v_iter` の :math:`\\boldsymbol{q}_{1}` グリッドは、``KMESH_SCPH`` タグで与えられ、:math:`\\boldsymbol{q}` グリッドより細かくできます。SCPH 反復が収束した後、コードは調和力定数に対する非調和補正 :math:`\\Delta D(\\boldsymbol{r}(\\ell))` を次のように計算します。" #: ../../source/anphondir/formalism_anphon.rst:506 msgid "" @@ -1035,14 +1035,14 @@ msgid "" "D_{\\mathrm{Harmonic}}(\\boldsymbol{q}), \\\\\n" "&D_{\\mathrm{SCPH}}(\\boldsymbol{q}) = " "W_{\\boldsymbol{q}}C_{\\boldsymbol{q}}^{[n]}\\Lambda_{\\boldsymbol{q}}^{[n]}C_{\\boldsymbol{q}}^{[n]\\dagger}W_{\\boldsymbol{q}}^{\\dagger}." -msgstr "" +msgstr "&\\Delta D(\\boldsymbol{r}(\\ell)) = \\frac{1}{N_{q}}\\sum_{\\boldsymbol{q}} \\Delta D(\\boldsymbol{q}) e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell)}, \\\\\n&\\Delta D(\\boldsymbol{q}) = D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - D_{\\mathrm{Harmonic}}(\\boldsymbol{q}), \\\\\n&D_{\\mathrm{SCPH}}(\\boldsymbol{q}) = W_{\\boldsymbol{q}}C_{\\boldsymbol{q}}^{[n]}\\Lambda_{\\boldsymbol{q}}^{[n]}C_{\\boldsymbol{q}}^{[n]\\dagger}W_{\\boldsymbol{q}}^{\\dagger}." #: ../../source/anphondir/formalism_anphon.rst:512 #, python-brace-format msgid "" ":math:`\\Delta D(\\boldsymbol{r}(\\ell))` is saved in " "``PREFIX.scph_dfc2``." -msgstr "" +msgstr ":math:`\\Delta D(\\boldsymbol{r}(\\ell))` は ``PREFIX.scph_dfc2`` に保存されます。" #: ../../source/anphondir/formalism_anphon.rst:514 msgid "" @@ -1055,51 +1055,51 @@ msgid "" "``SELF_OFFDIAG = 1``, the off-diagonal elements are also calculated, and " "the computational complexity is " ":math:`\\mathcal{O}(N_{q}^{\\mathrm{irred.}}N_{q_{1}}m^{4})`." -msgstr "" +msgstr "計算上最もコストのかかる部分は、:math:`F_{\\boldsymbol{q}\\boldsymbol{q}_{1},ijk\\ell}` の行列要素の計算です。``SELF_OFFDIAG = 0`` (デフォルト) のとき、コードは :math:`F_{\\boldsymbol{q}\\boldsymbol{q}_{1},iikk}` の要素のみを計算します。したがって、計算量は :math:`\\mathcal{O}(N_{q}^{\\mathrm{irred.}}N_{q_{1}}m^{2})` です。``SELF_OFFDIAG = 1`` のとき、非対角要素も計算され、計算量は :math:`\\mathcal{O}(N_{q}^{\\mathrm{irred.}}N_{q_{1}}m^{4})` になります。" #: ../../source/anphondir/formalism_anphon.rst:523 msgid "" "K\\. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. **81**, 3298 " "(1998)." -msgstr "" +msgstr "K\\. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. **81**, 3298 (1998)." #: ../../source/anphondir/formalism_anphon.rst:525 msgid "Y\\. Wang *et al.*, J. Phys.: Condens. Matter **22**, 202201 (2010)." -msgstr "" +msgstr "Y\\. Wang *et al.*, J. Phys.: Condens. Matter **22**, 202201 (2010)." #: ../../source/anphondir/formalism_anphon.rst:527 msgid "J\\. Hafner and M. Krajci, J. Phys.: Condens. Matter **5**, 2489 (1993)." -msgstr "" +msgstr "J\\. Hafner and M. Krajci, J. Phys.: Condens. Matter **5**, 2489 (1993)." #: ../../source/anphondir/formalism_anphon.rst:529 msgid "S\\. -I. Tamura, Phys. Rev. B **27**, 858 (1983)." -msgstr "" +msgstr "S\\. -I. Tamura, Phys. Rev. B **27**, 858 (1983)." #: ../../source/anphondir/formalism_anphon.rst:531 msgid "" "P\\. E. Bl\\ |umulaut_o|\\ chl, O. Jepsen, and O. K. Andersen, Phys. Rev." " B **49**, 16223 (1994)." -msgstr "" +msgstr "P\\. E. Bl\\ |umulaut_o|\\ chl, O. Jepsen, and O. K. Andersen, Phys. Rev. B **49**, 16223 (1994)." #: ../../source/anphondir/formalism_anphon.rst:533 msgid "T\\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**, 054301 (2015)." -msgstr "" +msgstr "T\\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**, 054301 (2015)." #: ../../source/anphondir/formalism_anphon.rst:535 msgid "" "Y\\. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials " "**3**, 033601 (2019)." -msgstr "" +msgstr "Y\\. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials **3**, 033601 (2019)." #: ../../source/anphondir/formalism_anphon.rst:537 msgid "M\\. Simoncelli, N. Marzari, and F. Mauri, Nat. Phys. **15**, 809 (2019)." -msgstr "" +msgstr "M\\. Simoncelli, N. Marzari, and F. Mauri, Nat. Phys. **15**, 809 (2019)." #: ../../source/anphondir/formalism_anphon.rst:539 msgid "P\\. B. Allen and J. L. Feldman, Phys. Rev. B **48**, 12581 (1993)." -msgstr "" +msgstr "P\\. B. Allen and J. L. Feldman, Phys. Rev. B **48**, 12581 (1993)." #: ../../source/anphondir/formalism_anphon.rst:541 msgid "X\\. Gonze and C. Lee, Phys. Rev. B **55**, 10355 (1997)." -msgstr "" +msgstr "X\\. Gonze and C. Lee, Phys. Rev. B **55**, 10355 (1997)." diff --git a/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po b/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po index 5641edad..4dab6871 100644 --- a/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po +++ b/docs/source/locale/ja/LC_MESSAGES/anphondir/inputanphon.po @@ -21,363 +21,363 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:5 msgid "ANPHON: Input files" -msgstr "" +msgstr "ANPHON: 入力ファイル" #: ../../source/anphondir/inputanphon.rst:8 msgid "Format of input files" -msgstr "" +msgstr "入力ファイルの書式" #: ../../source/anphondir/inputanphon.rst:10 msgid "Each input file should consist of entry fields. Available entry fields are" -msgstr "" +msgstr "各入力ファイルはエントリーフィールドから構成されます。利用可能なエントリーフィールドは以下の通りです。" #: ../../source/anphondir/inputanphon.rst:13 msgid "" "**&general**, **&cell**, **&scph**, **&qha**, **&relax**, **&kpoint**, " "**&strain**, **&displace**, **&analysis**, and **&kappa**." -msgstr "" +msgstr "**&general**、**&cell**、**&scph**、**&qha**、**&relax**、**&kpoint**、**&strain**、**&displace**、**&analysis**、および **&kappa** です。" #: ../../source/anphondir/inputanphon.rst:15 msgid "" "The format of the input file is the same as that of *alm* which can be " "found :ref:`here `." -msgstr "" +msgstr "入力ファイルの書式は *alm* と同じであり、:ref:`こちら ` を参照してください。" #: ../../source/anphondir/inputanphon.rst:21 msgid "List of supported input variables" -msgstr "" +msgstr "サポートされている入力変数の一覧" #: ../../source/anphondir/inputanphon.rst:1 msgid "**&general**" -msgstr "" +msgstr "**&general**" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`BCONNECT `" -msgstr "" +msgstr ":ref:`BCONNECT `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`BORNINFO `" -msgstr "" +msgstr ":ref:`BORNINFO `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`BORNSYM `" -msgstr "" +msgstr ":ref:`BORNSYM `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`CLASSICAL `" -msgstr "" +msgstr ":ref:`CLASSICAL `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`EMIN `" -msgstr "" +msgstr ":ref:`EMIN `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`EPSILON `" -msgstr "" +msgstr ":ref:`EPSILON `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`FC2FILE `" -msgstr "" +msgstr ":ref:`FC2FILE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`FCSFILE `" -msgstr "" +msgstr ":ref:`FCSFILE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ISMEAR `" -msgstr "" +msgstr ":ref:`ISMEAR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KD `" -msgstr "" +msgstr ":ref:`KD `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MASS `" -msgstr "" +msgstr ":ref:`MASS `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MODE `" -msgstr "" +msgstr ":ref:`MODE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`NA_SIGMA `" -msgstr "" +msgstr ":ref:`NA_SIGMA `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`NONANALYTIC `" -msgstr "" +msgstr ":ref:`NONANALYTIC `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PREFIX `" -msgstr "" +msgstr ":ref:`PREFIX `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PRINTSYM `" -msgstr "" +msgstr ":ref:`PRINTSYM `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RESTART `" -msgstr "" +msgstr ":ref:`RESTART `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`TMIN `" -msgstr "" +msgstr ":ref:`TMIN `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`TOLERANCE `" -msgstr "" +msgstr ":ref:`TOLERANCE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`TRISYM `" -msgstr "" +msgstr ":ref:`TRISYM `" #: ../../source/anphondir/inputanphon.rst:1 msgid "**&scph**" -msgstr "" +msgstr "**&scph**" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`BUBBLE `" -msgstr "" +msgstr ":ref:`BUBBLE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`IALGO `" -msgstr "" +msgstr ":ref:`IALGO `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KMESH_INTERPOLATE `" -msgstr "" +msgstr ":ref:`KMESH_INTERPOLATE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KMESH_SCPH `" -msgstr "" +msgstr ":ref:`KMESH_SCPH `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`LOWER_TEMP `" -msgstr "" +msgstr ":ref:`LOWER_TEMP `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MAXITER `" -msgstr "" +msgstr ":ref:`MAXITER `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MIXALPHA `" -msgstr "" +msgstr ":ref:`MIXALPHA `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RELAX_STR `" -msgstr "" +msgstr ":ref:`RELAX_STR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RESTART_SCPH `" -msgstr "" +msgstr ":ref:`RESTART_SCPH `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`SELF_OFFDIAG `" -msgstr "" +msgstr ":ref:`SELF_OFFDIAG `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`TOL_SCPH `" -msgstr "" +msgstr ":ref:`TOL_SCPH `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`WARMSTART `" -msgstr "" +msgstr ":ref:`WARMSTART `" #: ../../source/anphondir/inputanphon.rst:1 msgid "**&qha**" -msgstr "" +msgstr "**&qha**" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KMESH_INTERPOLATE `" -msgstr "" +msgstr ":ref:`KMESH_INTERPOLATE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KMESH_QHA `" -msgstr "" +msgstr ":ref:`KMESH_QHA `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`LOWER_TEMP `" -msgstr "" +msgstr ":ref:`LOWER_TEMP `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`QHA_SCHEME `" -msgstr "" +msgstr ":ref:`QHA_SCHEME `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RELAX_STR `" -msgstr "" +msgstr ":ref:`RELAX_STR `" #: ../../source/anphondir/inputanphon.rst:1 msgid "**&relax**" -msgstr "" +msgstr "**&relax**" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ADD_HESS_DIAG `" -msgstr "" +msgstr ":ref:`ADD_HESS_DIAG `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ALPHA_STEEPEST_DECENT `" -msgstr "" +msgstr ":ref:`ALPHA_STEEPEST_DECENT `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`CELL_CONV_TOL `" -msgstr "" +msgstr ":ref:`CELL_CONV_TOL `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`COOLING_U0_INDEX `" -msgstr "" +msgstr ":ref:`COOLING_U0_INDEX `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`COOLING_U0_THR `" -msgstr "" +msgstr ":ref:`COOLING_U0_THR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`COORD_CONV_TOL `" -msgstr "" +msgstr ":ref:`COORD_CONV_TOL `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MAX_STR_ITER `" -msgstr "" +msgstr ":ref:`MAX_STR_ITER `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MIXBETA_CELL `" -msgstr "" +msgstr ":ref:`MIXBETA_CELL `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`MIXBETA_COORD `" -msgstr "" +msgstr ":ref:`MIXBETA_COORD `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RELAX_ALGO `" -msgstr "" +msgstr ":ref:`RELAX_ALGO `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RENORM_2TO1ST `" -msgstr "" +msgstr ":ref:`RENORM_2TO1ST `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RENORM_34TO1ST `" -msgstr "" +msgstr ":ref:`RENORM_34TO1ST `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`RENORM_3TO2ND `" -msgstr "" +msgstr ":ref:`RENORM_3TO2ND `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`SET_INIT_STR `" -msgstr "" +msgstr ":ref:`SET_INIT_STR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`STAT_PRESSURE `" -msgstr "" +msgstr ":ref:`STAT_PRESSURE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`STRAIN_IFC_DIR `" -msgstr "" +msgstr ":ref:`STRAIN_IFC_DIR `" #: ../../source/anphondir/inputanphon.rst:1 msgid "**&analysis**" -msgstr "" +msgstr "**&analysis**" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ANIME `" -msgstr "" +msgstr ":ref:`ANIME `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ANIME_CELLSIZE `" -msgstr "" +msgstr ":ref:`ANIME_CELLSIZE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ANIME_FORMAT `" -msgstr "" +msgstr ":ref:`ANIME_FORMAT `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ANIME_FRAMES `" -msgstr "" +msgstr ":ref:`ANIME_FRAMES `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`GRUNEISEN `" -msgstr "" +msgstr ":ref:`GRUNEISEN `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PDOS `" -msgstr "" +msgstr ":ref:`PDOS `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PRINTEVEC `" -msgstr "" +msgstr ":ref:`PRINTEVEC `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PRINTMSD `" -msgstr "" +msgstr ":ref:`PRINTMSD `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PRINTPR `" -msgstr "" +msgstr ":ref:`PRINTPR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PRINTVEL `" -msgstr "" +msgstr ":ref:`PRINTVEL `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`PRINTXSF `" -msgstr "" +msgstr ":ref:`PRINTXSF `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`SHIFT_UCORR `" -msgstr "" +msgstr ":ref:`SHIFT_UCORR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`SPS `" -msgstr "" +msgstr ":ref:`SPS `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`TDOS `" -msgstr "" +msgstr ":ref:`TDOS `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`UCORR `" -msgstr "" +msgstr ":ref:`UCORR `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ZMODE `" -msgstr "" +msgstr ":ref:`ZMODE `" #: ../../source/anphondir/inputanphon.rst:1 msgid "**&kappa**" -msgstr "" +msgstr "**&kappa**" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ISOFACT `" -msgstr "" +msgstr ":ref:`ISOFACT `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`ISOTOPE `" -msgstr "" +msgstr ":ref:`ISOTOPE `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KAPPA_COHERENT `" -msgstr "" +msgstr ":ref:`KAPPA_COHERENT `" #: ../../source/anphondir/inputanphon.rst:1 msgid ":ref:`KAPPA_SPEC `" -msgstr "" +msgstr ":ref:`KAPPA_SPEC `" #: ../../source/anphondir/inputanphon.rst:56 msgid "Description of input variables" -msgstr "" +msgstr "入力変数の説明" #: ../../source/anphondir/inputanphon.rst:59 msgid "\"&general\"-field" -msgstr "" +msgstr "\"&general\" フィールド" #: ../../source/anphondir/inputanphon.rst:63 msgid "**PREFIX**-tag : Job prefix to be used for names of output files" -msgstr "" +msgstr "**PREFIX** タグ : 出力ファイル名に使用されるジョブの接頭辞 (prefix)" #: ../../source/anphondir/inputanphon.rst msgid "Default" -msgstr "" +msgstr "デフォルト" #: ../../source/anphondir/inputanphon.rst:65 #: ../../source/anphondir/inputanphon.rst:86 @@ -393,11 +393,11 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:1160 #: ../../source/anphondir/inputanphon.rst:1183 msgid "None" -msgstr "" +msgstr "なし" #: ../../source/anphondir/inputanphon.rst msgid "Type" -msgstr "" +msgstr "型" #: ../../source/anphondir/inputanphon.rst:66 #: ../../source/anphondir/inputanphon.rst:87 @@ -407,115 +407,115 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:814 #: ../../source/anphondir/inputanphon.rst:1195 msgid "String" -msgstr "" +msgstr "文字列" #: ../../source/anphondir/inputanphon.rst:72 msgid "**MODE**-tag = phonons | RTA" -msgstr "" +msgstr "**MODE** タグ = phonons | RTA" #: ../../source/anphondir/inputanphon.rst:75 msgid "phonons" -msgstr "" +msgstr "phonons" #: ../../source/anphondir/inputanphon.rst msgid "Calculate phonon dispersion relation, phonon DOS," -msgstr "" +msgstr "フォノン分散関係、フォノン状態密度 (DOS)、" #: ../../source/anphondir/inputanphon.rst msgid "Gr\\ |umulaut_u|\\ neisen parameters etc." -msgstr "" +msgstr "Gr\\ |umulaut_u|\\ neisen パラメータなどを計算します。" #: ../../source/anphondir/inputanphon.rst:78 msgid "RTA" -msgstr "" +msgstr "RTA" #: ../../source/anphondir/inputanphon.rst msgid "Calculate phonon lifetimes and lattice thermal conductivity" -msgstr "" +msgstr "緩和時間近似 (RTA) を用いたボルツマン輸送方程式 (BTE) に基づいて、" #: ../../source/anphondir/inputanphon.rst msgid "based on the Boltzmann transport equation (BTE)" -msgstr "" +msgstr "フォノン寿命と格子熱伝導率を" #: ../../source/anphondir/inputanphon.rst msgid "with the relaxation time approximation (RTA)." -msgstr "" +msgstr "計算します。" #: ../../source/anphondir/inputanphon.rst:82 msgid "SCPH" -msgstr "" +msgstr "SCPH" #: ../../source/anphondir/inputanphon.rst msgid "Calculate temperature dependent phonon dispersion curves" -msgstr "" +msgstr "自己無撞着フォノン (SCPH) 法によって、温度依存の" #: ../../source/anphondir/inputanphon.rst msgid "by the self-consistent phonon method." -msgstr "" +msgstr "フォノン分散曲線を計算します。" #: ../../source/anphondir/inputanphon.rst:93 msgid "**KD**-tag : List of the atomic species" -msgstr "" +msgstr "**KD** タグ : 原子種のリスト" #: ../../source/anphondir/inputanphon.rst:96 msgid "Array of strings" -msgstr "" +msgstr "文字列の配列" #: ../../source/anphondir/inputanphon.rst msgid "Example" -msgstr "" +msgstr "例" #: ../../source/anphondir/inputanphon.rst:97 msgid "In the case of GaAs, it should be ``KD = Ga As``." -msgstr "" +msgstr "GaAs の場合は ``KD = Ga As`` とします。" #: ../../source/anphondir/inputanphon.rst:103 msgid "" "MASS-tag : List of atomic masses, one value per atomic species (in the " "order of the ``KD``-tag)" -msgstr "" +msgstr "MASS タグ : 原子質量のリスト。原子種ごとに 1 つの値を (``KD`` タグの順序で) 指定します。" #: ../../source/anphondir/inputanphon.rst:105 msgid "Standard atomic weight of elements given by the ``KD``-tag" -msgstr "" +msgstr "``KD`` タグで与えられた元素の標準原子量" #: ../../source/anphondir/inputanphon.rst:106 msgid "Array of double" -msgstr "" +msgstr "倍精度浮動小数点数の配列" #: ../../source/anphondir/inputanphon.rst:107 msgid "" "In the case of Bi\\ :sub:`2`\\ Te\\ :sub:`3`, ``MASS`` should be ``MASS =" " 208.98 127.60``." -msgstr "" +msgstr "Bi\\ :sub:`2`\\ Te\\ :sub:`3` の場合、``MASS`` は ``MASS = 208.98 127.60`` とします。" #: ../../source/anphondir/inputanphon.rst:113 msgid "" "**FCSFILE**-tag : File (XML or HDF5) containing force constants generated" " by the program *alm*" -msgstr "" +msgstr "**FCSFILE** タグ : プログラム *alm* によって生成された力定数を含むファイル (XML または HDF5)" #: ../../source/anphondir/inputanphon.rst msgid "Description" -msgstr "" +msgstr "説明" #: ../../source/anphondir/inputanphon.rst:117 msgid "" "Either ``FCSFILE`` or ``FC2FILE`` must be given to start a phonon " "calculation." -msgstr "" +msgstr "フォノン計算を開始するには、``FCSFILE`` または ``FC2FILE`` のいずれかを指定する必要があります。" #: ../../source/anphondir/inputanphon.rst:121 msgid "" "``FCSFILE`` and ``FC2FILE`` replace the former ``FCSXML`` and ``FC2XML`` " "tags, which are no longer accepted." -msgstr "" +msgstr "``FCSFILE`` および ``FC2FILE`` は、以前の ``FCSXML`` および ``FC2XML`` タグを置き換えるものであり、これらの旧タグはもはや受け付けられません。" #: ../../source/anphondir/inputanphon.rst:127 msgid "" "FC2FILE-tag : File containing harmonic force constants for a different " "supercell size" -msgstr "" +msgstr "FC2FILE タグ : 異なるスーパーセルサイズに対する調和力定数を含むファイル" #: ../../source/anphondir/inputanphon.rst:131 msgid "" @@ -526,15 +526,15 @@ msgid "" "``FC3FILE`` and ``FC4FILE`` can be used to supply the cubic and quartic " "force constants from separate files; when they are not given, the " "corresponding terms are read from ``FCSFILE``." -msgstr "" +msgstr "``FC2FILE`` が指定されている場合、このファイル内の調和力定数が動力学行列の計算に使用されます。調和項と非調和項に対して、それぞれ ``FC2FILE`` と ``FCSFILE`` で指定される異なるサイズのスーパーセルを使用することが可能です。同様に、``FC3FILE`` および ``FC4FILE`` を用いて、3 次および 4 次の力定数を別々のファイルから供給することができます。これらが指定されていない場合、対応する項は ``FCSFILE`` から読み込まれます。" #: ../../source/anphondir/inputanphon.rst:137 msgid "TOLERANCE-tag : Tolerance for finding symmetry operations" -msgstr "" +msgstr "TOLERANCE タグ : 対称操作を見つけるための許容誤差" #: ../../source/anphondir/inputanphon.rst:139 msgid "1.0e-3" -msgstr "" +msgstr "1.0e-3" #: ../../source/anphondir/inputanphon.rst:140 #: ../../source/anphondir/inputanphon.rst:183 @@ -552,11 +552,11 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:724 #: ../../source/anphondir/inputanphon.rst:738 msgid "Double" -msgstr "" +msgstr "倍精度浮動小数点数" #: ../../source/anphondir/inputanphon.rst:146 msgid "PRINTSYM-tag = 0 | 1" -msgstr "" +msgstr "PRINTSYM タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:149 #: ../../source/anphondir/inputanphon.rst:153 @@ -617,11 +617,11 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:1249 #: ../../source/anphondir/inputanphon.rst:1255 msgid "0" -msgstr "" +msgstr "0" #: ../../source/anphondir/inputanphon.rst:149 msgid "Symmetry operations won’t be saved in “SYMM_INFO_PRIM”" -msgstr "" +msgstr "対称操作は “SYMM_INFO_PRIM” に保存されません" #: ../../source/anphondir/inputanphon.rst:150 #: ../../source/anphondir/inputanphon.rst:165 @@ -668,15 +668,15 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:1233 #: ../../source/anphondir/inputanphon.rst:1250 msgid "1" -msgstr "" +msgstr "1" #: ../../source/anphondir/inputanphon.rst:150 msgid "Symmetry operations will be saved in “SYMM_INFO_PRIM”" -msgstr "" +msgstr "対称操作は “SYMM_INFO_PRIM” に保存されます" #: ../../source/anphondir/inputanphon.rst msgid "type" -msgstr "" +msgstr "型" #: ../../source/anphondir/inputanphon.rst:154 #: ../../source/anphondir/inputanphon.rst:173 @@ -720,21 +720,21 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:1238 #: ../../source/anphondir/inputanphon.rst:1256 msgid "Integer" -msgstr "" +msgstr "整数" #: ../../source/anphondir/inputanphon.rst:160 msgid "NONANALYTIC-tag = 0 | 1 | 2 | 3" -msgstr "" +msgstr "NONANALYTIC タグ = 0 | 1 | 2 | 3" #: ../../source/anphondir/inputanphon.rst msgid "Non-analytic correction is not considered." -msgstr "" +msgstr "非解析補正は考慮されません。" #: ../../source/anphondir/inputanphon.rst msgid "" "Include the non-analytic correction by the damping method proposed by " "Parlinski." -msgstr "" +msgstr "Parlinski によって提案された減衰法 (damping method) による非解析補正を含めます。" #: ../../source/anphondir/inputanphon.rst:167 #: ../../source/anphondir/inputanphon.rst:238 @@ -753,11 +753,11 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:1212 #: ../../source/anphondir/inputanphon.rst:1251 msgid "2" -msgstr "" +msgstr "2" #: ../../source/anphondir/inputanphon.rst msgid "Include the non-analytic correction by the mixed-space approach" -msgstr "" +msgstr "混合空間アプローチ (mixed-space approach) による非解析補正を含めます" #: ../../source/anphondir/inputanphon.rst:169 #: ../../source/anphondir/inputanphon.rst:497 @@ -766,154 +766,154 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:692 #: ../../source/anphondir/inputanphon.rst:794 msgid "3" -msgstr "" +msgstr "3" #: ../../source/anphondir/inputanphon.rst msgid "Include the non-analytic correction by the Ewald method" -msgstr "" +msgstr "Ewald 法による非解析補正を含めます" #: ../../source/anphondir/inputanphon.rst:174 msgid "" "When ``NONANALYTIC > 0``, appropriate ``BORNINFO`` needs to be given. If " "``NONANALYTIC = 1``, one may need to adjust the ``NA_SIGMA`` value to " "obtain reasonably smooth dispersion curves." -msgstr "" +msgstr "``NONANALYTIC > 0`` の場合、適切な ``BORNINFO`` を指定する必要があります。``NONANALYTIC = 1`` の場合、十分に滑らかな分散曲線を得るために ``NA_SIGMA`` の値を調整する必要があるかもしれません。" #: ../../source/anphondir/inputanphon.rst:180 msgid "NA_SIGMA-tag : Damping factor for the non-analytic term" -msgstr "" +msgstr "NA_SIGMA タグ : 非解析項に対する減衰係数" #: ../../source/anphondir/inputanphon.rst:182 #: ../../source/anphondir/inputanphon.rst:401 msgid "0.1" -msgstr "" +msgstr "0.1" #: ../../source/anphondir/inputanphon.rst:184 msgid "" "Used when ``NONANALYTIC = 1``. The definition of ``NA_SIGMA`` is " "described in the formalism section." -msgstr "" +msgstr "``NONANALYTIC = 1`` のときに使用されます。``NA_SIGMA`` の定義は理論 (formalism) のセクションで説明されています。" #: ../../source/anphondir/inputanphon.rst:190 msgid "" "BORNINFO-tag : File containing the macroscopic dielectric tensor and Born" " effective charges for the non-analytic correction" -msgstr "" +msgstr "BORNINFO タグ : 非解析補正のための巨視的誘電テンソルと Born 有効電荷を含むファイル" #: ../../source/anphondir/inputanphon.rst:194 msgid "" "The details of the file format can be found :ref:`here " "`." -msgstr "" +msgstr "ファイル書式の詳細は :ref:`こちら ` を参照してください。" #: ../../source/anphondir/inputanphon.rst:200 msgid "BORNSYM-tag = 0 | 1" -msgstr "" +msgstr "BORNSYM タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:203 msgid "Do not symmetrize Born effective charges" -msgstr "" +msgstr "Born 有効電荷を対称化しません" #: ../../source/anphondir/inputanphon.rst:204 msgid "Symmetrize Born effective charges by using point group symmetry" -msgstr "" +msgstr "点群対称性を用いて Born 有効電荷を対称化します" #: ../../source/anphondir/inputanphon.rst:214 msgid "TMIN, TMAX, DT-tags : Temperature range and its stride in units of Kelvin" -msgstr "" +msgstr "TMIN, TMAX, DT タグ : 温度範囲とその刻み幅 (単位: ケルビン)" #: ../../source/anphondir/inputanphon.rst:216 msgid "``TMIN = 0``, ``TMAX = 1000``, ``DT = 10``" -msgstr "" +msgstr "``TMIN = 0``、``TMAX = 1000``、``DT = 10``" #: ../../source/anphondir/inputanphon.rst:223 msgid "" "EMIN, EMAX, DELTA_E-tags : Energy range and its stride in units of kayser" " (cm\\ :sup:`-1`)" -msgstr "" +msgstr "EMIN, EMAX, DELTA_E タグ : エネルギー範囲とその刻み幅 (単位: カイザー (cm\\ :sup:`-1`))" #: ../../source/anphondir/inputanphon.rst:225 msgid "" "``EMIN`` and ``EMAX`` are set automatically from the eigenfrequencies as " "of ver. 1.5.0. The default value for ``DELTA_E`` is 10.0." -msgstr "" +msgstr "ver. 1.5.0 以降、``EMIN`` と ``EMAX`` は固有振動数から自動的に設定されます。``DELTA_E`` のデフォルト値は 10.0 です。" #: ../../source/anphondir/inputanphon.rst:232 msgid "ISMEAR-tag = -1 | 0 | 1 | 2" -msgstr "" +msgstr "ISMEAR タグ = -1 | 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst:235 #: ../../source/anphondir/inputanphon.rst:241 msgid "-1" -msgstr "" +msgstr "-1" #: ../../source/anphondir/inputanphon.rst:235 msgid "Tetrahedron method" -msgstr "" +msgstr "四面体法 (tetrahedron method)" #: ../../source/anphondir/inputanphon.rst:236 msgid "Lorentzian smearing with width of ``EPSILON``" -msgstr "" +msgstr "幅 ``EPSILON`` のローレンツ型スメアリング" #: ../../source/anphondir/inputanphon.rst:237 msgid "Gaussian smearing with width of ``EPSILON``" -msgstr "" +msgstr "幅 ``EPSILON`` のガウス型スメアリング" #: ../../source/anphondir/inputanphon.rst:238 msgid "Adaptive Gaussian smearing" -msgstr "" +msgstr "適応型ガウススメアリング (adaptive Gaussian smearing)" #: ../../source/anphondir/inputanphon.rst:243 msgid "``ISMEAR`` specifies the method for Brillouin zone integration" -msgstr "" +msgstr "``ISMEAR`` はブリルアンゾーン積分の方法を指定します" #: ../../source/anphondir/inputanphon.rst:249 msgid "EPSILON-tag : Smearing width in units of Kayser (cm\\ :sup:`-1`)" -msgstr "" +msgstr "EPSILON タグ : スメアリング幅 (単位: カイザー (cm\\ :sup:`-1`))" #: ../../source/anphondir/inputanphon.rst:251 msgid "10.0" -msgstr "" +msgstr "10.0" #: ../../source/anphondir/inputanphon.rst:253 msgid "This variable is neglected when ``ISMEAR = -1``" -msgstr "" +msgstr "この変数は ``ISMEAR = -1`` のときには無視されます" #: ../../source/anphondir/inputanphon.rst:259 msgid "BCONNECT-tag = 0 | 1 | 2" -msgstr "" +msgstr "BCONNECT タグ = 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst msgid "Phonon band is saved without change (sorted in order of energy)" -msgstr "" +msgstr "フォノンバンドは変更されずに (エネルギー順にソートされて) 保存されます" #: ../../source/anphondir/inputanphon.rst msgid "Phonon band is connected by using the similarity of eigenvectors." -msgstr "" +msgstr "フォノンバンドは固有ベクトルの類似性を用いて接続されます。" #: ../../source/anphondir/inputanphon.rst msgid "Same as ``BCONNECT=1``. In addition, information about the connectivity is" -msgstr "" +msgstr "``BCONNECT=1`` と同じです。加えて、接続性に関する情報が" #: ../../source/anphondir/inputanphon.rst msgid "saved as ``PREFIX.connection``." -msgstr "" +msgstr "``PREFIX.connection`` として保存されます。" #: ../../source/anphondir/inputanphon.rst:272 msgid "The algorithm for connecting a band structure is described here_." -msgstr "" +msgstr "バンド構造を接続するアルゴリズムは here_ で説明されています。" #: ../../source/anphondir/inputanphon.rst:280 msgid "CLASSICAL-tag = 0 | 1" -msgstr "" +msgstr "CLASSICAL タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:283 msgid "Use quantum statistics (default)" -msgstr "" +msgstr "量子統計を使用します (デフォルト)" #: ../../source/anphondir/inputanphon.rst:284 msgid "Use classical statistics" -msgstr "" +msgstr "古典統計を使用します" #: ../../source/anphondir/inputanphon.rst:289 msgid "" @@ -921,83 +921,83 @@ msgid "" "occupation function, heat capacity, and mean square displacements are " "calculated using the classical formulae. This option may be useful when " "comparing the lattice dynamics and molecular dynamics results." -msgstr "" +msgstr "``CLASSICAL = 1`` の場合、占有関数、熱容量、平均二乗変位を含むすべての熱力学関数が古典的な公式を用いて計算されます。このオプションは、格子動力学と分子動力学の結果を比較する際に有用です。" #: ../../source/anphondir/inputanphon.rst:292 msgid "Comparison of quantum and classical values" -msgstr "" +msgstr "量子的な値と古典的な値の比較" #: ../../source/anphondir/inputanphon.rst:295 msgid "Function" -msgstr "" +msgstr "関数" #: ../../source/anphondir/inputanphon.rst:296 msgid "Quantum (``CLASSICAL = 0``)" -msgstr "" +msgstr "量子 (``CLASSICAL = 0``)" #: ../../source/anphondir/inputanphon.rst:297 msgid "Classical (``CLASSICAL = 1``)" -msgstr "" +msgstr "古典 (``CLASSICAL = 1``)" #: ../../source/anphondir/inputanphon.rst:298 msgid "Occupation number" -msgstr "" +msgstr "占有数" #: ../../source/anphondir/inputanphon.rst:299 #, python-brace-format msgid "" ":math:`\\displaystyle n_\\mathrm{B}=\\frac{1}{\\exp(\\beta\\hbar\\omega) " "- 1}`" -msgstr "" +msgstr ":math:`\\displaystyle n_\\mathrm{B}=\\frac{1}{\\exp(\\beta\\hbar\\omega) - 1}`" #: ../../source/anphondir/inputanphon.rst:300 #, python-brace-format msgid ":math:`\\displaystyle n_\\mathrm{C}=\\frac{1}{\\beta\\hbar\\omega}`" -msgstr "" +msgstr ":math:`\\displaystyle n_\\mathrm{C}=\\frac{1}{\\beta\\hbar\\omega}`" #: ../../source/anphondir/inputanphon.rst:301 msgid "Mode specific heat" -msgstr "" +msgstr "モード比熱" #: ../../source/anphondir/inputanphon.rst:302 msgid "" ":math:`\\displaystyle c_{q} = " "k_{\\mathrm{B}}\\left[\\frac{\\beta\\hbar\\omega_q}{2}\\mathrm{csch}\\bigg({\\frac{\\beta\\hbar\\omega_q}{2}}\\bigg)\\right]^2`" -msgstr "" +msgstr ":math:`\\displaystyle c_{q} = k_{\\mathrm{B}}\\left[\\frac{\\beta\\hbar\\omega_q}{2}\\mathrm{csch}\\bigg({\\frac{\\beta\\hbar\\omega_q}{2}}\\bigg)\\right]^2`" #: ../../source/anphondir/inputanphon.rst:303 msgid ":math:`\\displaystyle c_{q} = k_{\\mathrm{B}}`" -msgstr "" +msgstr ":math:`\\displaystyle c_{q} = k_{\\mathrm{B}}`" #: ../../source/anphondir/inputanphon.rst:304 msgid "MSD of normal mode :math:`\\braket{Q^{*}_qQ_q}`" -msgstr "" +msgstr "基準モードの平均二乗変位 (MSD) :math:`\\braket{Q^{*}_qQ_q}`" #: ../../source/anphondir/inputanphon.rst:305 msgid ":math:`\\displaystyle \\frac{\\hbar (1 + n_{\\mathrm{B}})}{2\\omega_q}`" -msgstr "" +msgstr ":math:`\\displaystyle \\frac{\\hbar (1 + n_{\\mathrm{B}})}{2\\omega_q}`" #: ../../source/anphondir/inputanphon.rst:306 msgid ":math:`\\displaystyle \\frac{1}{\\beta\\omega_{q}^{2}}`" -msgstr "" +msgstr ":math:`\\displaystyle \\frac{1}{\\beta\\omega_{q}^{2}}`" #: ../../source/anphondir/inputanphon.rst:314 msgid "" "TRISYM-tag : Flag to use symmetry operations to reduce the number of " "triples of :math:`k` points for self-energy calculations" -msgstr "" +msgstr "TRISYM タグ : 自己エネルギー計算において :math:`k` 点の三つ組の数を削減するために対称操作を使用するかどうかのフラグ" #: ../../source/anphondir/inputanphon.rst:317 msgid "Symmetry will not be used" -msgstr "" +msgstr "対称性は使用されません" #: ../../source/anphondir/inputanphon.rst:318 msgid "Use symmetry to reduce triples of :math:`k` points" -msgstr "" +msgstr "対称性を用いて :math:`k` 点の三つ組を削減します" #: ../../source/anphondir/inputanphon.rst:323 msgid "This variable is used only when ``MODE = RTA``." -msgstr "" +msgstr "この変数は ``MODE = RTA`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:327 msgid "" @@ -1005,32 +1005,32 @@ msgid "" "stored to the file ``PREFIX``.result needs to be averaged at points of " "degeneracy. For that purpose, a subsidiary program ``analyze_phonons.py``" " should be used." -msgstr "" +msgstr "``TRISYM = 1`` は計算コストを削減できますが、ファイル ``PREFIX``.result に保存されるフォノン線幅は縮退点で平均化する必要があります。そのためには、補助プログラム ``analyze_phonons.py`` を使用してください。" #: ../../source/anphondir/inputanphon.rst:335 msgid "RESTART-tag : Flag to restart the calculation when ``MODE = RTA``" -msgstr "" +msgstr "RESTART タグ : ``MODE = RTA`` のときに計算をリスタートするためのフラグ" #: ../../source/anphondir/inputanphon.rst:338 msgid "Calculate from scratch" -msgstr "" +msgstr "最初から計算します" #: ../../source/anphondir/inputanphon.rst:339 msgid "Restart from the existing file" -msgstr "" +msgstr "既存のファイルからリスタートします" #: ../../source/anphondir/inputanphon.rst:342 msgid "1 if there is a file named ``PREFIX``.result; 0 otherwise" -msgstr "" +msgstr "``PREFIX``.result という名前のファイルがある場合は 1、そうでない場合は 0" #: ../../source/anphondir/inputanphon.rst:348 msgid "\"&scph\"-field (Read only when ``MODE = SCPH``)" -msgstr "" +msgstr "\"&scph\" フィールド (``MODE = SCPH`` のときにのみ読み込まれます)" #: ../../source/anphondir/inputanphon.rst:352 #: ../../source/anphondir/inputanphon.rst:510 msgid "KMESH_INTERPOLATE-tag = k1, k2, k3" -msgstr "" +msgstr "KMESH_INTERPOLATE タグ = k1, k2, k3" #: ../../source/anphondir/inputanphon.rst:355 #: ../../source/anphondir/inputanphon.rst:366 @@ -1039,52 +1039,52 @@ msgstr "" #: ../../source/anphondir/inputanphon.rst:1117 #: ../../source/anphondir/inputanphon.rst:1184 msgid "Array of integers" -msgstr "" +msgstr "整数の配列" #: ../../source/anphondir/inputanphon.rst:356 msgid "" "In the iteration process of the SCPH equation, the interpolation is done " "using the :math:`k` mesh defined by ``KMESH_INTERPOLATE``." -msgstr "" +msgstr "SCPH 方程式の反復過程において、``KMESH_INTERPOLATE`` で定義される :math:`k` メッシュを用いて補間が行われます。" #: ../../source/anphondir/inputanphon.rst:363 msgid "KMESH_SCPH-tag = k1, k2, k3" -msgstr "" +msgstr "KMESH_SCPH タグ = k1, k2, k3" #: ../../source/anphondir/inputanphon.rst:367 msgid "" "This :math:`k` mesh is used for the inner loop of the SCPH equation. Each" " value of ``KMESH_SCPH`` must be equal to or a multiple of the number of " "``KMESH_INTERPOLATE`` in the same direction." -msgstr "" +msgstr "この :math:`k` メッシュは SCPH 方程式の内側ループに使用されます。``KMESH_SCPH`` の各値は、同じ方向の ``KMESH_INTERPOLATE`` の数と等しいか、その倍数でなければなりません。" #: ../../source/anphondir/inputanphon.rst:374 msgid "SELF_OFFDIAG-tag = 0 | 1" -msgstr "" +msgstr "SELF_OFFDIAG タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:377 msgid "" "Neglect the off-diagonal elements of the loop diagram in the SCPH " "calculation" -msgstr "" +msgstr "SCPH 計算においてループダイアグラムの非対角要素を無視します" #: ../../source/anphondir/inputanphon.rst:378 msgid "" "Consider the off-diagonal elements of the loop diagram in the SCPH " "calculation" -msgstr "" +msgstr "SCPH 計算においてループダイアグラムの非対角要素を考慮します" #: ../../source/anphondir/inputanphon.rst:383 msgid "``SELF_OFFDIAG = 1`` is more accurate, but expensive." -msgstr "" +msgstr "``SELF_OFFDIAG = 1`` はより正確ですが、計算コストが高くなります。" #: ../../source/anphondir/inputanphon.rst:389 msgid "TOL_SCPH-tag: Stopping criterion of the SCPH iteration" -msgstr "" +msgstr "TOL_SCPH タグ: SCPH 反復の停止基準" #: ../../source/anphondir/inputanphon.rst:391 msgid "1.0e-10" -msgstr "" +msgstr "1.0e-10" #: ../../source/anphondir/inputanphon.rst:393 msgid "" @@ -1094,222 +1094,222 @@ msgid "" "Here, :math:`\\Omega_{q}^{(i)}` is the anharmonic phonon frequency in the" " :math:`i`\\ th iteration and :math:`q` is the phonon modes at the " "irreducible momentum grid of ``KMESH_INTERPOLATE``." -msgstr "" +msgstr "SCPH 反復は、:math:`[\\frac{1}{N_{q}}\\sum_{q} (\\Omega_{q}^{(i)}-\\Omega_{q}^{(i-1)})^{2}]^{1/2}` < ``TOL_SCPH`` および :math:`(\\Omega_{q}^{(i)})^{2} \\geq 0 \\; (\\forall q)` の両方が満たされたときに停止します。ここで、:math:`\\Omega_{q}^{(i)}` は :math:`i`\\ 回目の反復における非調和フォノン振動数であり、:math:`q` は ``KMESH_INTERPOLATE`` の既約運動量グリッド上のフォノンモードです。" #: ../../source/anphondir/inputanphon.rst:399 msgid "MIXALPHA-tag: Mixing parameter used in the SCPH iteration" -msgstr "" +msgstr "MIXALPHA タグ: SCPH 反復で使用される混合パラメータ" #: ../../source/anphondir/inputanphon.rst:408 msgid "MAXITER-tag: Maximum number of the SCPH iteration" -msgstr "" +msgstr "MAXITER タグ: SCPH 反復の最大回数" #: ../../source/anphondir/inputanphon.rst:410 msgid "1000" -msgstr "" +msgstr "1000" #: ../../source/anphondir/inputanphon.rst:417 #: ../../source/anphondir/inputanphon.rst:549 msgid "LOWER_TEMP-tag = 0 | 1" -msgstr "" +msgstr "LOWER_TEMP タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:420 msgid "" "The SCPH iteration starts from ``TMIN`` and proceeds to ``TMAX``. (Raise " "the temperature)" -msgstr "" +msgstr "SCPH 反復は ``TMIN`` から開始して ``TMAX`` へと進みます。(温度を上げる)" #: ../../source/anphondir/inputanphon.rst:421 msgid "" "The SCPH iteration starts from ``TMAX`` and proceeds to ``TMIN``. (Lower " "the temperature)" -msgstr "" +msgstr "SCPH 反復は ``TMAX`` から開始して ``TMIN`` へと進みます。(温度を下げる)" #: ../../source/anphondir/inputanphon.rst:431 msgid "WARMSTART-tag = 0 | 1" -msgstr "" +msgstr "WARMSTART タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:434 msgid "SCPH iteration is initialized by harmonic frequencies and eigenvectors" -msgstr "" +msgstr "SCPH 反復は調和振動数と固有ベクトルによって初期化されます" #: ../../source/anphondir/inputanphon.rst:435 msgid "SCPH iteration is initialized by the solution of the previous temperature" -msgstr "" +msgstr "SCPH 反復は前の温度の解によって初期化されます" #: ../../source/anphondir/inputanphon.rst:440 msgid "``WARMSTART = 1`` usually improves the convergence." -msgstr "" +msgstr "``WARMSTART = 1`` は通常、収束を改善します。" #: ../../source/anphondir/inputanphon.rst:446 msgid "IALGO-tag = 0 | 1" -msgstr "" +msgstr "IALGO タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:449 msgid "MPI parallelization for the :math:`k` point" -msgstr "" +msgstr ":math:`k` 点に対する MPI 並列化" #: ../../source/anphondir/inputanphon.rst:450 msgid "MPI parallelization for the phonon branch" -msgstr "" +msgstr "フォノンブランチに対する MPI 並列化" #: ../../source/anphondir/inputanphon.rst:455 msgid "" "Use ``IALGO = 1`` when the primitive cell contains many atoms and the " "number of :math:`k` points is small." -msgstr "" +msgstr "基本セルに多数の原子が含まれ、:math:`k` 点の数が少ない場合は ``IALGO = 1`` を使用してください。" #: ../../source/anphondir/inputanphon.rst:461 msgid "RESTART_SCPH-tag = 0 | 1" -msgstr "" +msgstr "RESTART_SCPH タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:464 msgid "Perform a SCPH calculation from scratch" -msgstr "" +msgstr "SCPH 計算を最初から実行します" #: ../../source/anphondir/inputanphon.rst:465 msgid "Skip a SCPH iteration by loading a precalculated result" -msgstr "" +msgstr "事前に計算された結果を読み込んで SCPH 反復をスキップします" #: ../../source/anphondir/inputanphon.rst:468 msgid "" "1 if the file ``PREFIX.scph_dymat`` exists in the working directory; 0 " "otherwise" -msgstr "" +msgstr "作業ディレクトリに ``PREFIX.scph_dymat`` ファイルが存在する場合は 1、そうでない場合は 0" #: ../../source/anphondir/inputanphon.rst:476 msgid "BUBBLE-tag = 0 | 1" -msgstr "" +msgstr "BUBBLE タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:479 msgid "No bubble correction to the dynamical matrix" -msgstr "" +msgstr "動力学行列へのバブル補正を行いません" #: ../../source/anphondir/inputanphon.rst:480 msgid "Calculate bubble correction on top of the SCPH dynamical matrix" -msgstr "" +msgstr "SCPH 動力学行列に加えてバブル補正を計算します" #: ../../source/anphondir/inputanphon.rst:491 msgid "RELAX_STR-tag = 0 | 1 | 2 | 3" -msgstr "" +msgstr "RELAX_STR タグ = 0 | 1 | 2 | 3" #: ../../source/anphondir/inputanphon.rst:494 msgid "Don't relax the crystal structure (not supported when ``MODE = QHA``)." -msgstr "" +msgstr "結晶構造を緩和しません (``MODE = QHA`` のときはサポートされません)。" #: ../../source/anphondir/inputanphon.rst:495 #: ../../source/anphondir/inputanphon.rst:536 msgid "Relax atomic positions." -msgstr "" +msgstr "原子位置を緩和します。" #: ../../source/anphondir/inputanphon.rst:496 #: ../../source/anphondir/inputanphon.rst:537 msgid "Relax both atomic positions and the shape of the unit cell." -msgstr "" +msgstr "原子位置と単位胞の形状の両方を緩和します。" #: ../../source/anphondir/inputanphon.rst:497 #: ../../source/anphondir/inputanphon.rst:538 msgid "Lowest-order perturbation theory (not supported when ``MODE = SCPH``)." -msgstr "" +msgstr "最低次の摂動論 (``MODE = SCPH`` のときはサポートされません)。" #: ../../source/anphondir/inputanphon.rst:506 msgid "\"&qha\"-field (Read only when ``MODE = QHA``)" -msgstr "" +msgstr "\"&qha\" フィールド (``MODE = QHA`` のときにのみ読み込まれます)" #: ../../source/anphondir/inputanphon.rst:514 msgid "" "In the structural optimization based on quasiharmonic approximation " "(QHA), the interpolation is done using the :math:`k` mesh defined by " "``KMESH_INTERPOLATE``." -msgstr "" +msgstr "準調和近似 (quasiharmonic approximation, QHA) に基づく構造最適化において、``KMESH_INTERPOLATE`` で定義される :math:`k` メッシュを用いて補間が行われます。" #: ../../source/anphondir/inputanphon.rst:522 msgid "KMESH_QHA-tag = k1, k2, k3" -msgstr "" +msgstr "KMESH_QHA タグ = k1, k2, k3" #: ../../source/anphondir/inputanphon.rst:526 msgid "" "This :math:`k` mesh is used for the QHA-based structural optimization. " "Each value of ``KMESH_QHA`` must be equal to or a multiple of the number " "of ``KMESH_INTERPOLATE`` in the same direction." -msgstr "" +msgstr "この :math:`k` メッシュは QHA に基づく構造最適化に使用されます。``KMESH_QHA`` の各値は、同じ方向の ``KMESH_INTERPOLATE`` の数と等しいか、その倍数でなければなりません。" #: ../../source/anphondir/inputanphon.rst:533 msgid "RELAX_STR-tag = 1 | 2 | 3" -msgstr "" +msgstr "RELAX_STR タグ = 1 | 2 | 3" #: ../../source/anphondir/inputanphon.rst:543 msgid "``RELAX_STR = 0`` is not supported when ``MODE = QHA``." -msgstr "" +msgstr "``MODE = QHA`` のとき、``RELAX_STR = 0`` はサポートされません。" #: ../../source/anphondir/inputanphon.rst:552 msgid "" "The structural optimization starts from ``TMIN`` and proceeds to " "``TMAX``. (Raise the temperature)" -msgstr "" +msgstr "構造最適化は ``TMIN`` から開始して ``TMAX`` へと進みます。(温度を上げる)" #: ../../source/anphondir/inputanphon.rst:553 msgid "" "The structural optimization starts from ``TMAX`` and proceeds to " "``TMIN``. (Lower the temperature)" -msgstr "" +msgstr "構造最適化は ``TMAX`` から開始して ``TMIN`` へと進みます。(温度を下げる)" #: ../../source/anphondir/inputanphon.rst:563 msgid "QHA_SCHEME-tag = 0 | 1 | 2" -msgstr "" +msgstr "QHA_SCHEME タグ = 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst:566 msgid "Full optimization within QHA." -msgstr "" +msgstr "QHA 内での完全最適化。" #: ../../source/anphondir/inputanphon.rst:567 msgid "zero-static internal stress approximation (ZSISA)." -msgstr "" +msgstr "ゼロ静的内部応力近似 (zero-static internal stress approximation, ZSISA)。" #: ../../source/anphondir/inputanphon.rst:568 msgid "volumetric ZSISA (v-ZSISA)." -msgstr "" +msgstr "体積 ZSISA (volumetric ZSISA, v-ZSISA)。" #: ../../source/anphondir/inputanphon.rst:574 msgid "This option is used only when ``mode = QHA`` and ``RELAX_STR = 2``." -msgstr "" +msgstr "このオプションは ``mode = QHA`` かつ ``RELAX_STR = 2`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:581 msgid "\"&relax\"-field (Read only when ``RELAX_STR != 0``)" -msgstr "" +msgstr "\"&relax\" フィールド (``RELAX_STR != 0`` のときにのみ読み込まれます)" #: ../../source/anphondir/inputanphon.rst:585 msgid "RELAX_ALGO-tag = 1 | 2 | 3" -msgstr "" +msgstr "RELAX_ALGO タグ = 1 | 2 | 3" #: ../../source/anphondir/inputanphon.rst:588 msgid "Steepest descent (not recommended)" -msgstr "" +msgstr "最急降下法 (推奨されません)" #: ../../source/anphondir/inputanphon.rst:589 msgid "Newton-like method" -msgstr "" +msgstr "ニュートン型の方法" #: ../../source/anphondir/inputanphon.rst:590 msgid "BFGS + GDIIS" -msgstr "" +msgstr "BFGS + GDIIS" #: ../../source/anphondir/inputanphon.rst:596 msgid "" "Algorithm to update the crystal structure in structural optimization. " "This option is used only when ``RELAX_STR = 1, 2``. ``RELAX_ALGO = 1`` " "works properly only when the unit cell is fixed (``RELAX_STR = 1``)." -msgstr "" +msgstr "構造最適化において結晶構造を更新するアルゴリズム。このオプションは ``RELAX_STR = 1, 2`` のときにのみ使用されます。``RELAX_ALGO = 1`` は単位胞が固定されている (``RELAX_STR = 1``) ときにのみ正しく動作します。" #: ../../source/anphondir/inputanphon.rst:604 msgid "" "ALPHA_STEEPEST_DECENT-tag: Coefficient of steepest descent in structural " "optimization" -msgstr "" +msgstr "ALPHA_STEEPEST_DECENT タグ: 構造最適化における最急降下法の係数" #: ../../source/anphondir/inputanphon.rst:606 msgid "1.0e4" -msgstr "" +msgstr "1.0e4" #: ../../source/anphondir/inputanphon.rst:609 #, python-brace-format @@ -1317,30 +1317,30 @@ msgid "" ":math:`\\alpha` coefficient in structural optimization with the steepest-" "descent algorithm. The unit is [:math:`m_e a_B^2/(2\\text{Ry})`]. This " "option is used only when ``RELAX_ALGO = 1``." -msgstr "" +msgstr "最急降下法アルゴリズムによる構造最適化における :math:`\\alpha` 係数。単位は [:math:`m_e a_B^2/(2\\text{Ry})`] です。このオプションは ``RELAX_ALGO = 1`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:617 msgid "MAX_STR_ITER-tag: Maximum number of structure updates." -msgstr "" +msgstr "MAX_STR_ITER タグ: 構造更新の最大回数。" #: ../../source/anphondir/inputanphon.rst:619 msgid "100" -msgstr "" +msgstr "100" #: ../../source/anphondir/inputanphon.rst:622 #: ../../source/anphondir/inputanphon.rst:659 msgid "This option is used only when ``RELAX_STR = 1, 2``." -msgstr "" +msgstr "このオプションは ``RELAX_STR = 1, 2`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:628 msgid "" "ADD_HESS_DIAG-tag: Correction to the estimated Hessian of free energy in " "units of kayser (cm\\ :sup:`-1`)" -msgstr "" +msgstr "ADD_HESS_DIAG タグ: 推定された自由エネルギーのヘッシアンに対する補正 (単位: カイザー (cm\\ :sup:`-1`))" #: ../../source/anphondir/inputanphon.rst:630 msgid "100.0" -msgstr "" +msgstr "100.0" #: ../../source/anphondir/inputanphon.rst:633 msgid "" @@ -1350,72 +1350,72 @@ msgid "" "robust in the presence of soft modes near the structural phase " "transition, but setting large values will make the convergence slower. " "This option is used only when ``RELAX_ALGO = 2``." -msgstr "" +msgstr "``ADD_HESS_DIAG`` の二乗が、構造最適化で結晶構造を更新するために使用される推定ヘッシアンの対角成分に加えられます。``ADD_HESS_DIAG`` は構造相転移近傍のソフトモードが存在する場合に計算をより安定にしますが、大きな値を設定すると収束が遅くなります。このオプションは ``RELAX_ALGO = 2`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:642 msgid "" "COORD_CONV_TOL-tag: Threshold of convergence for atomic positions in " "structural optimization." -msgstr "" +msgstr "COORD_CONV_TOL タグ: 構造最適化における原子位置の収束しきい値。" #: ../../source/anphondir/inputanphon.rst:644 #: ../../source/anphondir/inputanphon.rst:667 msgid "1.0e-5" -msgstr "" +msgstr "1.0e-5" #: ../../source/anphondir/inputanphon.rst:647 msgid "" "The value is interpreted in units of Bohr. This option is used only when " "``RELAX_STR = 1, 2``." -msgstr "" +msgstr "この値は Bohr 単位で解釈されます。このオプションは ``RELAX_STR = 1, 2`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:654 msgid "" "MIXBETA_COORD-tag: Mixing coefficient for atomic positions in structure " "updates." -msgstr "" +msgstr "MIXBETA_COORD タグ: 構造更新における原子位置の混合係数。" #: ../../source/anphondir/inputanphon.rst:656 #: ../../source/anphondir/inputanphon.rst:678 msgid "0.5" -msgstr "" +msgstr "0.5" #: ../../source/anphondir/inputanphon.rst:665 #, python-brace-format msgid "" "CELL_CONV_TOL-tag: Threshold of convergence for displacement gradient " "tensor :math:`u_{\\mu \\nu}` in structural optimization." -msgstr "" +msgstr "CELL_CONV_TOL タグ: 構造最適化における変位勾配テンソル :math:`u_{\\mu \\nu}` の収束しきい値。" #: ../../source/anphondir/inputanphon.rst:670 #: ../../source/anphondir/inputanphon.rst:681 msgid "This option is used only when ``RELAX_STR = 2``." -msgstr "" +msgstr "このオプションは ``RELAX_STR = 2`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:676 #, python-brace-format msgid "" "MIXBETA_CELL-tag: Mixing coefficient for displacement gradient tensor " ":math:`u_{\\mu \\nu}` in structure updates." -msgstr "" +msgstr "MIXBETA_CELL タグ: 構造更新における変位勾配テンソル :math:`u_{\\mu \\nu}` の混合係数。" #: ../../source/anphondir/inputanphon.rst:687 msgid "SET_INIT_STR-tag = 1 | 2 | 3" -msgstr "" +msgstr "SET_INIT_STR タグ = 1 | 2 | 3" #: ../../source/anphondir/inputanphon.rst:690 msgid "Set initial structure from the input file at each temperature." -msgstr "" +msgstr "各温度で入力ファイルから初期構造を設定します。" #: ../../source/anphondir/inputanphon.rst:691 msgid "Start from the crystal structure of the previous temperature." -msgstr "" +msgstr "前の温度の結晶構造から開始します。" #: ../../source/anphondir/inputanphon.rst:692 msgid "" "Start from the crystal structure of the previous temperature in low-" "symmetry phase." -msgstr "" +msgstr "低対称相における前の温度の結晶構造から開始します。" #: ../../source/anphondir/inputanphon.rst:698 msgid "" @@ -1429,13 +1429,13 @@ msgid "" " previous temperature. The criterion to distinguish low-symmetry and " "high-symmetry phases is explained in :ref:`COOLING_U0_THR " "`." -msgstr "" +msgstr "このオプションは、異なる温度における構造最適化の初期構造の設定方法を指定します。このオプションは ``RELAX_STR = 1, 2`` のときに使用されます。すべてのオプションにおいて、初期温度での初期構造は入力ファイルから設定されます。入力ファイルの初期構造は ``&strain`` フィールドと ``&displace`` フィールドから読み込まれます。``SET_INIT_STR = 3`` の場合、前の温度で結晶構造が高対称相に収束したときには、入力ファイルからの初期変位が使用されます。低対称相と高対称相を区別する基準は :ref:`COOLING_U0_THR ` で説明されています。" #: ../../source/anphondir/inputanphon.rst:708 msgid "" "COOLING_U0_INDEX-tag = 0 | 1 | ... | 3N-1 (N : the number of atoms in the" " unit cell)" -msgstr "" +msgstr "COOLING_U0_INDEX タグ = 0 | 1 | ... | 3N-1 (N : 単位胞内の原子数)" #: ../../source/anphondir/inputanphon.rst:713 msgid "" @@ -1444,17 +1444,17 @@ msgid "" "where both indices are zero-indexed. See the description of " ":ref:`COOLING_U0_THR ` for details. This option is" " used only when ``SET_INIT_STR = 3``." -msgstr "" +msgstr ":math:`3\\times\\alpha + \\mu` として指定します。ここで、:math:`\\alpha` は基本セル内の原子インデックス、:math:`\\mu` は xyz インデックスであり、いずれのインデックスもゼロから始まります。詳細は :ref:`COOLING_U0_THR ` の説明を参照してください。このオプションは ``SET_INIT_STR = 3`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:721 msgid "" "COOLING_U0_THR-tag: Threshold to judge high-symmetry phase in structural " "optimization [Bohr]." -msgstr "" +msgstr "COOLING_U0_THR タグ: 構造最適化において高対称相を判定するためのしきい値 [Bohr]。" #: ../../source/anphondir/inputanphon.rst:723 msgid "0.001" -msgstr "" +msgstr "0.001" #: ../../source/anphondir/inputanphon.rst:726 #, python-brace-format @@ -1464,44 +1464,44 @@ msgid "" "is useful in cooling calculations because small displacements from the " "high-symmetry structure are required to induce spontaneous symmetry " "breaking. This option is used only when ``SET_INIT_STR = 3``." -msgstr "" +msgstr ":math:`u^{(0)}` [``COOLING_U0_INDEX``] < ``COOLING_U0_THR`` の場合、結晶構造は高対称相に戻ったと判定されます。このオプションは、自発的対称性の破れを誘起するために高対称構造からの小さな変位が必要となるため、冷却計算において有用です。このオプションは ``SET_INIT_STR = 3`` のときにのみ使用されます。" #: ../../source/anphondir/inputanphon.rst:735 msgid "STAT_PRESSURE-tag: Hydrostatic pressure in GPa." -msgstr "" +msgstr "STAT_PRESSURE タグ: 静水圧 (単位: GPa)。" #: ../../source/anphondir/inputanphon.rst:737 msgid "0.0" -msgstr "" +msgstr "0.0" #: ../../source/anphondir/inputanphon.rst:744 msgid "RENORM_2TO1ST-tag = 0 | 1 | 2" -msgstr "" +msgstr "RENORM_2TO1ST タグ = 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst:747 #: ../../source/anphondir/inputanphon.rst:770 msgid "Set zero." -msgstr "" +msgstr "ゼロに設定します。" #: ../../source/anphondir/inputanphon.rst:748 msgid "Real-space IFC renormalization. (not recommended)" -msgstr "" +msgstr "実空間での原子間力定数の繰り込み。(推奨されません)" #: ../../source/anphondir/inputanphon.rst:749 msgid "Finite difference method with respect to strain." -msgstr "" +msgstr "ひずみに関する有限差分法。" #: ../../source/anphondir/inputanphon.rst:755 msgid "" "This option specifies the method to calculate first-order derivatives of " "first-order IFCs with respect to strain" -msgstr "" +msgstr "このオプションは、ひずみに関する 1 次の原子間力定数の 1 階微分を計算する方法を指定します" #: ../../source/anphondir/inputanphon.rst:757 msgid "" ":math:`\\frac{\\partial \\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 " "\\nu_1} }`." -msgstr "" +msgstr ":math:`\\frac{\\partial \\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 \\nu_1} }`。" #: ../../source/anphondir/inputanphon.rst:759 msgid "" @@ -1510,22 +1510,22 @@ msgid "" "not checked in the program ANPHON. ``RENORM_2TO1ST = 0`` can be used for " "high-symmetry materials in which strain-force coupling is zero, which the" " user needs to confirm." -msgstr "" +msgstr "このオプションは ``RELAX_STR = 2, 3`` のときにのみ使用されます。``RENORM_2TO1ST = 1`` は原子間力定数に回転不変性を要求しますが、これはプログラム ANPHON ではチェックされないことに注意してください。``RENORM_2TO1ST = 0`` は、ひずみ-力の結合がゼロである高対称物質に対して使用できますが、これはユーザーが確認する必要があります。" #: ../../source/anphondir/inputanphon.rst:767 msgid "RENORM_34TO1ST-tag = 0 | 1" -msgstr "" +msgstr "RENORM_34TO1ST タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:771 #: ../../source/anphondir/inputanphon.rst:792 msgid "Real-space IFC renormalization." -msgstr "" +msgstr "実空間での原子間力定数の繰り込み。" #: ../../source/anphondir/inputanphon.rst:777 msgid "" "This option specifies the method to calculate second and higher-order " "derivatives of first-order IFCs with respect to strain." -msgstr "" +msgstr "このオプションは、ひずみに関する 1 次の原子間力定数の 2 階以上の微分を計算する方法を指定します。" #: ../../source/anphondir/inputanphon.rst:779 msgid "" @@ -1533,38 +1533,38 @@ msgid "" "\\nu_1} \\partial u_{\\mu_2 \\nu_2}}`, :math:`\\frac{\\partial^3 " "\\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 " "\\nu_2} \\partial u_{\\mu_3 \\nu_3}}`" -msgstr "" +msgstr ":math:`\\frac{\\partial^2 \\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 \\nu_2}}`、:math:`\\frac{\\partial^3 \\Phi_{\\mu}(0\\alpha)}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 \\nu_2} \\partial u_{\\mu_3 \\nu_3}}`" #: ../../source/anphondir/inputanphon.rst:782 msgid "" "This option is used only when ``RELAX_STR = 2, 3``. Note that " "``RENORM_34TO1ST = 1`` requires rotational invariance on IFCs, which the " "user needs to confirm." -msgstr "" +msgstr "このオプションは ``RELAX_STR = 2, 3`` のときにのみ使用されます。``RENORM_34TO1ST = 1`` は原子間力定数に回転不変性を要求しますが、これはユーザーが確認する必要があることに注意してください。" #: ../../source/anphondir/inputanphon.rst:789 msgid "RENORM_3TO2ND-tag = 1 | 2 | 3" -msgstr "" +msgstr "RENORM_3TO2ND タグ = 1 | 2 | 3" #: ../../source/anphondir/inputanphon.rst:793 msgid "Finite difference method (Read input from all six strain patterns)." -msgstr "" +msgstr "有限差分法 (6 つすべてのひずみパターンから入力を読み込みます)。" #: ../../source/anphondir/inputanphon.rst:794 msgid "Finite difference method (Read input from specified strain patterns)." -msgstr "" +msgstr "有限差分法 (指定されたひずみパターンから入力を読み込みます)。" #: ../../source/anphondir/inputanphon.rst:800 msgid "" "This option specifies the method to calculate first-order derivatives of " "harmonic IFCs with respect to strain." -msgstr "" +msgstr "このオプションは、ひずみに関する調和の原子間力定数の 1 階微分を計算する方法を指定します。" #: ../../source/anphondir/inputanphon.rst:802 msgid "" ":math:`\\frac{\\partial \\Phi_{\\mu_1 \\mu_2}(0\\alpha_1, R " "\\alpha_2)}{\\partial u_{\\mu \\nu}}`" -msgstr "" +msgstr ":math:`\\frac{\\partial \\Phi_{\\mu_1 \\mu_2}(0\\alpha_1, R \\alpha_2)}{\\partial u_{\\mu \\nu}}`" #: ../../source/anphondir/inputanphon.rst:804 msgid "" @@ -1572,25 +1572,25 @@ msgid "" "``RENORM_3TO2ND = 3``, the entries of the rotation matrices of ALL the " "space-group operations must be either 0 or :math:`\\pm` 1 in Cartesian " "representation." -msgstr "" +msgstr "このオプションは ``RELAX_STR = 2, 3`` のときにのみ使用されます。``RENORM_3TO2ND = 3`` を使用するには、すべての空間群操作の回転行列の要素がデカルト表現において 0 または :math:`\\pm` 1 のいずれかでなければなりません。" #: ../../source/anphondir/inputanphon.rst:811 msgid "STRAIN_IFC_DIR-tag: Directory name of the inputs of strain-IFC couplings." -msgstr "" +msgstr "STRAIN_IFC_DIR タグ: ひずみ-原子間力定数結合の入力のディレクトリ名。" #: ../../source/anphondir/inputanphon.rst:816 msgid "" "When ``RENORM_2TO1ST = 2`` or ``RENORM_3TO2ND = 3``, the input files of " "the strain-IFC couplings must be given properly in this directory." -msgstr "" +msgstr "``RENORM_2TO1ST = 2`` または ``RENORM_3TO2ND = 3`` の場合、ひずみ-原子間力定数結合の入力ファイルをこのディレクトリに適切に配置する必要があります。" #: ../../source/anphondir/inputanphon.rst:823 msgid "\"&cell\"-field" -msgstr "" +msgstr "\"&cell\" フィールド" #: ../../source/anphondir/inputanphon.rst:825 msgid "Please specify the cell parameters of the *primitive cell* as::" -msgstr "" +msgstr "*基本セル* のセルパラメータを以下のように指定してください::" #: ../../source/anphondir/inputanphon.rst:834 #, python-brace-format @@ -1599,7 +1599,7 @@ msgid "" "(a_{11}, a_{12}, a_{13})`, :math:`\\vec{a}_{2} = a \\times (a_{21}, " "a_{22}, a_{23})`, and :math:`\\vec{a}_{3} = a \\times (a_{31}, a_{32}, " "a_{33})`." -msgstr "" +msgstr "このとき、セルパラメータは :math:`\\vec{a}_{1} = a \\times (a_{11}, a_{12}, a_{13})`、:math:`\\vec{a}_{2} = a \\times (a_{21}, a_{22}, a_{23})`、:math:`\\vec{a}_{3} = a \\times (a_{31}, a_{32}, a_{33})` で与えられます。" #: ../../source/anphondir/inputanphon.rst:839 #, python-brace-format @@ -1608,89 +1608,89 @@ msgid "" " the program *alm*. For example, if one used :math:`a = 20.4 a_{0}` for a" " 2x2x2 supercell of Si, one should use :math:`a = 10.2 a_{0}` here for " "the primitive cell." -msgstr "" +msgstr "格子定数 :math:`a` はプログラム *alm* で使用した値と整合していなければなりません。たとえば、Si の 2x2x2 スーパーセルに対して :math:`a = 20.4 a_{0}` を使用した場合、ここでは基本セルに対して :math:`a = 10.2 a_{0}` を使用する必要があります。" #: ../../source/anphondir/inputanphon.rst:846 msgid "\"&kpoint\"-field" -msgstr "" +msgstr "\"&kpoint\" フィールド" #: ../../source/anphondir/inputanphon.rst:848 msgid "" "This entry field is used to specify the list of :math:`k` points to be " "calculated. The first entry **KPMODE** specifies the types of calculation" " which is followed by detailed entries." -msgstr "" +msgstr "このエントリーフィールドは、計算する :math:`k` 点のリストを指定するために使用されます。最初のエントリー **KPMODE** は計算の種類を指定し、その後に詳細なエントリーが続きます。" #: ../../source/anphondir/inputanphon.rst:851 msgid "**KPMODE = 0** : Calculate phonon frequencies at given :math:`k` points" -msgstr "" +msgstr "**KPMODE = 0** : 与えられた :math:`k` 点でフォノン振動数を計算します" #: ../../source/anphondir/inputanphon.rst:853 msgid "" "For example, if one wants to calculate phonon frequencies at Gamma (0, 0," " 0) and X (0, 1/2, 1/2) of an FCC crystal, the ``&kpoint`` entry should " "be written as ::" -msgstr "" +msgstr "たとえば、FCC 結晶のガンマ点 (0, 0, 0) と X 点 (0, 1/2, 1/2) でフォノン振動数を計算したい場合、``&kpoint`` エントリーは次のように記述します::" #: ../../source/anphondir/inputanphon.rst:863 msgid "**KPMODE = 1** : Band dispersion calculation" -msgstr "" +msgstr "**KPMODE = 1** : バンド分散計算" #: ../../source/anphondir/inputanphon.rst:865 msgid "" "For example, if one wants to calculate phonon dispersion relations along " "G\\-K\\-X\\-G\\-L of a FCC crystal, the ``&kpoint`` entry should be " "written as follows::" -msgstr "" +msgstr "たとえば、FCC 結晶の G\\-K\\-X\\-G\\-L に沿ってフォノン分散関係を計算したい場合、``&kpoint`` エントリーは次のように記述します::" #: ../../source/anphondir/inputanphon.rst:876 msgid "" "The 1st and 5th columns specify the character of Brillouin zone edges, " "which are followed by fractional coordinates of each point. The last " "column indicates the number of sampling points." -msgstr "" +msgstr "第 1 列と第 5 列はブリルアンゾーンの端点の記号を指定し、その後に各点の分数座標が続きます。最後の列はサンプリング点の数を示します。" #: ../../source/anphondir/inputanphon.rst:880 msgid "" "**KPMODE = 2** : Uniform :math:`k` grid for phonon DOS and thermal " "conductivity" -msgstr "" +msgstr "**KPMODE = 2** : フォノン状態密度 (DOS) と熱伝導率のための一様な :math:`k` グリッド" #: ../../source/anphondir/inputanphon.rst:882 msgid "" "In order to perform a calculation with 20x20x20 :math:`k` grid, the entry" " should be ::" -msgstr "" +msgstr "20x20x20 の :math:`k` グリッドで計算を実行するには、エントリーは次のようにします::" #: ../../source/anphondir/inputanphon.rst:893 msgid "\"&strain\"-field (Read only when ``RELAX_STR = 2``)" -msgstr "" +msgstr "\"&strain\" フィールド (``RELAX_STR = 2`` のときにのみ読み込まれます)" #: ../../source/anphondir/inputanphon.rst:895 #, python-brace-format msgid "" "Please specify the initial displacement gradient tensor :math:`u_{\\mu " "\\nu}` for structural optimization as ::" -msgstr "" +msgstr "構造最適化のための初期変位勾配テンソル :math:`u_{\\mu \\nu}` を以下のように指定してください::" #: ../../source/anphondir/inputanphon.rst:903 msgid "Note that the user needs to give a symmetric matrix." -msgstr "" +msgstr "ユーザーは対称行列を与える必要があることに注意してください。" #: ../../source/anphondir/inputanphon.rst:906 msgid "\"&displace\"-field (Read only when ``RELAX_STR = 1, 2``)" -msgstr "" +msgstr "\"&displace\" フィールド (``RELAX_STR = 1, 2`` のときにのみ読み込まれます)" #: ../../source/anphondir/inputanphon.rst:908 #, python-brace-format msgid "" "Please specify the initial atomic displacements :math:`u^{(0)}_{\\alpha " "\\mu}` [Bohr]." -msgstr "" +msgstr "初期原子変位 :math:`u^{(0)}_{\\alpha \\mu}` [Bohr] を指定してください。" #: ../../source/anphondir/inputanphon.rst:910 msgid "**DISPMODE = 0** : Fractional coordinate representation" -msgstr "" +msgstr "**DISPMODE = 0** : 分数座標表現" #: ../../source/anphondir/inputanphon.rst:912 msgid "" @@ -1700,208 +1700,208 @@ msgid "" " field is used only for transforming the input to the real space " "representation. Thus, the unit cell here does not need to be commensurate" " with the primitive cell or some supercells." -msgstr "" +msgstr "``&displace`` エントリーは次のように記述します。DISPMODE (= 0) の後の最初の 4 行は単位胞を指定し、その書式は ``&cell`` フィールドと同じです。``&displace`` フィールドの単位胞は、入力を実空間表現に変換するためにのみ使用されることに注意してください。したがって、ここでの単位胞は基本セルや何らかのスーパーセルと整合 (commensurate) している必要はありません。" #: ../../source/anphondir/inputanphon.rst:916 msgid "" "u_ij is the j-th component of the displacement of i-th atom in the " "primitive cell in fractional coordinate representation. ::" -msgstr "" +msgstr "u_ij は、分数座標表現における基本セル内の i 番目の原子の変位の j 番目の成分です。::" #: ../../source/anphondir/inputanphon.rst:929 msgid "**DISPMODE = 1** : Cartesian coordinate representation" -msgstr "" +msgstr "**DISPMODE = 1** : デカルト座標表現" #: ../../source/anphondir/inputanphon.rst:931 msgid "" "Each line after DISPMODE (= 1) specifies the initial atomic displacement " "in Cartesian representation. u_ij is the j component of the displacement " "of i-th atom in the primitive cell. ::" -msgstr "" +msgstr "DISPMODE (= 1) の後の各行は、デカルト表現における初期原子変位を指定します。u_ij は基本セル内の i 番目の原子の変位の j 成分です。::" #: ../../source/anphondir/inputanphon.rst:943 msgid "\"&analysis\"-field" -msgstr "" +msgstr "\"&analysis\" フィールド" #: ../../source/anphondir/inputanphon.rst:947 msgid "GRUNEISEN-tag = 0 | 1" -msgstr "" +msgstr "GRUNEISEN タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:950 msgid "Gr\\ |umulaut_u|\\ neisen parameters will not be calculated" -msgstr "" +msgstr "Gr\\ |umulaut_u|\\ neisen パラメータは計算されません" #: ../../source/anphondir/inputanphon.rst:951 msgid "Gr\\ |umulaut_u|\\ neisen parameters will be stored" -msgstr "" +msgstr "Gr\\ |umulaut_u|\\ neisen パラメータが保存されます" #: ../../source/anphondir/inputanphon.rst:956 msgid "" "When ``MODE = phonons`` and ``GRUNEISEN = 1``, Gr\\ |umulaut_u|\\ neisen " "parameters will be stored in ``PREFIX``.gruneisen (*KPMODE* = 1) or " "``PREFIX``.gru_all (*KPMODE* = 2)." -msgstr "" +msgstr "``MODE = phonons`` かつ ``GRUNEISEN = 1`` の場合、Gr\\ |umulaut_u|\\ neisen パラメータは ``PREFIX``.gruneisen (*KPMODE* = 1) または ``PREFIX``.gru_all (*KPMODE* = 2) に保存されます。" #: ../../source/anphondir/inputanphon.rst:960 msgid "" "To compute Gr\\ |umulaut_u|\\ neisen parameters, cubic force constants " "must be contained in the ``FCSFILE`` file." -msgstr "" +msgstr "Gr\\ |umulaut_u|\\ neisen パラメータを計算するには、3 次の力定数が ``FCSFILE`` ファイルに含まれていなければなりません。" #: ../../source/anphondir/inputanphon.rst:967 msgid "PRINTEVEC-tag = 0 | 1" -msgstr "" +msgstr "PRINTEVEC タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:970 msgid "Do not print phonon eigenvectors" -msgstr "" +msgstr "フォノン固有ベクトルを出力しません" #: ../../source/anphondir/inputanphon.rst:971 msgid "Print phonon eigenvectors in the ``PREFIX``.evec file" -msgstr "" +msgstr "フォノン固有ベクトルを ``PREFIX``.evec ファイルに出力します" #: ../../source/anphondir/inputanphon.rst:981 msgid "PRINTXSF-tag = 0 | 1" -msgstr "" +msgstr "PRINTXSF タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:984 msgid "Do not save an AXSF file" -msgstr "" +msgstr "AXSF ファイルを保存しません" #: ../../source/anphondir/inputanphon.rst:985 msgid "Create an AXSF file ``PREFIX``.axsf" -msgstr "" +msgstr "AXSF ファイル ``PREFIX``.axsf を作成します" #: ../../source/anphondir/inputanphon.rst:990 msgid "" "This is to visualize the direction of vibrational modes at gamma (0, 0, " "0) by XCrySDen. This option is valid only when ``MODE = phonons``." -msgstr "" +msgstr "これは、ガンマ点 (0, 0, 0) における振動モードの方向を XCrySDen で可視化するためのものです。このオプションは ``MODE = phonons`` のときにのみ有効です。" #: ../../source/anphondir/inputanphon.rst:997 msgid "PRINTVEL-tag = 0 | 1" -msgstr "" +msgstr "PRINTVEL タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1000 msgid "Do not print group velocity" -msgstr "" +msgstr "群速度を出力しません" #: ../../source/anphondir/inputanphon.rst:1001 msgid "Store phonon velocities to a file" -msgstr "" +msgstr "フォノン速度をファイルに保存します" #: ../../source/anphondir/inputanphon.rst:1006 msgid "" "When ``MODE = phonons`` and ``PRINTVEL = 1``, group velocities of phonons" " will be stored in ``PREFIX``.phvel (*KPMODE* = 1) or " "``PREFIX``.phvel_all (*KPMODE* = 2)." -msgstr "" +msgstr "``MODE = phonons`` かつ ``PRINTVEL = 1`` の場合、フォノンの群速度は ``PREFIX``.phvel (*KPMODE* = 1) または ``PREFIX``.phvel_all (*KPMODE* = 2) に保存されます。" #: ../../source/anphondir/inputanphon.rst:1012 msgid "PRINTMSD-tag = 0 | 1" -msgstr "" +msgstr "PRINTMSD タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1015 msgid "Do not print mean-square-displacement (MSD) of atoms" -msgstr "" +msgstr "原子の平均二乗変位 (MSD) を出力しません" #: ../../source/anphondir/inputanphon.rst:1016 msgid "Save MSD of atoms to the file ``PREFIX``.msd" -msgstr "" +msgstr "原子の平均二乗変位 (MSD) を ``PREFIX``.msd ファイルに保存します" #: ../../source/anphondir/inputanphon.rst:1021 #: ../../source/anphondir/inputanphon.rst:1036 #: ../../source/anphondir/inputanphon.rst:1051 #: ../../source/anphondir/inputanphon.rst:1073 msgid "This flag is available only when ``MODE = phonons`` and *KPMODE* = 2." -msgstr "" +msgstr "このフラグは ``MODE = phonons`` かつ *KPMODE* = 2 のときにのみ利用可能です。" #: ../../source/anphondir/inputanphon.rst:1027 msgid "PDOS-tag = 0 | 1" -msgstr "" +msgstr "PDOS タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1030 msgid "Only the total DOS will be printed in ``PREFIX``.dos" -msgstr "" +msgstr "全状態密度 (DOS) のみが ``PREFIX``.dos に出力されます" #: ../../source/anphondir/inputanphon.rst:1031 msgid "Atom-projected phonon DOS will be stored in ``PREFIX``.dos" -msgstr "" +msgstr "原子射影フォノン状態密度 (DOS) が ``PREFIX``.dos に保存されます" #: ../../source/anphondir/inputanphon.rst:1042 msgid "TDOS-tag = 0 | 1" -msgstr "" +msgstr "TDOS タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1045 msgid "Do not compute two-phonon DOS" -msgstr "" +msgstr "2 フォノン状態密度 (DOS) を計算しません" #: ../../source/anphondir/inputanphon.rst:1046 msgid "Two-phonon DOSs will be stored in ``PREFIX``.tdos" -msgstr "" +msgstr "2 フォノン状態密度 (DOS) が ``PREFIX``.tdos に保存されます" #: ../../source/anphondir/inputanphon.rst:1055 msgid "Calculation of two-phonon DOS is computationally expensive." -msgstr "" +msgstr "2 フォノン状態密度 (DOS) の計算は計算コストが高くなります。" #: ../../source/anphondir/inputanphon.rst:1061 msgid "SPS-tag = 0 | 1 | 2" -msgstr "" +msgstr "SPS タグ = 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst:1064 msgid "Do not compute scattering phase space" -msgstr "" +msgstr "散乱位相空間を計算しません" #: ../../source/anphondir/inputanphon.rst msgid "Total and mode-decomposed scattering phase space involving" -msgstr "" +msgstr "3 フォノン過程に関する全体およびモード分解された散乱位相空間が" #: ../../source/anphondir/inputanphon.rst msgid "the three-phonon processes will be stored in ``PREFIX``.sps" -msgstr "" +msgstr "``PREFIX``.sps に保存されます" #: ../../source/anphondir/inputanphon.rst:1067 msgid "" "Three-phonon scattering phase space with the Bose factor will be stored " "in ``PREFIX``.sps_Bose" -msgstr "" +msgstr "ボース因子を含む 3 フォノン散乱位相空間が ``PREFIX``.sps_Bose に保存されます" #: ../../source/anphondir/inputanphon.rst:1080 msgid "PRINTPR-tag = 0 | 1" -msgstr "" +msgstr "PRINTPR タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1083 msgid "Do not compute the (atomic) participation ratio" -msgstr "" +msgstr "(原子) 参加率 (participation ratio) を計算しません" #: ../../source/anphondir/inputanphon.rst msgid "Compute participation ratio and atomic participation ratio, which will be" -msgstr "" +msgstr "参加率と原子参加率を計算し、それぞれ" #: ../../source/anphondir/inputanphon.rst msgid "stored in ``PREFIX``.pr and ``PREFIX``.apr respectively." -msgstr "" +msgstr "``PREFIX``.pr と ``PREFIX``.apr に保存します。" #: ../../source/anphondir/inputanphon.rst:1090 msgid "This flag is available when ``MODE = phonons``." -msgstr "" +msgstr "このフラグは ``MODE = phonons`` のときに利用可能です。" #: ../../source/anphondir/inputanphon.rst:1097 msgid "UCORR-tag = 0 | 1" -msgstr "" +msgstr "UCORR タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1100 #: ../../source/anphondir/inputanphon.rst:1127 msgid "Do nothing" -msgstr "" +msgstr "何もしません" #: ../../source/anphondir/inputanphon.rst msgid "Compute the displacement-displacement correlation function." -msgstr "" +msgstr "変位-変位相関関数を計算します。" #: ../../source/anphondir/inputanphon.rst msgid "The result is stored in ``PREFIX``.ucorr" -msgstr "" +msgstr "結果は ``PREFIX``.ucorr に保存されます" #: ../../source/anphondir/inputanphon.rst:1107 msgid "" @@ -1911,15 +1911,15 @@ msgid "" "th cell. The translation vector to the :math:`\\ell'`\\ th cell can be " "specified by the ``SHIFT_UCORR`` tag. This tag is effective only when " "``MODE = phonons`` and *KPMODE* = 2" -msgstr "" +msgstr "変位-変位相関関数は 2 つの原子を含みます。1 つ目の原子は中心にある基本セル (shift1=[0,0,0]) に位置し、2 つ目の原子は :math:`\\ell'`\\ 番目のセルに位置します。:math:`\\ell'`\\ 番目のセルへの並進ベクトルは ``SHIFT_UCORR`` タグで指定できます。このタグは ``MODE = phonons`` かつ *KPMODE* = 2 のときにのみ有効です" #: ../../source/anphondir/inputanphon.rst:1114 msgid "SHIFT_UCORR-tag = l1, l2, l3" -msgstr "" +msgstr "SHIFT_UCORR タグ = l1, l2, l3" #: ../../source/anphondir/inputanphon.rst:1116 msgid "[0, 0, 0]" -msgstr "" +msgstr "[0, 0, 0]" #: ../../source/anphondir/inputanphon.rst:1118 #, python-brace-format @@ -1930,19 +1930,19 @@ msgid "" "cell at the center and atom 2 in the neighboring cell at " ":math:`\\boldsymbol{r}(\\ell')=(1,0,0)`, ``SHIFT_UCORR`` should be set as" " ``SHIFT_UCORR = 1 0 0``." -msgstr "" +msgstr "このタグは、変位-変位 (uu) 相関関数を計算するために使用される並進ベクトルを指定します。たとえば、中心のセルにある原子 1 と、:math:`\\boldsymbol{r}(\\ell')=(1,0,0)` にある隣接セルの原子 2 との間の uu 相関関数を計算したい場合、``SHIFT_UCORR`` は ``SHIFT_UCORR = 1 0 0`` と設定します。" #: ../../source/anphondir/inputanphon.rst:1124 msgid "ZMODE-tag = 0 | 1" -msgstr "" +msgstr "ZMODE タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst msgid "Compute the mode effective charges of the zone-center phonons." -msgstr "" +msgstr "ゾーン中心フォノンのモード有効電荷を計算します。" #: ../../source/anphondir/inputanphon.rst msgid "The result is stored in ``PREFIX``.zmode" -msgstr "" +msgstr "結果は ``PREFIX``.zmode に保存されます" #: ../../source/anphondir/inputanphon.rst:1134 #, python-brace-format @@ -1951,16 +1951,16 @@ msgid "" " computed for the phonon modes at the Gamma point and saved in " "``PREFIX``.zmode. The unit of the mode effective charge is :math:`e \\; " "\\text{amu}^{-1/2}`." -msgstr "" +msgstr "``MODE = phonons`` かつ ``ZMODE = 1`` の場合、ガンマ点のフォノンモードに対してモード有効電荷が計算され、``PREFIX``.zmode に保存されます。モード有効電荷の単位は :math:`e \\; \\text{amu}^{-1/2}` です。" #: ../../source/anphondir/inputanphon.rst:1158 msgid "ANIME-tag = k1, k2, k3" -msgstr "" +msgstr "ANIME タグ = k1, k2, k3" #: ../../source/anphondir/inputanphon.rst:1161 #: ../../source/anphondir/inputanphon.rst:1266 msgid "Array of doubles" -msgstr "" +msgstr "倍精度浮動小数点数の配列" #: ../../source/anphondir/inputanphon.rst:1162 msgid "" @@ -1970,134 +1970,134 @@ msgid "" "animate phonon modes at (0, 0, 1/2). When ``ANIME`` is given, " "``ANIME_CELLSIZE`` is also necessary. You can choose the format of " "animation files, either AXSF or XYZ, by ``ANIME_FORMAT`` tag." -msgstr "" +msgstr "このタグは振動モードをアニメーション化するためのものです。k1、k2、k3 はアニメーション化するフォノンモードの運動量を指定し、逆格子ベクトルの単位で与える必要があります。たとえば、``ANIME = 0.0 0.0 0.5`` は (0, 0, 1/2) のフォノンモードをアニメーション化します。``ANIME`` が指定されている場合、``ANIME_CELLSIZE`` も必要です。アニメーションファイルの書式は ``ANIME_FORMAT`` タグによって AXSF または XYZ のいずれかを選択できます。" #: ../../source/anphondir/inputanphon.rst:1172 msgid "ANIME_FRAMES-tag: The number of frames saved in animation files" -msgstr "" +msgstr "ANIME_FRAMES タグ: アニメーションファイルに保存されるフレーム数" #: ../../source/anphondir/inputanphon.rst:1174 msgid "20" -msgstr "" +msgstr "20" #: ../../source/anphondir/inputanphon.rst:1181 msgid "ANIME_CELLSIZE-tag = L1, L2, L3" -msgstr "" +msgstr "ANIME_CELLSIZE タグ = L1, L2, L3" #: ../../source/anphondir/inputanphon.rst:1185 msgid "" "This tag specifies the cell size for animation. L1, L2, and L3 should be " "large enough to be commensurate with the reciprocal point given by the " "``ANIME`` tag." -msgstr "" +msgstr "このタグはアニメーション用のセルサイズを指定します。L1、L2、L3 は、``ANIME`` タグで与えられた逆格子点と整合 (commensurate) するのに十分なほど大きくする必要があります。" #: ../../source/anphondir/inputanphon.rst:1192 msgid "ANIME_FORMAT = xsf | xyz" -msgstr "" +msgstr "ANIME_FORMAT = xsf | xyz" #: ../../source/anphondir/inputanphon.rst:1194 msgid "xyz" -msgstr "" +msgstr "xyz" #: ../../source/anphondir/inputanphon.rst:1196 msgid "" "When ``ANIME_FORMAT = xsf``, ``PREFIX``.anime???.axsf files are created " "for XcrySDen. When ``ANIME_FORMAT = xyz``, ``PREFIX``.anime???.xyz files " "are created for VMD (and any other supporting software such as Jmol)." -msgstr "" +msgstr "``ANIME_FORMAT = xsf`` の場合、XcrySDen 用の ``PREFIX``.anime???.axsf ファイルが作成されます。``ANIME_FORMAT = xyz`` の場合、VMD (および Jmol などのその他の対応ソフトウェア) 用の ``PREFIX``.anime???.xyz ファイルが作成されます。" #: ../../source/anphondir/inputanphon.rst:1203 msgid "\"&kappa\"-field (Read only when ``MODE = RTA``)" -msgstr "" +msgstr "\"&kappa\" フィールド (``MODE = RTA`` のときにのみ読み込まれます)" #: ../../source/anphondir/inputanphon.rst:1207 msgid "KAPPA_COHERENT-tag = 0 | 1 | 2" -msgstr "" +msgstr "KAPPA_COHERENT タグ = 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst:1210 msgid "Do not compute the coherent component of thermal conductivity" -msgstr "" +msgstr "熱伝導率のコヒーレント成分を計算しません" #: ../../source/anphondir/inputanphon.rst:1211 msgid "" "Compute the coherent component of thermal conductivity and save it in " "``PREFIX``.kl_coherent." -msgstr "" +msgstr "熱伝導率のコヒーレント成分を計算し、``PREFIX``.kl_coherent に保存します。" #: ../../source/anphondir/inputanphon.rst msgid "" "In addition to above (``KAPPA_COHERENT = 1``), all elements of the " "coherent term" -msgstr "" +msgstr "上記 (``KAPPA_COHERENT = 1``) に加えて、コヒーレント項のすべての要素が" #: ../../source/anphondir/inputanphon.rst msgid "are saved in ``PREFIX``.kc_elem." -msgstr "" +msgstr "``PREFIX``.kc_elem に保存されます。" #: ../../source/anphondir/inputanphon.rst:1218 msgid "" "This flag is available when ``MODE = RTA``. For the theoretical details, " "please see :ref:`this page `." -msgstr "" +msgstr "このフラグは ``MODE = RTA`` のときに利用可能です。理論的な詳細については、:ref:`このページ ` を参照してください。" #: ../../source/anphondir/inputanphon.rst:1222 msgid "Still experimental. Please check the validity of results carefully." -msgstr "" +msgstr "まだ実験的な機能です。結果の妥当性を慎重に確認してください。" #: ../../source/anphondir/inputanphon.rst:1229 msgid "KAPPA_SPEC-tag = 0 | 1" -msgstr "" +msgstr "KAPPA_SPEC タグ = 0 | 1" #: ../../source/anphondir/inputanphon.rst:1232 msgid "Do not compute the thermal conductivity spectra" -msgstr "" +msgstr "熱伝導率スペクトルを計算しません" #: ../../source/anphondir/inputanphon.rst:1233 msgid "" "Compute the thermal conductivity spectra, which will be stored in " "``PREFIX``.kl_spec" -msgstr "" +msgstr "熱伝導率スペクトルを計算し、``PREFIX``.kl_spec に保存します" #: ../../source/anphondir/inputanphon.rst:1239 msgid "This flag is available when ``MODE = RTA``." -msgstr "" +msgstr "このフラグは ``MODE = RTA`` のときに利用可能です。" #: ../../source/anphondir/inputanphon.rst:1246 msgid "ISOTOPE-tag = 0 | 1 | 2" -msgstr "" +msgstr "ISOTOPE タグ = 0 | 1 | 2" #: ../../source/anphondir/inputanphon.rst:1249 msgid "Do not consider phonon-isotope scatterings" -msgstr "" +msgstr "フォノン-同位体散乱を考慮しません" #: ../../source/anphondir/inputanphon.rst:1250 msgid "Consider phonon-isotope scatterings" -msgstr "" +msgstr "フォノン-同位体散乱を考慮します" #: ../../source/anphondir/inputanphon.rst msgid "Consider phonon-isotope scatterings as in ``ISOTOPE = 1`` and" -msgstr "" +msgstr "``ISOTOPE = 1`` と同様にフォノン-同位体散乱を考慮し、" #: ../../source/anphondir/inputanphon.rst msgid "the calculated selfenergy is stored in ``PREFIX``.self_isotope" -msgstr "" +msgstr "計算された自己エネルギーが ``PREFIX``.self_isotope に保存されます" #: ../../source/anphondir/inputanphon.rst:1257 msgid "" "When ``MODE = RTA`` and ``ISOTOPE = 1 or 2``, phonon scatterings due to " "isotopes will be considered perturbatively. ``ISOFACT`` should be " "properly given." -msgstr "" +msgstr "``MODE = RTA`` かつ ``ISOTOPE = 1 または 2`` の場合、同位体によるフォノン散乱が摂動的に考慮されます。``ISOFACT`` を適切に指定する必要があります。" #: ../../source/anphondir/inputanphon.rst:1263 msgid "" "ISOFACT-tag : Isotope factor for each atomic species (in the order of the" " ``KD``-tag)" -msgstr "" +msgstr "ISOFACT タグ : 各原子種に対する同位体因子 (``KD`` タグの順序で)" #: ../../source/anphondir/inputanphon.rst:1265 msgid "Automatically calculated from the ``KD`` tag" -msgstr "" +msgstr "``KD`` タグから自動的に計算されます" #: ../../source/anphondir/inputanphon.rst:1267 #, python-brace-format @@ -2108,11 +2108,11 @@ msgid "" ":math:`\\bar{m}=\\sum_{i}f_{i}m_{i}` is the average mass, respectively. " "This quantity is equivalent to :math:`g_{2}` appearing in the original " "paper by S. Tamura [Phys. Rev. B, 27, 858.]." -msgstr "" +msgstr "同位体因子は :math:`\\sum_{i} f_{i} (1 - m_{i}/\\bar{m})^{2}` で定義される無次元量です。ここで、:math:`f_{i}` は質量 :math:`m_{i}` を持つ元素の :math:`i`\\ 番目の同位体の存在比率であり、:math:`\\bar{m}=\\sum_{i}f_{i}m_{i}` は平均質量です。この量は、S. Tamura による原論文 [Phys. Rev. B, 27, 858.] に現れる :math:`g_{2}` に等しいものです。" #: ../../source/anphondir/inputanphon.rst:1278 msgid "Format of BORNINFO" -msgstr "" +msgstr "BORNINFO の書式" #: ../../source/anphondir/inputanphon.rst:1280 #, python-brace-format @@ -2124,7 +2124,7 @@ msgid "" "``BORNINFO`` file, the dielectric tensor should be written in first 3 " "lines which are followed by Born effective charge tensors for each atom " "as the following." -msgstr "" +msgstr ":math:`\\Gamma` 点近傍の LO-TO 分裂を考慮したい場合、``NONANALYTIC > 0`` を設定し、誘電テンソル :math:`\\epsilon^{\\infty}` と Born 有効電荷 :math:`Z^{*}` を含む ``BORNINFO`` ファイルを用意する必要があります。``BORNINFO`` ファイルでは、最初の 3 行に誘電テンソルを記述し、その後に各原子の Born 有効電荷テンソルを以下のように記述します。" #: ../../source/anphondir/inputanphon.rst:1285 #, python-brace-format @@ -2145,14 +2145,28 @@ msgid "" " Z_{N_p,zx}^{*} & Z_{N_p,zy}^{*} & Z_{N_p,zz}^{*} \\\\\n" "\\end{eqnarray*}" msgstr "" +"\\begin{eqnarray*}\n" +" \\epsilon_{xx}^{\\infty} & \\epsilon_{xy}^{\\infty} & " +"\\epsilon_{xz}^{\\infty} \\\\\n" +" \\epsilon_{yx}^{\\infty} & \\epsilon_{yy}^{\\infty} & " +"\\epsilon_{yz}^{\\infty} \\\\\n" +" \\epsilon_{zx}^{\\infty} & \\epsilon_{zy}^{\\infty} & " +"\\epsilon_{zz}^{\\infty} \\\\\n" +" Z_{1,xx}^{*} & Z_{1,xy}^{*} & Z_{1,xz}^{*} \\\\\n" +" Z_{1,yx}^{*} & Z_{1,yy}^{*} & Z_{1,zz}^{*} \\\\\n" +" Z_{1,zx}^{*} & Z_{1,zy}^{*} & Z_{1,zz}^{*} \\\\\n" +" & \\vdots & \\\\\n" +" Z_{N_p,xx}^{*} & Z_{N_p,xy}^{*} & Z_{N_p,xz}^{*} \\\\\n" +" Z_{N_p,yx}^{*} & Z_{N_p,yy}^{*} & Z_{N_p,zz}^{*} \\\\\n" +" Z_{N_p,zx}^{*} & Z_{N_p,zy}^{*} & Z_{N_p,zz}^{*} \\\\\n" +"\\end{eqnarray*}" #: ../../source/anphondir/inputanphon.rst:1301 msgid "" "Here, :math:`N_p` is the number of atoms contained in the *primitive " "cell*." -msgstr "" +msgstr "ここで、:math:`N_p` は *基本セル* に含まれる原子数です。" #: ../../source/anphondir/inputanphon.rst:1305 msgid "Please pay attention to the order of Born effective charges." -msgstr "" - +msgstr "Born 有効電荷の順序に注意してください。" diff --git a/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po b/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po index 322756a6..b33aaa33 100644 --- a/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po +++ b/docs/source/locale/ja/LC_MESSAGES/anphondir/outputanphon.po @@ -21,42 +21,42 @@ msgstr "" #: ../../source/anphondir/outputanphon.rst:2 msgid "ANPHON: Output files" -msgstr "" +msgstr "ANPHON: 出力ファイル" #: ../../source/anphondir/outputanphon.rst:9 msgid "``PREFIX``.bands" -msgstr "" +msgstr "``PREFIX``.bands" #: ../../source/anphondir/outputanphon.rst:11 msgid "" "Phonon dispersion along given :math:`k` paths in units of cm :sup:`-1`. " "Created when ``MODE = phonons`` with **KPMODE** = 1." -msgstr "" +msgstr "指定した :math:`k` パスに沿ったフォノン (phonon) 分散。単位は cm :sup:`-1`。``MODE = phonons`` かつ **KPMODE** = 1 のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:14 msgid "``PREFIX``.dos" -msgstr "" +msgstr "``PREFIX``.dos" #: ../../source/anphondir/outputanphon.rst:16 msgid "" "Phonon density of states (DOS). Atom projected phonon DOSs are also " "printed when ``PDOS = 1``. Created when ``MODE = phonons`` with " "**KPMODE** = 2." -msgstr "" +msgstr "フォノン状態密度 (phonon density of states, DOS)。``PDOS = 1`` のときには原子射影されたフォノンDOSも出力されます。``MODE = phonons`` かつ **KPMODE** = 2 のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:19 msgid "``PREFIX``.tdos" -msgstr "" +msgstr "``PREFIX``.tdos" #: ../../source/anphondir/outputanphon.rst:21 msgid "" "Two-phonon density of states for all irreducible :math:`k` points. " "Created when ``MODE = phonons`` with **KPMODE** = 2 and ``TDOS = 1``." -msgstr "" +msgstr "すべての既約 :math:`k` 点に対する2フォノン状態密度 (two-phonon density of states)。``MODE = phonons`` かつ **KPMODE** = 2 および ``TDOS = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:24 msgid "``PREFIX``.thermo" -msgstr "" +msgstr "``PREFIX``.thermo" #: ../../source/anphondir/outputanphon.rst:26 msgid "" @@ -65,61 +65,61 @@ msgid "" "= 2. When ``FE_BUBBLE = 1`` is set in the **&analysis** field, an " "additional bubble correction term to the vibrational free energy is also " "calculated." -msgstr "" +msgstr "定積熱容量、振動エントロピー、内部エネルギー、および振動自由エネルギー。``MODE = phonons`` かつ **KPMODE** = 2 のときに作成されます。**&analysis** フィールドで ``FE_BUBBLE = 1`` を設定すると、振動自由エネルギーに対する追加のバブル補正項も計算されます。" #: ../../source/anphondir/outputanphon.rst:31 msgid "``PREFIX``.msd" -msgstr "" +msgstr "``PREFIX``.msd" #: ../../source/anphondir/outputanphon.rst:33 msgid "" "Mean-square-displacements of atoms. Created when ``MODE = phonons`` with " "**KPMODE** = 2 and ``PRINTMSD = 1``." -msgstr "" +msgstr "原子の平均二乗変位 (mean-square-displacements)。``MODE = phonons`` かつ **KPMODE** = 2 および ``PRINTMSD = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:36 msgid "``PREFIX``.sps" -msgstr "" +msgstr "``PREFIX``.sps" #: ../../source/anphondir/outputanphon.rst:38 msgid "" "Total and mode-decomposed scattering phase space. Created when ``MODE = " "phonons`` with **KPMODE** = 2 and ``SPS = 1``." -msgstr "" +msgstr "全体およびモード分解された散乱位相空間 (scattering phase space)。``MODE = phonons`` かつ **KPMODE** = 2 および ``SPS = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:41 msgid "``PREFIX``.pr" -msgstr "" +msgstr "``PREFIX``.pr" #: ../../source/anphondir/outputanphon.rst:43 msgid "" "Participation ratio of every phonon mode. Created when ``MODE = phonons``" " and ``PRINTPR = 1``." -msgstr "" +msgstr "各フォノンモードの参加率 (participation ratio)。``MODE = phonons`` かつ ``PRINTPR = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:46 msgid "``PREFIX``.apr" -msgstr "" +msgstr "``PREFIX``.apr" #: ../../source/anphondir/outputanphon.rst:48 msgid "" "Atomic participation ratio of every phonon mode. Created when ``MODE = " "phonons`` and ``PRINTPR = 1``." -msgstr "" +msgstr "各フォノンモードの原子参加率 (atomic participation ratio)。``MODE = phonons`` かつ ``PRINTPR = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:51 msgid "``PREFIX``.phvel" -msgstr "" +msgstr "``PREFIX``.phvel" #: ../../source/anphondir/outputanphon.rst:53 msgid "" "Phonon group velocity along given :math:`k` paths. Created when ``MODE = " "phonons`` with **KPMODE** = 1 and ``PRINTVEL = 1``." -msgstr "" +msgstr "指定した :math:`k` パスに沿ったフォノン群速度 (group velocity)。``MODE = phonons`` かつ **KPMODE** = 1 および ``PRINTVEL = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:56 msgid "``PREFIX``.phvel_all" -msgstr "" +msgstr "``PREFIX``.phvel_all" #: ../../source/anphondir/outputanphon.rst:58 #, python-brace-format @@ -127,64 +127,64 @@ msgid "" "Magnitude of group velocity :math:`|\\boldsymbol{v}|` of all phonon modes" " at the uniform :math:`k` grid. Created when ``MODE = phonons`` with " "**KPMODE** = 2 and ``PRINTVEL = 1``." -msgstr "" +msgstr "一様 :math:`k` グリッド上のすべてのフォノンモードの群速度の大きさ :math:`|\\boldsymbol{v}|`。``MODE = phonons`` かつ **KPMODE** = 2 および ``PRINTVEL = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:61 msgid "``PREFIX``.evec, ``PREFIX``.band.evec, ``PREFIX``.mesh.evec" -msgstr "" +msgstr "``PREFIX``.evec, ``PREFIX``.band.evec, ``PREFIX``.mesh.evec" #: ../../source/anphondir/outputanphon.rst:63 msgid "" "Eigenvalues and eigenvectors of dynamical matrices. Eigenvalues are " "printed in Rydberg atomic units. Created when ``MODE = phonons`` with " "``PRINTEVEC = 1``." -msgstr "" +msgstr "動力学行列 (dynamical matrices) の固有値と固有ベクトル。固有値はリュードベリ原子単位 (Rydberg atomic units) で出力されます。``MODE = phonons`` かつ ``PRINTEVEC = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:67 msgid "``PREFIX``.gruneisen" -msgstr "" +msgstr "``PREFIX``.gruneisen" #: ../../source/anphondir/outputanphon.rst:69 msgid "" "Gr\\ |umulaut_u|\\ neisen parameters along given :math:`k` paths. Created" " when ``MODE = phonons`` with **KPMODE** = 1 and ``GRUNEISEN = 1``." -msgstr "" +msgstr "指定した :math:`k` パスに沿ったGr\\ |umulaut_u|\\ neisenパラメータ (Grüneisen parameters)。``MODE = phonons`` かつ **KPMODE** = 1 および ``GRUNEISEN = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:73 msgid "``PREFIX``.gru_all" -msgstr "" +msgstr "``PREFIX``.gru_all" #: ../../source/anphondir/outputanphon.rst:75 msgid "" "Gr\\ |umulaut_u|\\ neisen parameters of all phonon modes at the uniform " ":math:`k` grid. Created when ``MODE = phonons`` with **KPMODE** = 2 and " "``GRUNEISEN = 1``." -msgstr "" +msgstr "一様 :math:`k` グリッド上のすべてのフォノンモードのGr\\ |umulaut_u|\\ neisenパラメータ。``MODE = phonons`` かつ **KPMODE** = 2 および ``GRUNEISEN = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:79 msgid "``PREFIX``.zmode" -msgstr "" +msgstr "``PREFIX``.zmode" #: ../../source/anphondir/outputanphon.rst:81 msgid "" "Mode effective charges of zone-center phonon modes. Created when ``MODE =" " phonons`` with ``ZMODE = 1``." -msgstr "" +msgstr "ゾーン中心フォノンモードのモード有効電荷 (mode effective charges)。``MODE = phonons`` かつ ``ZMODE = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:84 msgid "``PREFIX``.axsf" -msgstr "" +msgstr "``PREFIX``.axsf" #: ../../source/anphondir/outputanphon.rst:86 msgid "" "Zone-center phonon modes with directions indicated by arrows. This file " "can be visualized by XcrySDen. Created when ``MODE = phonons`` with " "``PRINTXSF = 1``." -msgstr "" +msgstr "矢印で方向を示したゾーン中心フォノンモード。このファイルはXcrySDenで可視化できます。``MODE = phonons`` かつ ``PRINTXSF = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:90 msgid "``PREFIX``.anime???.axsf and ``PREFIX``.anime???.xyz" -msgstr "" +msgstr "``PREFIX``.anime???.axsf および ``PREFIX``.anime???.xyz" #: ../../source/anphondir/outputanphon.rst:92 msgid "" @@ -193,11 +193,11 @@ msgid "" "xsf``, axsf files will be created which can be displayed by XcrySDen. If " "``ANIME_FORMAT = xyz``, xyz files will be created which can be visualized" " by VMD, Jmol, etc." -msgstr "" +msgstr "フォノンモードをアニメーション表示するためのファイル。??? はモード番号です。``MODE = phonons`` かつ適切な ``ANIME`` タグを指定したときに作成されます。``ANIME_FORMAT = xsf`` の場合、XcrySDenで表示できるaxsfファイルが作成されます。``ANIME_FORMAT = xyz`` の場合、VMDやJmolなどで可視化できるxyzファイルが作成されます。" #: ../../source/anphondir/outputanphon.rst:99 msgid "``PREFIX``.result" -msgstr "" +msgstr "``PREFIX``.result" #: ../../source/anphondir/outputanphon.rst:101 msgid "" @@ -205,112 +205,112 @@ msgid "" "linewidths are printed. This file is updated during thermal conductivity " "calculations (``MODE = RTA``). In addition, this file is read when the " "restart mode is turned on (``RESTART = 1``)." -msgstr "" +msgstr "このファイルには、フォノン振動数、群速度、および非調和 (anharmonic) フォノン線幅が出力されます。このファイルは熱伝導率 (thermal conductivity) 計算 (``MODE = RTA``) の途中で更新されます。さらに、リスタートモードが有効 (``RESTART = 1``) のときには、このファイルが読み込まれます。" #: ../../source/anphondir/outputanphon.rst:105 msgid "``PREFIX``.kl" -msgstr "" +msgstr "``PREFIX``.kl" #: ../../source/anphondir/outputanphon.rst:107 msgid "" "Lattice thermal conductivity tensor (Peierls term). Created when ``MODE =" " RTA``." -msgstr "" +msgstr "格子熱伝導率テンソル (lattice thermal conductivity tensor)（Peierls項）。``MODE = RTA`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:109 msgid "``PREFIX``.kl_spec" -msgstr "" +msgstr "``PREFIX``.kl_spec" #: ../../source/anphondir/outputanphon.rst:111 msgid "" "Spectra of lattice thermal conductivity. Only diagonal components are " "saved. Created when ``MODE = RTA`` and ``KAPPA_SPEC = 1``." -msgstr "" +msgstr "格子熱伝導率のスペクトル。対角成分のみが保存されます。``MODE = RTA`` かつ ``KAPPA_SPEC = 1`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:115 msgid "``PREFIX``.kl_coherent" -msgstr "" +msgstr "``PREFIX``.kl_coherent" #: ../../source/anphondir/outputanphon.rst:117 msgid "" "Coherent component of lattice thermal conductivity. Created when " "``KAPPA_COHERENT > 0`` in ``MODE = RTA``." -msgstr "" +msgstr "格子熱伝導率のコヒーレント成分 (coherent component)。``MODE = RTA`` において ``KAPPA_COHERENT > 0`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:120 msgid "``PREFIX``.kc_elem" -msgstr "" +msgstr "``PREFIX``.kc_elem" #: ../../source/anphondir/outputanphon.rst:122 msgid "" "Momentum- and mode-decomposed contributions to the coherent components of" " lattice thermal conductivity. Created when ``KAPPA_COHERENT = 2`` in " "``MODE = RTA``." -msgstr "" +msgstr "格子熱伝導率のコヒーレント成分に対する、運動量分解およびモード分解された寄与。``MODE = RTA`` において ``KAPPA_COHERENT = 2`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:126 msgid "``PREFIX``.self_isotope" -msgstr "" +msgstr "``PREFIX``.self_isotope" #: ../../source/anphondir/outputanphon.rst:128 msgid "" "Phonon selfenergy due to isotope scatterings calculated by Tamura's " "formula. Created when ``MODE = RTA`` and ``ISOTOPE = 2``." -msgstr "" +msgstr "Tamuraの公式で計算された、同位体散乱 (isotope scatterings) によるフォノン自己エネルギー (selfenergy)。``MODE = RTA`` かつ ``ISOTOPE = 2`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:133 msgid "``PREFIX``.scph_dymat" -msgstr "" +msgstr "``PREFIX``.scph_dymat" #: ../../source/anphondir/outputanphon.rst:135 msgid "" "Anharmonic dynamical matrix calculated on the :math:`k` grid defined by " "the ``KMESH_INTERPOLATE`` tag. This file is used to restart the SCPH " "calculation." -msgstr "" +msgstr "``KMESH_INTERPOLATE`` タグで定義された :math:`k` グリッド上で計算された非調和動力学行列。このファイルはSCPH (self-consistent phonon) 計算のリスタートに使用されます。" #: ../../source/anphondir/outputanphon.rst:138 msgid "``PREFIX``.scph_bands" -msgstr "" +msgstr "``PREFIX``.scph_bands" #: ../../source/anphondir/outputanphon.rst:140 msgid "Anharmonic phonon dispersion curves." -msgstr "" +msgstr "非調和フォノン分散曲線。" #: ../../source/anphondir/outputanphon.rst:142 msgid "``PREFIX``.scph_dos" -msgstr "" +msgstr "``PREFIX``.scph_dos" #: ../../source/anphondir/outputanphon.rst:144 msgid "" "Anharmonic phonon DOS. Created when ``MODE = SCPH`` and ``DOS = 1`` with " "**KPMODE** = 2." -msgstr "" +msgstr "非調和フォノンDOS。``MODE = SCPH`` かつ ``DOS = 1`` および **KPMODE** = 2 のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:147 msgid "``PREFIX``.scph_thermo" -msgstr "" +msgstr "``PREFIX``.scph_thermo" #: ../../source/anphondir/outputanphon.rst:149 msgid "" "Constant volume heat capacity, vibrational entropy, and vibrational free " "energy calculated based on the self-consistent phonon calculation. " "Created when ``MODE = SCPH`` with **KPMODE** = 2." -msgstr "" +msgstr "自己無撞着フォノン (self-consistent phonon) 計算に基づいて計算された、定積熱容量、振動エントロピー、および振動自由エネルギー。``MODE = SCPH`` かつ **KPMODE** = 2 のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:155 msgid "``PREFIX``.scph_msd" -msgstr "" +msgstr "``PREFIX``.scph_msd" #: ../../source/anphondir/outputanphon.rst:157 msgid "" "Mean square displacement calculated within the SCPH theory. Created when " "``MODE = SCPH`` and ``PRINTMSD = 1`` with **KPMODE** = 2." -msgstr "" +msgstr "SCPH理論の枠組みで計算された平均二乗変位。``MODE = SCPH`` かつ ``PRINTMSD = 1`` および **KPMODE** = 2 のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:159 msgid "``PREFIX``.scph_dfc2" -msgstr "" +msgstr "``PREFIX``.scph_dfc2" #: ../../source/anphondir/outputanphon.rst:161 msgid "" @@ -318,11 +318,11 @@ msgid "" "D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - " "D_{\\mathrm{Harmonic}}(\\boldsymbol{q})`. For the definition, see the " ":ref:`formalism of the SCPH calculation `." -msgstr "" +msgstr "このファイルには :math:`\\Delta D(\\boldsymbol{q}) = D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - D_{\\mathrm{Harmonic}}(\\boldsymbol{q})` が含まれます。定義については :ref:`formalism of the SCPH calculation ` を参照してください。" #: ../../source/anphondir/outputanphon.rst:166 msgid "``PREFIX``.atom_disp" -msgstr "" +msgstr "``PREFIX``.atom_disp" #: ../../source/anphondir/outputanphon.rst:168 #, python-brace-format @@ -330,11 +330,11 @@ msgid "" "Temperature-dependence of the atomic displacements " ":math:`u^{(0)}_{\\alpha \\mu}` in Cartesian representation. Created when " "``MODE = SCPH`` and ``RELAX_STR != 0``." -msgstr "" +msgstr "デカルト表示における原子変位 (atomic displacements) :math:`u^{(0)}_{\\alpha \\mu}` の温度依存性。``MODE = SCPH`` かつ ``RELAX_STR != 0`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:170 msgid "``PREFIX``.normal_disp" -msgstr "" +msgstr "``PREFIX``.normal_disp" #: ../../source/anphondir/outputanphon.rst:172 #, python-brace-format @@ -342,71 +342,70 @@ msgid "" "Temperature-dependence of the atomic displacement " ":math:`q^{(0)}_{\\lambda}` in normal coordinate representation. Created " "when ``MODE = SCPH`` and ``RELAX_STR != 0``." -msgstr "" +msgstr "基準座標表示における原子変位 :math:`q^{(0)}_{\\lambda}` の温度依存性。``MODE = SCPH`` かつ ``RELAX_STR != 0`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:174 msgid "``PREFIX``.umn_tensor" -msgstr "" +msgstr "``PREFIX``.umn_tensor" #: ../../source/anphondir/outputanphon.rst:176 #, python-brace-format msgid "" "Temperature-dependence of the displacement gradient tensor :math:`u_{\\mu" " \\nu}`. Created when ``MODE = SCPH`` and ``RELAX_STR = 2, -1, -2``." -msgstr "" +msgstr "変位勾配テンソル (displacement gradient tensor) :math:`u_{\\mu \\nu}` の温度依存性。``MODE = SCPH`` かつ ``RELAX_STR = 2, -1, -2`` のときに作成されます。" #: ../../source/anphondir/outputanphon.rst:178 msgid "``PREFIX``.V0" -msgstr "" +msgstr "``PREFIX``.V0" #: ../../source/anphondir/outputanphon.rst:180 msgid "" "Temperature-dependent zero-th order IFC :math:`U_0`. Created when ``MODE " "= SCPH`` and ``RELAX_STR != 0``. This file is used to restart the " "SCPH/QHA + structural optimization." -msgstr "" +msgstr "温度依存の0次原子間力定数 (IFC) :math:`U_0`。``MODE = SCPH`` かつ ``RELAX_STR != 0`` のときに作成されます。このファイルはSCPH/QHA + 構造最適化のリスタートに使用されます。" #: ../../source/anphondir/outputanphon.rst:183 msgid "``PREFIX``.renorm_harm_dymat" -msgstr "" +msgstr "``PREFIX``.renorm_harm_dymat" #: ../../source/anphondir/outputanphon.rst:185 msgid "" "Renormalization of harmonic dynamical matrix by the structure change. " "Created when ``MODE = SCPH`` and ``RELAX_STR != 0``. This file is used to" " restart the SCPH/QHA + structural optimization." -msgstr "" +msgstr "構造変化による調和 (harmonic) 動力学行列の繰り込み。``MODE = SCPH`` かつ ``RELAX_STR != 0`` のときに作成されます。このファイルはSCPH/QHA + 構造最適化のリスタートに使用されます。" #: ../../source/anphondir/outputanphon.rst:188 msgid "step_q0.txt" -msgstr "" +msgstr "step_q0.txt" #: ../../source/anphondir/outputanphon.rst:190 #, python-brace-format msgid "" "Record of atomic displacement :math:`q^{(0)}_{\\lambda}` at all steps of " "structural optimization." -msgstr "" +msgstr "構造最適化の全ステップにおける原子変位 :math:`q^{(0)}_{\\lambda}` の記録。" #: ../../source/anphondir/outputanphon.rst:192 msgid "step_u0.txt" -msgstr "" +msgstr "step_u0.txt" #: ../../source/anphondir/outputanphon.rst:194 #, python-brace-format msgid "" "Record of atomic displacements :math:`u^{(0)}_{\\alpha \\mu}` at all " "steps of structural optimization." -msgstr "" +msgstr "構造最適化の全ステップにおける原子変位 :math:`u^{(0)}_{\\alpha \\mu}` の記録。" #: ../../source/anphondir/outputanphon.rst:196 msgid "step_u_tensor.txt" -msgstr "" +msgstr "step_u_tensor.txt" #: ../../source/anphondir/outputanphon.rst:198 #, python-brace-format msgid "" "Record of displacement gradient tensor :math:`u_{\\mu \\nu}` at all steps" " of structural optimization." -msgstr "" - +msgstr "構造最適化の全ステップにおける変位勾配テンソル :math:`u_{\\mu \\nu}` の記録。" diff --git a/docs/source/locale/ja/LC_MESSAGES/download.po b/docs/source/locale/ja/LC_MESSAGES/download.po index ddf11d24..bed28ade 100644 --- a/docs/source/locale/ja/LC_MESSAGES/download.po +++ b/docs/source/locale/ja/LC_MESSAGES/download.po @@ -21,22 +21,21 @@ msgstr "" #: ../../source/download.rst:2 msgid "Download" -msgstr "" +msgstr "ダウンロード" #: ../../source/download.rst:4 msgid "" "You can download the latest and previous released versions of ALAMODE at " "https://sourceforge.net/projects/alamode ." -msgstr "" +msgstr "ALAMODE の最新版および過去のリリース版は https://sourceforge.net/projects/alamode からダウンロードできます。" #: ../../source/download.rst:7 msgid "You can also download the package from the git repository as::" -msgstr "" +msgstr "また、以下のように git リポジトリからパッケージをダウンロードすることもできます::" #: ../../source/download.rst:13 msgid "" "Use the branch that corresponds to the documentation you are reading. For" " the development documentation and the current GitHub workflow, this is " "``2.0dev``." -msgstr "" - +msgstr "ご覧になっているドキュメントに対応するブランチを使用してください。開発版ドキュメントおよび現在の GitHub ワークフローの場合は ``2.0dev`` です。" diff --git a/docs/source/locale/ja/LC_MESSAGES/faq.po b/docs/source/locale/ja/LC_MESSAGES/faq.po index ccfc00f9..f2ddcac3 100644 --- a/docs/source/locale/ja/LC_MESSAGES/faq.po +++ b/docs/source/locale/ja/LC_MESSAGES/faq.po @@ -21,13 +21,13 @@ msgstr "" #: ../../source/faq.rst:15 msgid "Frequently Asked Questions (FAQ)" -msgstr "" +msgstr "よくある質問 (FAQ)" #: ../../source/faq.rst:17 msgid "" ":question:`The fitting error is very large (> 90%). Is it problematic? If" " so, how can I reduce the error?`" -msgstr "" +msgstr ":question:`フィッティング誤差が非常に大きい (> 90%) のですが、問題でしょうか？もしそうなら、どうすれば誤差を減らせますか？`" #: ../../source/faq.rst:19 msgid "" @@ -41,43 +41,43 @@ msgid "" "error associated with the residual forces, please use the ``--offset`` " "option of :red:`extract.py` when generating the displacement-force " "datasets. For example, in the case of VASP calculator, please issue ::" -msgstr "" +msgstr "大きなフィッティング誤差は力定数 (force constants) の精度に影響を与える可能性があります。フィッティング誤差が大きくなる最も可能性の高い原因は、元のスーパーセル (supercell) 構造（原子の変位 (displacement) を加える前）における非ゼロの残留力です。比較的厳しい収束基準で基本セル (primitive cell) の構造最適化を行った場合でも、その基本セルから生成されたスーパーセル構造における原子の力 (force) はゼロからずれることがあります。残留力に伴う誤差を減らすには、変位力データセットを生成する際に :red:`extract.py` の ``--offset`` オプションを使用してください。例えば、VASP 計算機の場合は次のように実行してください ::" #: ../../source/faq.rst:24 msgid "" "Here, ``vasprun0.xml`` is the file obtained by running a VASP calculation" " for the original supercell (``SPOSCAR``)." -msgstr "" +msgstr "ここで ``vasprun0.xml`` は、元のスーパーセル (``SPOSCAR``) に対して VASP 計算を実行して得られたファイルです。" #: ../../source/faq.rst:26 msgid "" "If the fitting error is still large after subtracting the offset " "components, please consider the following points:" -msgstr "" +msgstr "オフセット成分を差し引いてもフィッティング誤差が依然として大きい場合は、次の点を検討してください。" #: ../../source/faq.rst:28 msgid "" "Please use ~15 decimal points for the fractional coordinates. For " "example, 1/3 should be 0.33333333333333 instead of 0.33333." -msgstr "" +msgstr "分数座標には小数点以下約15桁を使用してください。例えば 1/3 は 0.33333 ではなく 0.33333333333333 とすべきです。" #: ../../source/faq.rst:30 msgid "Please check if the DFT calculation converges properly." -msgstr "" +msgstr "DFT 計算が適切に収束しているか確認してください。" #: ../../source/faq.rst:32 msgid "Use a smaller displacement magnitude." -msgstr "" +msgstr "より小さい変位の大きさを使用してください。" #: ../../source/faq.rst:35 msgid ":question:`How small the fitting error should be?`" -msgstr "" +msgstr ":question:`フィッティング誤差はどの程度小さくすべきですか？`" #: ../../source/faq.rst:37 msgid "" "It depends on the Taylor expansion potential and displacement magnitude " "you choose." -msgstr "" +msgstr "選択するテイラー展開ポテンシャル (Taylor expansion potential) と変位の大きさに依存します。" #: ../../source/faq.rst:39 #, python-format @@ -86,14 +86,14 @@ msgid "" ":red:`displace.py` and the all harmonic interactions are considered " "(cutoff = None), the fitting error is usually less than 5% (~1--2% in " "most cases)." -msgstr "" +msgstr ":red:`displace.py` で ``--mag=0.01`` を使用し、すべての調和 (harmonic) 相互作用を考慮する（cutoff = None）標準的な調和計算では、フィッティング誤差は通常 5% 未満（多くの場合 ~1--2%）です。" #: ../../source/faq.rst:41 msgid "" "In the calculation of third-order force constants with ``--mag=0.04``, " "the fitting error should be small as well. Indeed, in many cases, we " "obtain much smaller fitting errors (< 1%) than the harmonic case." -msgstr "" +msgstr "``--mag=0.04`` を用いた3次の力定数の計算でも、フィッティング誤差は同様に小さくなるはずです。実際、多くの場合、調和計算よりもはるかに小さいフィッティング誤差 (< 1%) が得られます。" #: ../../source/faq.rst:43 msgid "" @@ -101,11 +101,11 @@ msgid "" "the harmonic potential to the displacement-force datasets sampled by ab " "initio molecular dynamics at finite temperature. Therefore, the fitting " "error tends to be much larger (> 10%)." -msgstr "" +msgstr "温度依存有効ポテンシャル法 (temperature-dependent effective potential method) では、有限温度での第一原理分子動力学によってサンプリングされた変位力データセットに調和ポテンシャルをフィッティングしようとします。そのため、フィッティング誤差ははるかに大きくなる傾向があります (> 10%)。" #: ../../source/faq.rst:46 msgid ":question:`What value should I use for the cutoff radius?`" -msgstr "" +msgstr ":question:`カットオフ半径 (cutoff radius) にはどのような値を使用すべきですか？`" #: ../../source/faq.rst:48 msgid "" @@ -116,7 +116,7 @@ msgid "" "matrix becomes exact at the commensurate q points only when the \"None\" " "option is selected. (Giving a very large cutoff radius has the same " "effect as giving \"None\".)" -msgstr "" +msgstr "調和項については、スーパーセル内のすべての調和相互作用を考慮する \"None\" の使用をお勧めします。この選択は変位パターンの数が変わらないため、計算コストをそれほど増加させません。また、調和ダイナミカル行列 (dynamical matrix) が整合的な q 点で厳密になるのは \"None\" オプションを選択した場合のみです。（非常に大きいカットオフ半径を与えることは \"None\" を与えることと同じ効果を持ちます。）" #: ../../source/faq.rst:50 msgid "" @@ -125,24 +125,23 @@ msgid "" "thermal conductivity and free energy, with respect to the cutoff values. " "In most cases, the cutoff radius of 10 Bohr is a good guess, but you may " "need to use a larger value for polar materials. So be careful." -msgstr "" +msgstr "非調和 (anharmonic) 項については、カットオフ半径を徐々に増加させ、熱伝導率 (thermal conductivity) や自由エネルギーといった物理量のカットオフ値に対する収束を確認する必要があります。多くの場合、10 Bohr のカットオフ半径が良い目安ですが、極性物質ではより大きい値を使用する必要があるかもしれません。注意してください。" #: ../../source/faq.rst:52 msgid "" ":question:`Why are the phonon dispersion curves discontinuous at the " "Brillouin zone boundaries?`" -msgstr "" +msgstr ":question:`フォノン分散曲線 (phonon dispersion curves) がブリルアンゾーン (Brillouin zone) 境界で不連続になるのはなぜですか？`" #: ../../source/faq.rst:54 msgid "" "Probably, you are wrongly using the supercell lattice vectors for the " "``&cell`` field of the **anphon** code. If so, :red:`please use the " "primitive lattice vectors` for **anphon**." -msgstr "" +msgstr "おそらく、**anphon** コードの ``&cell`` フィールドにスーパーセルの格子ベクトルを誤って使用しています。もしそうであれば、**anphon** には :red:`基本セルの格子ベクトルを使用してください`。" #: ../../source/faq.rst:58 msgid "" "For the ``&cell`` field of **alm**, you need to give the supercell " "lattice vectors." -msgstr "" - +msgstr "**alm** の ``&cell`` フィールドには、スーパーセルの格子ベクトルを与える必要があります。" diff --git a/docs/source/locale/ja/LC_MESSAGES/index.po b/docs/source/locale/ja/LC_MESSAGES/index.po index 105ae3d0..ff0ff9a8 100644 --- a/docs/source/locale/ja/LC_MESSAGES/index.po +++ b/docs/source/locale/ja/LC_MESSAGES/index.po @@ -21,7 +21,7 @@ msgstr "" #: ../../source/index.rst:7 msgid "ALAMODE" -msgstr "" +msgstr "ALAMODE" #: ../../source/index.rst:11 msgid "Users Guide" @@ -29,17 +29,16 @@ msgstr "ユーザーガイド" #: ../../source/index.rst:30 msgid "Indices and tables" -msgstr "" +msgstr "索引と表" #: ../../source/index.rst:32 msgid ":ref:`genindex`" -msgstr "" +msgstr ":ref:`genindex`" #: ../../source/index.rst:33 msgid ":ref:`modindex`" -msgstr "" +msgstr ":ref:`modindex`" #: ../../source/index.rst:34 msgid ":ref:`search`" -msgstr "" - +msgstr ":ref:`search`" diff --git a/docs/source/locale/ja/LC_MESSAGES/install.po b/docs/source/locale/ja/LC_MESSAGES/install.po index 785b1154..0c4e7156 100644 --- a/docs/source/locale/ja/LC_MESSAGES/install.po +++ b/docs/source/locale/ja/LC_MESSAGES/install.po @@ -21,51 +21,51 @@ msgstr "" #: ../../source/install.rst:2 msgid "Installation" -msgstr "" +msgstr "インストール" #: ../../source/install.rst:5 msgid "Requirement" -msgstr "" +msgstr "必要要件" #: ../../source/install.rst:8 msgid "Mandatory requirements" -msgstr "" +msgstr "必須要件" #: ../../source/install.rst:10 msgid "C++ compiler (supporting the C++17 standard)" -msgstr "" +msgstr "C++コンパイラ (C++17規格をサポートするもの)" #: ../../source/install.rst:11 msgid "LAPACK and BLAS libraries" -msgstr "" +msgstr "LAPACKおよびBLASライブラリ" #: ../../source/install.rst:12 msgid "MPI library (OpenMPI, MPICH2, IntelMPI, etc.)" -msgstr "" +msgstr "MPIライブラリ (OpenMPI、MPICH2、IntelMPIなど)" #: ../../source/install.rst:13 msgid "`Boost C++ library `_ (version >= 1.66)" -msgstr "" +msgstr "`Boost C++ライブラリ `_ (バージョン >= 1.66)" #: ../../source/install.rst:14 msgid "`Eigen3 library `_" -msgstr "" +msgstr "`Eigen3ライブラリ `_" #: ../../source/install.rst:15 msgid "`spglib `_" -msgstr "" +msgstr "`spglib `_" #: ../../source/install.rst:16 msgid "`HDF5 library `_" -msgstr "" +msgstr "`HDF5ライブラリ `_" #: ../../source/install.rst:17 msgid "`CMake `_ (version >= 3.17 and < 4.0)" -msgstr "" +msgstr "`CMake `_ (バージョン >= 3.17 かつ < 4.0)" #: ../../source/install.rst:19 msgid "No worries! All of these libraries can be installed easily by using conda." -msgstr "" +msgstr "ご心配なく! これらのライブラリはすべてcondaを使って簡単にインストールできます。" #: ../../source/install.rst:21 msgid "" @@ -73,19 +73,19 @@ msgid "" "first-principles package (such as VASP_, QUANTUM-ESPRESSO_, OpenMX_, or " "xTAPP_) or another force field package (such as LAMMPS_) by themselves in" " order to compute harmonic and anharmonic force constants." -msgstr "" +msgstr "上記の要件に加えて、調和力定数 (harmonic force constants) および非調和力定数 (anharmonic force constants) を計算するためには、第一原理計算パッケージ (VASP_、QUANTUM-ESPRESSO_、OpenMX_、xTAPP_ など) または別の力場パッケージ (LAMMPS_ など) を、ユーザー自身で入手してインストールする必要があります。" #: ../../source/install.rst:33 msgid "Optional requirements" -msgstr "" +msgstr "オプションの要件" #: ../../source/install.rst:35 msgid "Python (>= 3.x), Numpy, and Matplotlib" -msgstr "" +msgstr "Python (>= 3.x)、Numpy、Matplotlib" #: ../../source/install.rst:36 msgid "XcrySDen_ or VMD_" -msgstr "" +msgstr "XcrySDen_ または VMD_" #: ../../source/install.rst:38 msgid "" @@ -95,11 +95,11 @@ msgid "" " to visualize the normal mode directions and animate the normal mode. VMD" " may be more useful to make an animation, but it may be replaced by any " "other visualization software which supports the XYZ format." -msgstr "" +msgstr "フォノン (phonon) 分散関係やフォノン状態密度 (DOS) などを可視化するための、Pythonで書かれた小さなスクリプトをいくつか提供しています。これらのスクリプトを使うには、上記のPythonパッケージをインストールする必要があります。さらに、規格振動 (normal mode) の方向を可視化したり規格振動をアニメーション表示したりするにはXcrySDenが必要です。アニメーションの作成にはVMDの方が便利かもしれませんが、XYZフォーマットをサポートする他の可視化ソフトウェアで置き換えることもできます。" #: ../../source/install.rst:48 msgid "Install using conda (recommended for non-experts)" -msgstr "" +msgstr "condaを使ったインストール (専門家でない方に推奨)" #: ../../source/install.rst:50 msgid "" @@ -109,15 +109,15 @@ msgid "" "production runs, especially large sparse least-squares fits, see the " ":ref:`native installation ` section and the :ref:`linear-" "algebra backend notes `." -msgstr "" +msgstr "このオプションは、最小限の手動セットアップで再現可能なビルドを求めるユーザーに推奨されます。GitHub Actionsのテストで使われているものと同じconda環境に従います。大規模な本番実行、特に大規模な疎な最小二乗フィッティングで最高の性能が必要な場合は、:ref:`ネイティブインストール ` のセクションと :ref:`線形代数バックエンドに関する注記 ` を参照してください。" #: ../../source/install.rst:58 msgid "Step 1. Preparing build tools by conda" -msgstr "" +msgstr "ステップ1. condaによるビルドツールの準備" #: ../../source/install.rst:60 msgid "At first, prepare a conda environment named ``alamode``. ::" -msgstr "" +msgstr "まず、``alamode`` という名前のconda環境を用意します。 ::" #: ../../source/install.rst:66 msgid "" @@ -128,15 +128,15 @@ msgid "" "environment file installs the compiler tools, OpenMPI, Boost, Eigen, " "CMake, spglib, HDF5, FFTW, NumPy, SciPy, and h5py from conda-forge, " "matching the GitHub Actions workflow." -msgstr "" +msgstr "システムに ``git`` がない場合は、ソースをダウンロードする前にインストールしてください。例えば、環境をアクティベートした後に ``conda install -c conda-forge git`` でインストールできます。ステップ2でソースツリーをダウンロードした後、``etc/alamode-environment.yml`` からこの環境を更新してください。この環境ファイルは、GitHub Actionsのワークフローに合わせて、コンパイラツール、OpenMPI、Boost、Eigen、CMake、spglib、HDF5、FFTW、NumPy、SciPy、h5pyをconda-forgeからインストールします。" #: ../../source/install.rst:75 ../../source/install.rst:385 msgid "Step 2. Download source" -msgstr "" +msgstr "ステップ2. ソースのダウンロード" #: ../../source/install.rst:77 msgid "Download source files from GitHub repository::" -msgstr "" +msgstr "GitHubリポジトリからソースファイルをダウンロードします::" #: ../../source/install.rst:85 msgid "" @@ -144,49 +144,49 @@ msgid "" " the development documentation and the current GitHub workflow, this is " "``2.0dev``. The directory structure supposed in this document is shown as" " below::" -msgstr "" +msgstr "お読みになっているドキュメントに対応するブランチを使用してください。開発版ドキュメントおよび現在のGitHubワークフローでは、これは ``2.0dev`` です。この文書で想定するディレクトリ構造を以下に示します::" #: ../../source/install.rst:108 msgid "The meaning of each subdirectory is as follows:" -msgstr "" +msgstr "各サブディレクトリの意味は以下のとおりです:" #: ../../source/install.rst:110 msgid "alm/ : Source files of alm (force constant calculator)" -msgstr "" +msgstr "alm/ : alm (力定数計算プログラム) のソースファイル" #: ../../source/install.rst:111 msgid "anphon/ : Source files of anphon (anharmonic phonon calculator)" -msgstr "" +msgstr "anphon/ : anphon (非調和フォノン計算プログラム) のソースファイル" #: ../../source/install.rst:112 msgid "docs/ : Source files for making documents" -msgstr "" +msgstr "docs/ : ドキュメント作成用のソースファイル" #: ../../source/install.rst:113 msgid "example/ : Example files" -msgstr "" +msgstr "example/ : サンプルファイル" #: ../../source/install.rst:114 msgid "external/ : Third-party include files" -msgstr "" +msgstr "external/ : サードパーティのインクルードファイル" #: ../../source/install.rst:115 msgid "include/ : Commonly-used include files" -msgstr "" +msgstr "include/ : 共通して使われるインクルードファイル" #: ../../source/install.rst:116 msgid "tools/ : Small auxiliary programs and scripts" -msgstr "" +msgstr "tools/ : 小さな補助プログラムとスクリプト" #: ../../source/install.rst:120 msgid "Step 3. Build by CMake" -msgstr "" +msgstr "ステップ3. CMakeによるビルド" #: ../../source/install.rst:122 msgid "" "If you want to build all binaries (**alm**, **anphon**, and the others), " "please use ``CMakeLists.txt`` in the ``$HOME/alamode`` directory. ::" -msgstr "" +msgstr "すべてのバイナリ (**alm**、**anphon**、その他) をビルドしたい場合は、``$HOME/alamode`` ディレクトリにある ``CMakeLists.txt`` を使用してください。 ::" #: ../../source/install.rst:130 #, python-brace-format @@ -196,36 +196,36 @@ msgid "" "``-DCMAKE_C_COMPILER`` and ``-DCMAKE_CXX_COMPILER`` options. If ``${CC}``" " and ``${CXX}`` variables are not set properly, you may need to ``conda " "deactivate`` once and ``conda activate alamode`` again." -msgstr "" +msgstr "cmakeがC++コンパイラを正しく検出したことを確認してください。自動検出に失敗した場合は、``-DCMAKE_C_COMPILER`` および ``-DCMAKE_CXX_COMPILER`` オプションを使ってコンパイラを指定できます。``${CC}`` および ``${CXX}`` 変数が正しく設定されていない場合は、一度 ``conda deactivate`` してから再度 ``conda activate alamode`` する必要があるかもしれません。" #: ../../source/install.rst:134 msgid "After the cmake configuration finishes, build the binaries by ::" -msgstr "" +msgstr "cmakeの構成が完了したら、次のコマンドでバイナリをビルドします ::" #: ../../source/install.rst:139 msgid "" "It will create all binaries in alm/, anphon/, and tools/ subdirectories " "under the current directory (_build). You can specify the binary to " "build, for example, as ::" -msgstr "" +msgstr "これにより、カレントディレクトリ (_build) 以下の alm/、anphon/、tools/ の各サブディレクトリにすべてのバイナリが作成されます。例えば、次のようにビルドするバイナリを指定できます ::" #: ../../source/install.rst:147 msgid "" "If the build of **alm** fails due to an error related to spglib, e.g., " "``cannot find -lsymspg``, please add the ``-DSPGLIB_ROOT`` option as ::" -msgstr "" +msgstr "spglibに関連するエラー (例えば ``cannot find -lsymspg``) のために **alm** のビルドが失敗する場合は、次のように ``-DSPGLIB_ROOT`` オプションを追加してください ::" #: ../../source/install.rst:153 msgid "" "Also, when using the binaries, it may be necessary to set " "``$LD_LIBRARY_PATH`` as ::" -msgstr "" +msgstr "また、バイナリを使用する際には、次のように ``$LD_LIBRARY_PATH`` を設定する必要があるかもしれません ::" #: ../../source/install.rst:162 msgid "" "Install using native environment (recommended for performance-critical " "runs)" -msgstr "" +msgstr "ネイティブ環境を使ったインストール (性能が重要な実行に推奨)" #: ../../source/install.rst:164 msgid "" @@ -236,18 +236,18 @@ msgid "" "and reproducible, but native compilers and optimized sparse backends such" " as MKL/PARDISO or SuiteSparse can be substantially faster and more " "memory-efficient for these large-scale sparse problems." -msgstr "" +msgstr "利便性よりも性能が重要な場合は、ネイティブインストールを使用してください。例えば、大規模なスーパーセル (supercell)、大規模な疎なセンシング行列、数値的に拘束された疎なOLSフィッティング (``SPARSE = 1`` かつ ``ICONST = 1, 2, 3, 4``)、あるいはHPCシステムでの本番実行の繰り返しなどです。condaビルドは便利で再現性がありますが、これらの大規模な疎な問題に対しては、ネイティブコンパイラやMKL/PARDISO・SuiteSparseのような最適化された疎ソルバーのバックエンドの方が、大幅に高速でメモリ効率も良い場合があります。" #: ../../source/install.rst:172 msgid "" "The example below uses Intel oneAPI compilers and the MKL/PARDISO backend" " (``-DUSE_MKL_BACKEND=yes``), which is the recommended high-performance " "configuration when available." -msgstr "" +msgstr "以下の例では、Intel oneAPIコンパイラとMKL/PARDISOバックエンド (``-DUSE_MKL_BACKEND=yes``) を使用します。これは利用可能な場合に推奨される高性能構成です。" #: ../../source/install.rst:180 msgid "Optional linear-algebra backends" -msgstr "" +msgstr "オプションの線形代数バックエンド" #: ../../source/install.rst:182 msgid "" @@ -257,25 +257,25 @@ msgid "" "1`` with numerical constraints ``ICONST = 1, 2, 3, 4``, a native build " "with optimized sparse direct solvers can be much faster and more memory-" "scalable." -msgstr "" +msgstr "デフォルトでは、ALAMODEはCMakeが検出したLAPACK/BLASライブラリにリンクします。これは小規模および中規模の計算には十分です。大規模な疎な最小二乗問題、特に ``LMODEL = ols``、数値拘束 ``ICONST = 1, 2, 3, 4`` を伴う ``SPARSE = 1`` の場合は、最適化された疎な直接ソルバーを備えたネイティブビルドの方がはるかに高速で、メモリスケーラビリティも優れています。" #: ../../source/install.rst:188 msgid "" "For the **KKT solver** (the symmetric-indefinite system of the " "numerically constrained sparse fit) the recommended priority is:" -msgstr "" +msgstr "**KKTソルバー** (数値的に拘束された疎なフィッティングの対称不定値系) については、推奨される優先順位は次のとおりです:" #: ../../source/install.rst:191 msgid "**Intel MKL / PARDISO** on Linux or Intel oneAPI systems." -msgstr "" +msgstr "LinuxまたはIntel oneAPIシステムでは **Intel MKL / PARDISO**。" #: ../../source/install.rst:192 msgid "**SuiteSparse / SPQR + CHOLMOD** when SuiteSparse is available." -msgstr "" +msgstr "SuiteSparseが利用可能な場合は **SuiteSparse / SPQR + CHOLMOD**。" #: ../../source/install.rst:193 msgid "**Apple Accelerate** on macOS when MKL is unavailable." -msgstr "" +msgstr "MKLが利用できないmacOSでは **Apple Accelerate**。" #: ../../source/install.rst:195 msgid "" @@ -293,7 +293,7 @@ msgid "" "-DUSE_SUITESPARSE_BACKEND=yes`` together. (Build SuiteSparse against the " "same BLAS as the solver backend -- e.g. MKL -- to avoid linking two BLAS " "implementations.)" -msgstr "" +msgstr "これら3つは *KKTソルバーとしては* 相互排他的です。**ただし、SuiteSparseは単なるKKTソルバーの選択肢ではなく、直交する追加機能です:** ``-DUSE_SUITESPARSE_BACKEND=yes`` は ``-DUSE_MKL_BACKEND=yes`` (または ``-DUSE_ACCEL_BACKEND=yes``) と組み合わせることができます。この組み合わせビルドでは、LDLTバックエンド (PARDISO / Accelerate) が引き続きKKT系を解く一方で、マルチスレッドの **SuiteSparseQR** が、ランクを明らかにする **拘束行列の縮約** において密なLAPACKの ``dgeqp3`` を置き換えます。この処理は、そうでなければ大規模な数値拘束フィッティングで実行時間の大半を占めることがあります (例えば、25万4千パラメータの ``ICONST = 2`` の縮約が約9分から約10秒に短縮されました)。したがって、Intelシステムで推奨される高性能構成は ``-DUSE_MKL_BACKEND=yes -DUSE_SUITESPARSE_BACKEND=yes`` を併用することです。(2つのBLAS実装をリンクするのを避けるため、SuiteSparseはソルバーバックエンドと同じBLAS、例えばMKLに対してビルドしてください。)" #: ../../source/install.rst:213 msgid "" @@ -303,11 +303,11 @@ msgid "" "1``, ``ICONST = 1, 2, 3, 4``). This is the preferred backend for large " "constrained sparse fits. ALAMODE currently supports only the LP64 MKL " "interface." -msgstr "" +msgstr "``-DUSE_MKL_BACKEND=yes`` はIntel MKLを有効にし、数値的に拘束された疎なOLSパス (``LMODEL = ols``、``SPARSE = 1``、``ICONST = 1, 2, 3, 4``) で使用される疎なKKT系に対して **PARDISO** (``Eigen::PardisoLDLT``) を使用します。これは大規模な拘束付き疎なフィッティングで推奨されるバックエンドです。ALAMODEは現在、LP64 MKLインターフェースのみをサポートしています。" #: ../../source/install.rst:219 msgid "Example with Intel oneAPI compilers:" -msgstr "" +msgstr "Intel oneAPIコンパイラを使った例:" #: ../../source/install.rst:231 msgid "" @@ -316,7 +316,7 @@ msgid "" "``CMAKE_PREFIX_PATH``. The MKL backend also routes Eigen dense products " "through MKL (``EIGEN_USE_MKL_ALL``). ``-DUSE_EIGEN_BLAS=yes`` is ignored " "when the MKL backend is enabled." -msgstr "" +msgstr "CMakeがMKLを自動的に見つけられない場合は、oneAPI環境が読み込まれていることを確認するか、MKLのCMakeパッケージの場所を ``CMAKE_PREFIX_PATH`` に追加してください。MKLバックエンドは、Eigenの密な積もMKL経由で処理します (``EIGEN_USE_MKL_ALL``)。MKLバックエンドが有効な場合、``-DUSE_EIGEN_BLAS=yes`` は無視されます。" #: ../../source/install.rst:244 msgid "" @@ -327,7 +327,7 @@ msgid "" "constrained sparse OLS path: ``SuiteSparseQR`` and ``CHOLMOD``. It also " "makes SuiteSparseQR the preferred QR fallback in the numerically " "constrained sparse KKT path after any MKL or Accelerate LDLT backend." -msgstr "" +msgstr "``-DUSE_SUITESPARSE_BACKEND=yes`` はSuiteSparseのサポートを有効にします。これは追加機能であり、排他的なBLASバックエンドではありません。デフォルトのBLAS、MKL、Accelerateと組み合わせることができます。これにより、拘束なしまたは代数的に拘束された疎なOLSパスに対して、2つの追加の ``SPARSESOLVER`` の値 ``SuiteSparseQR`` および ``CHOLMOD`` が利用可能になります。また、数値的に拘束された疎なKKTパスにおいて、MKLまたはAccelerateのLDLTバックエンドの後に、SuiteSparseQRを優先的なQRフォールバックとします。" #: ../../source/install.rst:252 msgid "" @@ -335,11 +335,11 @@ msgid "" " rather than Eigen's ``SPQR`` wrapper, and uses Eigen's CHOLMOD wrapper " "for CHOLMOD. Point CMake to the SuiteSparse installation prefix, i.e. the" " directory that contains ``lib/cmake/SPQR`` and ``lib/cmake/CHOLMOD``." -msgstr "" +msgstr "この実装は、SPQRについてはEigenの ``SPQR`` ラッパーではなくSuiteSparseQRのCインターフェースを直接呼び出し、CHOLMODについてはEigenのCHOLMODラッパーを使用します。CMakeにはSuiteSparseのインストールプレフィックス、すなわち ``lib/cmake/SPQR`` と ``lib/cmake/CHOLMOD`` を含むディレクトリを指定してください。" #: ../../source/install.rst:257 ../../source/install.rst:286 msgid "Example:" -msgstr "" +msgstr "例:" #: ../../source/install.rst:267 msgid "" @@ -348,7 +348,7 @@ msgid "" "constrained sparse fits, SuiteSparseQR is usually more robust than " "Eigen's built-in serial ``SparseLU``/``SparseQR`` fallback, but " "MKL/PARDISO remains the first choice when available." -msgstr "" +msgstr "SuiteSparseがパッケージマネージャによって標準的なプレフィックスにインストールされている場合、``-DSUITESPARSE_ROOT`` オプションは必要ないことがあります。大規模な拘束付き疎なフィッティングでは、SuiteSparseQRは通常、Eigen内蔵のシリアルな ``SparseLU``/``SparseQR`` フォールバックよりも頑健ですが、利用可能な場合はMKL/PARDISOが依然として第一の選択肢です。" #: ../../source/install.rst:280 msgid "" @@ -357,31 +357,31 @@ msgid "" " sparse KKT path where MKL/PARDISO is used, and routes Eigen dense " "products through Accelerate. This is the recommended native backend on " "Apple systems where MKL is not available." -msgstr "" +msgstr "``-DUSE_ACCEL_BACKEND=yes`` はmacOS上でAppleのAccelerateフレームワークを使用します。これは、MKL/PARDISOが使われるのと同じ数値拘束付き疎なKKTパスに対して ``Eigen::AccelerateLDLT`` を有効にし、Eigenの密な積をAccelerate経由で処理します。これは、MKLが利用できないAppleシステムで推奨されるネイティブバックエンドです。" #: ../../source/install.rst:294 msgid "" "This backend requires an Eigen version that provides " "``Eigen/AccelerateSupport`` (Eigen 3.4.90 or later)." -msgstr "" +msgstr "このバックエンドには、``Eigen/AccelerateSupport`` を提供するバージョンのEigen (Eigen 3.4.90以降) が必要です。" #: ../../source/install.rst:302 msgid "Generic BLAS for Eigen dense products" -msgstr "" +msgstr "Eigenの密な積向けの汎用BLAS" #: ../../source/install.rst:304 msgid "" "``-DUSE_EIGEN_BLAS=yes`` routes Eigen's dense matrix products through the" " BLAS detected by CMake (``EIGEN_USE_BLAS``). For example, with " "OpenBLAS::" -msgstr "" +msgstr "``-DUSE_EIGEN_BLAS=yes`` は、Eigenの密な行列積をCMakeが検出したBLAS経由で処理します (``EIGEN_USE_BLAS``)。例えば、OpenBLASを使う場合::" #: ../../source/install.rst:310 msgid "" "This option is ignored when ``-DUSE_MKL_BACKEND=yes`` or " "``-DUSE_ACCEL_BACKEND=yes`` is enabled, because those backends already " "provide the dense BLAS route." -msgstr "" +msgstr "``-DUSE_MKL_BACKEND=yes`` または ``-DUSE_ACCEL_BACKEND=yes`` が有効な場合、これらのバックエンドがすでに密なBLASの経路を提供しているため、このオプションは無視されます。" #: ../../source/install.rst:314 msgid "" @@ -391,21 +391,21 @@ msgid "" "(``SparseLU``, then ``SparseQR``, then ``BiCGSTAB``). This portable " "fallback is useful for testing but is not recommended for very large " "sparse constrained fits." -msgstr "" +msgstr "``-DUSE_MKL_BACKEND``、``-DUSE_ACCEL_BACKEND``、``-DUSE_SUITESPARSE_BACKEND`` のいずれも指定されていない場合、数値的に拘束された疎なKKT系はEigen内蔵の疎なソルバー (``SparseLU``、次に ``SparseQR``、次に ``BiCGSTAB``) にフォールバックします。この移植性の高いフォールバックはテストには便利ですが、非常に大規模な疎な拘束付きフィッティングには推奨されません。" #: ../../source/install.rst:322 msgid "Step 1. Install all required libraries" -msgstr "" +msgstr "ステップ1. 必要なライブラリをすべてインストールする" #: ../../source/install.rst:325 msgid "Boost C++ and Eigen3 libraries (header files only)" -msgstr "" +msgstr "Boost C++ライブラリおよびEigen3ライブラリ (ヘッダファイルのみ)" #: ../../source/install.rst:327 msgid "" "(If boost and Eigen3 are already installed in your system, please skip " "this.)" -msgstr "" +msgstr "(boostとEigen3がすでにシステムにインストールされている場合は、この手順をスキップしてください。)" #: ../../source/install.rst:329 msgid "" @@ -413,7 +413,7 @@ msgid "" "build ALAMODE binaries. Here, we install header files of these libraries " "in ``$(HOME)/include``. You can skip this part if these libraries are " "already installed on your system." -msgstr "" +msgstr "ALAMODEのバイナリをビルドするには、Boost C++ライブラリとEigen3ライブラリの一部のヘッダファイルが必要です。ここでは、これらのライブラリのヘッダファイルを ``$(HOME)/include`` にインストールします。これらのライブラリがすでにシステムにインストールされている場合は、この部分をスキップできます。" #: ../../source/install.rst:333 msgid "" @@ -421,7 +421,7 @@ msgid "" "`webpage `_ and unpack the file. Then, copy the " "'boost' subdirectory to ``$(HOME)/include``. This can be done as " "follows::" -msgstr "" +msgstr "Boost C++ライブラリをインストールするには、`webページ `_ からソースファイルをダウンロードしてファイルを展開してください。次に、'boost' サブディレクトリを ``$(HOME)/include`` にコピーします。これは以下のように行えます::" #: ../../source/install.rst:345 msgid "" @@ -430,30 +430,30 @@ msgid "" "``$(HOME)/include``. Instead of installing from source, you can install " "the Boost library with `Homebrew `_ on macOS and the " "``apt-get`` or ``yum`` command on unix." -msgstr "" +msgstr "この例では、boostのファイルを ``$(HOME)/etc`` に配置し、``$(HOME)/boost_x_yy_z/boost`` へのシンボリックリンクを ``$(HOME)/include`` に作成します。ソースからインストールする代わりに、macOSでは `Homebrew `_ で、unixでは ``apt-get`` または ``yum`` コマンドでBoostライブラリをインストールすることもできます。" #: ../../source/install.rst:348 msgid "In the same way, please install the Eigen3 include files as follows::" -msgstr "" +msgstr "同じ方法で、以下のようにEigen3のインクルードファイルをインストールしてください::" #: ../../source/install.rst:359 msgid "If you have followed the instruction, you will see the following results::" -msgstr "" +msgstr "手順に従っていれば、以下の結果が表示されます::" #: ../../source/install.rst:370 msgid "spglib" -msgstr "" +msgstr "spglib" #: ../../source/install.rst:372 msgid "" "Please install spglib by following the instruction on the `spglib webpage" " `_. Here, we assume " "spglib is installed in ``$SPGLIB_ROOT``." -msgstr "" +msgstr "`spglibのwebページ `_ の手順に従ってspglibをインストールしてください。ここでは、spglibが ``$SPGLIB_ROOT`` にインストールされていると仮定します。" #: ../../source/install.rst:376 msgid "HDF5" -msgstr "" +msgstr "HDF5" #: ../../source/install.rst:378 msgid "" @@ -462,37 +462,37 @@ msgid "" "`_, or via your system package " "manager. If HDF5 is installed in a non-standard location, pass its path " "to CMake via the ``-DHDF5_ROOT`` option." -msgstr "" +msgstr "ALAMODEはHDF5ライブラリを必要とします。`HDF5のwebページ `_ の手順に従って、またはシステムのパッケージマネージャ経由でインストールしてください。HDF5が標準でない場所にインストールされている場合は、``-DHDF5_ROOT`` オプションでそのパスをCMakeに渡してください。" #: ../../source/install.rst:387 msgid "From the GitHub repository::" -msgstr "" +msgstr "GitHubリポジトリから::" #: ../../source/install.rst:393 msgid "" "Use the branch that corresponds to the documentation you are reading. For" " the development documentation and the current GitHub workflow, this is " "``2.0dev``." -msgstr "" +msgstr "お読みになっているドキュメントに対応するブランチを使用してください。開発版ドキュメントおよび現在のGitHubワークフローでは、これは ``2.0dev`` です。" #: ../../source/install.rst:396 msgid "The directory structure supposed in this section is shown as below::" -msgstr "" +msgstr "このセクションで想定するディレクトリ構造を以下に示します::" #: ../../source/install.rst:425 msgid "Step 3-1. Build by CMake" -msgstr "" +msgstr "ステップ3-1. CMakeによるビルド" #: ../../source/install.rst:427 msgid "" "CMake is the recommended (and supported) way to build ALAMODE. To use " "this approach, you need to install cmake version 3.17 or later (and below" " 4.0)." -msgstr "" +msgstr "CMakeはALAMODEをビルドするための推奨される (かつサポートされている) 方法です。この方法を使うには、cmakeバージョン3.17以降 (かつ4.0未満) をインストールする必要があります。" #: ../../source/install.rst:430 msgid "To build Makefiles with CMake, please issue the following commands::" -msgstr "" +msgstr "CMakeでMakefileを生成するには、以下のコマンドを実行してください::" #: ../../source/install.rst:461 msgid "" @@ -501,28 +501,28 @@ msgid "" "``-DBOOST_INCLUDE``, ``-DEIGEN3_INCLUDE``, and ``-DHDF5_ROOT`` options. " "For example, if the directory structure of Step 2 is used, the cmake " "option will be::" -msgstr "" +msgstr "cmakeがBoost、Eigen3、HDF5を自動的に見つけられない場合は、``-DBOOST_INCLUDE``、``-DEIGEN3_INCLUDE``、``-DHDF5_ROOT`` オプションを使って、これらのライブラリがインストールされている場所を指定する必要があります。例えば、ステップ2のディレクトリ構造を使う場合、cmakeオプションは次のようになります::" #: ../../source/install.rst:469 msgid "After the configuration finishes successfully, please issue ::" -msgstr "" +msgstr "構成が正常に完了したら、次のコマンドを実行してください ::" #: ../../source/install.rst:474 msgid "" "to build all binaries in alm/, anphon/, and tools/ subdirectories under " "the current directory (_build). You can specify the binary to build, for " "example, as ::" -msgstr "" +msgstr "これにより、カレントディレクトリ (_build) 以下の alm/、anphon/、tools/ の各サブディレクトリにすべてのバイナリがビルドされます。例えば、次のようにビルドするバイナリを指定できます ::" #: ../../source/install.rst:483 msgid "" "When using the binaries, it may be necessary to set ``$LD_LIBRARY_PATH`` " "as ::" -msgstr "" +msgstr "バイナリを使用する際には、次のように ``$LD_LIBRARY_PATH`` を設定する必要があるかもしれません ::" #: ../../source/install.rst:492 msgid "Step 3-2. Build by Makefile (deprecated)" -msgstr "" +msgstr "ステップ3-2. Makefileによるビルド (非推奨)" #: ../../source/install.rst:496 #, python-brace-format @@ -533,5 +533,4 @@ msgid "" "C++11 standard and do not link the now-mandatory HDF5 library, so they " "will not produce working binaries without manual editing. Please build " "ALAMODE with CMake as described above." -msgstr "" - +msgstr "``alm/``、``anphon/``、``tools/`` 以下にあるレガシーな ``Makefile.{linux,osx,...}`` ファイルはもはやメンテナンスされておらず、現在のビルドシステムと同期されていません。例えば、これらは依然としてC++11規格を対象としており、現在必須となっているHDF5ライブラリをリンクしないため、手動で編集しなければ動作するバイナリを生成できません。上記のとおりCMakeでALAMODEをビルドしてください。" diff --git a/docs/source/locale/ja/LC_MESSAGES/intro.po b/docs/source/locale/ja/LC_MESSAGES/intro.po index 664a0c61..b4ee7795 100644 --- a/docs/source/locale/ja/LC_MESSAGES/intro.po +++ b/docs/source/locale/ja/LC_MESSAGES/intro.po @@ -21,11 +21,11 @@ msgstr "" #: ../../source/intro.rst:14 msgid "About" -msgstr "" +msgstr "概要" #: ../../source/intro.rst:17 msgid "What is ALAMODE?" -msgstr "" +msgstr "ALAMODEとは" #: ../../source/intro.rst:19 msgid "" @@ -36,117 +36,117 @@ msgid "" "Using the calculated anharmonic force constants, you can also estimate " "lattice thermal conductivity, phonon linewidth, and other anharmonic " "phonon properties from first principles." -msgstr "" +msgstr "**ALAMODE** は、固体の格子非調和性 (lattice anharmonicity) と格子熱伝導率 (lattice thermal conductivity) を解析するために設計されたオープンソースソフトウェアです。VASPやQuantum ESPRESSOなどの外部の密度汎関数理論 (DFT) パッケージを利用することで、ALAMODEを用いて調和力定数 (harmonic force constants) と非調和力定数 (anharmonic force constants) を簡単に抽出できます。計算した非調和力定数を用いれば、格子熱伝導率、フォノン線幅 (phonon linewidth)、その他の非調和フォノン物性を第一原理から見積もることもできます。" #: ../../source/intro.rst:22 ../../source/intro.rst:97 msgid "Features" -msgstr "" +msgstr "機能" #: ../../source/intro.rst:25 msgid "General" -msgstr "" +msgstr "一般" #: ../../source/intro.rst:27 msgid "" "Extraction of harmonic and anharmonic force constants based on the " "supercell approach" -msgstr "" +msgstr "スーパーセル法 (supercell approach) に基づく調和力定数および非調和力定数の抽出" #: ../../source/intro.rst:28 msgid "Applicable to any crystal structures and low-dimensional systems" -msgstr "" +msgstr "任意の結晶構造および低次元系に適用可能" #: ../../source/intro.rst:29 msgid "Accurate treatment of translational and rotational invariance" -msgstr "" +msgstr "並進不変性および回転不変性の正確な取り扱い" #: ../../source/intro.rst:30 msgid "Interface to VASP, Quantum-ESPRESSO, OpenMX, xTAPP, and LAMMPS codes" -msgstr "" +msgstr "VASP、Quantum-ESPRESSO、OpenMX、xTAPP、LAMMPSの各コードへのインターフェース" #: ../../source/intro.rst:31 msgid "Mainly written in C++, parallelized with MPI+OpenMP" -msgstr "" +msgstr "主にC++で記述され、MPI+OpenMPで並列化" #: ../../source/intro.rst:34 msgid "Harmonic properties" -msgstr "" +msgstr "調和物性 (harmonic properties)" #: ../../source/intro.rst:35 msgid "Phonon dispersion" -msgstr "" +msgstr "フォノン分散 (phonon dispersion)" #: ../../source/intro.rst:36 msgid "Phonon DOS, atom-projected phonon DOS" -msgstr "" +msgstr "フォノン状態密度 (phonon DOS)、原子射影フォノン状態密度" #: ../../source/intro.rst:37 msgid "Two-phonon DOS" -msgstr "" +msgstr "2フォノン状態密度 (two-phonon DOS)" #: ../../source/intro.rst:38 msgid "Vibrational thermodynamic functions (heat capacity, entropy, free energy)" -msgstr "" +msgstr "振動熱力学関数 (vibrational thermodynamic functions)（熱容量、エントロピー、自由エネルギー）" #: ../../source/intro.rst:39 msgid "Mean-square displacement" -msgstr "" +msgstr "平均二乗変位 (mean-square displacement)" #: ../../source/intro.rst:40 msgid "Animation and visualization of phonon modes (requires VMD or XCrysDen)" -msgstr "" +msgstr "フォノンモードのアニメーションおよび可視化（VMDまたはXCrysDenが必要）" #: ../../source/intro.rst:41 msgid "3-phonon scattering phase space" -msgstr "" +msgstr "3フォノン散乱の位相空間 (3-phonon scattering phase space)" #: ../../source/intro.rst:42 msgid "Phonon-isotope scattering rate" -msgstr "" +msgstr "フォノン-同位体散乱率 (phonon-isotope scattering rate)" #: ../../source/intro.rst:43 msgid "Participation ratio for analyzing the localization of phonon modes" -msgstr "" +msgstr "フォノンモードの局在性を解析するための参加率 (participation ratio)" #: ../../source/intro.rst:46 msgid "Anharmonic properties" -msgstr "" +msgstr "非調和物性 (anharmonic properties)" #: ../../source/intro.rst:50 msgid "Gr\\ |umulaut_u|\\ neisen parameter via cubic force constants" -msgstr "" +msgstr "3次の力定数によるGr\\ |umulaut_u|\\ neisenパラメータ" #: ../../source/intro.rst:51 msgid "Lattice thermal conductivity by BTE-RTA" -msgstr "" +msgstr "BTE-RTAによる格子熱伝導率" #: ../../source/intro.rst:52 msgid "Cumulative thermal conductivity" -msgstr "" +msgstr "累積熱伝導率 (cumulative thermal conductivity)" #: ../../source/intro.rst:53 msgid "Phonon linewidth due to 3-phonon interactions" -msgstr "" +msgstr "3フォノン相互作用によるフォノン線幅" #: ../../source/intro.rst:54 msgid "Phonon frequency shift due to 3- and 4-phonon interactions" -msgstr "" +msgstr "3フォノンおよび4フォノン相互作用によるフォノン周波数シフト" #: ../../source/intro.rst:55 msgid "Temperature-dependent effective potential method" -msgstr "" +msgstr "温度依存有効ポテンシャル法 (temperature-dependent effective potential method)" #: ../../source/intro.rst:56 msgid "Self-consistent phonon (SCPH) calculation" -msgstr "" +msgstr "自己無撞着フォノン (self-consistent phonon, SCPH) 計算" #: ../../source/intro.rst:57 msgid "Anharmonic vibrational free-energy" -msgstr "" +msgstr "非調和振動自由エネルギー (anharmonic vibrational free-energy)" #: ../../source/intro.rst:58 msgid "Structural optimization at finite temperatures based on SCPH or QHA." -msgstr "" +msgstr "SCPHまたはQHAに基づく有限温度での構造最適化。" #: ../../source/intro.rst:61 msgid "" @@ -154,200 +154,199 @@ msgid "" "thermal conductivity calculations or bubble corrections. The standard " "SCPH dispersion and thermodynamic properties are correctly calculated for" " relaxed configurations." -msgstr "" +msgstr "現在のバージョンの構造最適化は、熱伝導率計算やバブル補正 (bubble corrections) と併用できません。標準的なSCPH分散および熱力学物性は、緩和された配置に対して正しく計算されます。" #: ../../source/intro.rst:65 msgid "" "Tutorials for structural optimization at finite temperatures are now " "included in this documentation; see :doc:`tutorial_pages/bto_scph_relax` " "(SCPH-based) and :doc:`tutorial_pages/zno_qha_relax` (QHA-based)." -msgstr "" +msgstr "有限温度での構造最適化に関するチュートリアルが本ドキュメントに追加されました。\\ :doc:`tutorial_pages/bto_scph_relax`\\ （SCPHに基づく）および :doc:`tutorial_pages/zno_qha_relax`\\ （QHAに基づく）を参照してください。" #: ../../source/intro.rst:70 msgid "Links" -msgstr "" +msgstr "リンク" #: ../../source/intro.rst:72 msgid "Download page : https://sourceforge.net/projects/alamode" -msgstr "" +msgstr "ダウンロードページ : https://sourceforge.net/projects/alamode" #: ../../source/intro.rst:73 msgid "Documentation : https://alamode.readthedocs.io (this page)" -msgstr "" +msgstr "ドキュメント : https://alamode.readthedocs.io （このページ）" #: ../../source/intro.rst:74 msgid "Git repository : https://github.com/alamode-team/alamode" -msgstr "" +msgstr "Gitリポジトリ : https://github.com/alamode-team/alamode" #: ../../source/intro.rst:78 msgid "License" -msgstr "" +msgstr "ライセンス" #: ../../source/intro.rst:82 msgid "Copyright |copy| 2014-2026 Terumasa Tadano" -msgstr "" +msgstr "Copyright |copy| 2014-2026 Terumasa Tadano" #: ../../source/intro.rst:84 msgid "" "This software is distributed under the MIT license. See the LICENSE.txt " "file for license rights and limitations." -msgstr "" +msgstr "本ソフトウェアはMITライセンスのもとで配布されています。ライセンスの権利および制限については LICENSE.txt ファイルを参照してください。" #: ../../source/intro.rst:89 msgid "How to Cite ALAMODE" -msgstr "" +msgstr "ALAMODEの引用方法" #: ../../source/intro.rst:91 msgid "Please cite the following article when you use ALAMODE:" -msgstr "" +msgstr "ALAMODEを使用する際は、以下の論文を引用してください。" #: ../../source/intro.rst:93 msgid "ALAMODE papers" -msgstr "" +msgstr "ALAMODE関連論文" #: ../../source/intro.rst:96 msgid "Reference number" -msgstr "" +msgstr "参考文献番号" #: ../../source/intro.rst:98 msgid "[1]_" -msgstr "" +msgstr "[1]_" #: ../../source/intro.rst:99 msgid "General citation paper for all features of ALAMODE" -msgstr "" +msgstr "ALAMODEの全機能に対する一般的な引用論文" #: ../../source/intro.rst:100 msgid "[2]_" -msgstr "" +msgstr "[2]_" #: ../../source/intro.rst:101 msgid "Self-consistent phonon (SCP) method (``MODE = SCPH``)" -msgstr "" +msgstr "自己無撞着フォノン (self-consistent phonon, SCP) 法 (``MODE = SCPH``)" #: ../../source/intro.rst:102 msgid "[3]_" -msgstr "" +msgstr "[3]_" #: ../../source/intro.rst:103 msgid "Anharmonic free energies within SCP or improved SCP (ISC)" -msgstr "" +msgstr "SCPまたは改良型SCP (improved SCP, ISC) における非調和自由エネルギー" #: ../../source/intro.rst:104 msgid "[4]_" -msgstr "" +msgstr "[4]_" #: ../../source/intro.rst:105 msgid "" "SCP-based structural optimization or ``PERIODIC_IMAGE_CONV = 1`` " "(default) in the **alm** code" -msgstr "" +msgstr "SCPに基づく構造最適化、または **alm** コードにおける ``PERIODIC_IMAGE_CONV = 1``\\ （デフォルト）" #: ../../source/intro.rst:106 msgid "[5]_" -msgstr "" +msgstr "[5]_" #: ../../source/intro.rst:107 msgid "QHA-based structural optimization" -msgstr "" +msgstr "QHAに基づく構造最適化" #: ../../source/intro.rst:110 msgid "References" -msgstr "" +msgstr "参考文献" #: ../../source/intro.rst:112 msgid "" "T\\. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter " "**26**\\ , 225402 (2014) [`Link " "`__]." -msgstr "" +msgstr "T\\. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter **26**\\ , 225402 (2014) [`Link `__]." #: ../../source/intro.rst:115 msgid "" "T\\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**\\ , 054301 (2015). " "[`Link " "`__]" -msgstr "" +msgstr "T\\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**\\ , 054301 (2015). [`Link `__]" #: ../../source/intro.rst:118 msgid "" "Y\\. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials " "**3**\\, 033601 (2019). [`Link " "`__]" -msgstr "" +msgstr "Y\\. Oba, T. Tadano, R. Akashi, and S. Tsuneyuki, Phys. Rev. Materials **3**\\, 033601 (2019). [`Link `__]" #: ../../source/intro.rst:121 msgid "" "R\\. Masuki, T. Nomoto, R. Arita, and T. Tadano, Phys. Rev. B **106**\\, " "224104 (2022). [`Link " "`__]" -msgstr "" +msgstr "R\\. Masuki, T. Nomoto, R. Arita, and T. Tadano, Phys. Rev. B **106**\\, 224104 (2022). [`Link `__]" #: ../../source/intro.rst:124 msgid "" "R\\. Masuki, T. Nomoto, R. Arita, and T. Tadano, Phys. Rev. B **107**\\, " "134119 (2023). [`Link " "`__]" -msgstr "" +msgstr "R\\. Masuki, T. Nomoto, R. Arita, and T. Tadano, Phys. Rev. B **107**\\, 134119 (2023). [`Link `__]" #: ../../source/intro.rst:129 msgid "Issues & Bug report" -msgstr "" +msgstr "問題とバグ報告" #: ../../source/intro.rst:131 msgid "" "If you find a bug or issue related to ALAMODE, please report it at " "`GitHub issues `_." -msgstr "" +msgstr "ALAMODEに関連するバグや問題を見つけた場合は、`GitHub issues `_ で報告してください。" #: ../../source/intro.rst:132 msgid "" "Other questions and suggestions can be posted on the `GitHub discussion " "page. `_" -msgstr "" +msgstr "その他の質問や提案は、`GitHub discussion page. `_ に投稿できます。" #: ../../source/intro.rst:134 msgid "" "In either case, please search the previous questions and read FAQ page of" " this document before asking." -msgstr "" +msgstr "いずれの場合も、質問する前に過去の質問を検索し、本ドキュメントのFAQページを読んでください。" #: ../../source/intro.rst:137 msgid "Acknowledgment" -msgstr "" +msgstr "謝辞" #: ../../source/intro.rst:139 msgid "This project is/was partially supported by the following projects:" -msgstr "" +msgstr "本プロジェクトは、以下のプロジェクトによって部分的に支援されています（または支援されていました）。" #: ../../source/intro.rst:141 msgid "Grant-in-Aid for Scientific Research (C) (21K03424)" -msgstr "" +msgstr "科学研究費補助金 基盤研究(C) (21K03424)" #: ../../source/intro.rst:142 msgid "Grant-in-Aid for Young Scientists (B) (16K17724)" -msgstr "" +msgstr "科学研究費補助金 若手研究(B) (16K17724)" #: ../../source/intro.rst:143 msgid "" "Grant-in-Aid for Scientific Research on Innovative Areas 'Materials " "Design through Computics: Complex Correlation and Non-Equilibrium " "Dynamics'. (http://computics-material.jp)" -msgstr "" +msgstr "科学研究費補助金 新学術領域研究「コンピューティクスによる物質デザイン：複合相関と非平衡ダイナミクス」(http://computics-material.jp)" #: ../../source/intro.rst:147 msgid "Author & Contact" -msgstr "" +msgstr "著者と連絡先" #: ../../source/intro.rst:153 msgid "Research Center for Magnetic and Spintronic Materials (CMSM)," -msgstr "" +msgstr "磁性・スピントロニクス材料研究センター (Research Center for Magnetic and Spintronic Materials, CMSM)、" #: ../../source/intro.rst:154 msgid "National Institute for Material Science (NIMS)," -msgstr "" +msgstr "物質・材料研究機構 (National Institute for Material Science, NIMS)、" #: ../../source/intro.rst:155 msgid "Japan" -msgstr "" - +msgstr "日本" diff --git a/docs/source/locale/ja/LC_MESSAGES/quickstart.po b/docs/source/locale/ja/LC_MESSAGES/quickstart.po index f53fb530..ef400733 100644 --- a/docs/source/locale/ja/LC_MESSAGES/quickstart.po +++ b/docs/source/locale/ja/LC_MESSAGES/quickstart.po @@ -21,21 +21,21 @@ msgstr "" #: ../../source/quickstart.rst:2 msgid "Running ALAMODE" -msgstr "" +msgstr "ALAMODE の実行" #: ../../source/quickstart.rst:8 msgid "Program alm" -msgstr "" +msgstr "プログラム alm" #: ../../source/quickstart.rst:10 msgid "" "Program *alm* estimates harmonic and anharmonic interatomic force " "constants (IFCs) based on the *supercell approach*." -msgstr "" +msgstr "プログラム *alm* は、*スーパーセルアプローチ (supercell approach)* に基づいて調和 (harmonic) および非調和 (anharmonic) の原子間力定数 (interatomic force constants, IFCs) を推定します。" #: ../../source/quickstart.rst:13 msgid "Perform usual SCF calculations for a *primitive cell*" -msgstr "" +msgstr "*基本セル (primitive cell)* に対して通常の SCF 計算を実行する" #: ../../source/quickstart.rst:15 msgid "" @@ -46,22 +46,22 @@ msgid "" " small. Optimization of cell parameters may also be necessary, but please" " note that phonon properties are relatively sensitive to the cell " "parameters in polar materials such as perovskites." -msgstr "" +msgstr "フォノン (phonon) 計算を実行する前に、通常の自己無撞着場 (self-consistent field) 計算を行い、カットオフエネルギーと :math:`k` 点密度に関する収束を確認する必要があります。その後、原子に働く力 (force) が無視できるほど小さくなるように内部座標を最適化してください。セルパラメータの最適化も必要になる場合がありますが、ペロブスカイトのような極性物質ではフォノン物性がセルパラメータに比較的敏感であることに注意してください。" #: ../../source/quickstart.rst:19 msgid "Decide the size of supercell" -msgstr "" +msgstr "スーパーセル (supercell) のサイズを決定する" #: ../../source/quickstart.rst:21 msgid "" "Next, please decide the size of a supercell. Here, one may use a " "conventional cell. When the primitive cell is fairly large (:math:`a " "\\sim 10` |Angstrom|), one may proceed using the primitive cell." -msgstr "" +msgstr "次に、スーパーセルのサイズを決定してください。ここでは慣用セル (conventional cell) を用いてもかまいません。基本セルがかなり大きい場合 (:math:`a \\sim 10` |Angstrom|) は、基本セルをそのまま用いて進めることもできます。" #: ../../source/quickstart.rst:24 msgid "Prepare an input file for *alm*" -msgstr "" +msgstr "*alm* 用の入力ファイル (input file) を準備する" #: ../../source/quickstart.rst:26 msgid "" @@ -71,27 +71,27 @@ msgid "" "`. Once the input file is properly prepared with " "``MODE = suggest``, necessary displacement patterns can be generated by " "executing *alm* as follows::" -msgstr "" +msgstr "*alm* 用の入力ファイル (例えば alm.in) を作成してください。このファイルには ``&general``、``&interaction``、``&cutoff``、``&position`` の各エントリを含める必要があります。利用可能な入力変数の詳細については :ref:`こちら ` を参照してください。``MODE = suggest`` で入力ファイルを適切に準備すれば、以下のように *alm* を実行することで必要な変位 (displacement) パターンを生成できます::" #: ../../source/quickstart.rst:33 msgid "" "This produces the following files containing the pattern of atomic " "displacements." -msgstr "" +msgstr "これにより、原子変位のパターンを含む以下のファイルが生成されます。" #: ../../source/quickstart.rst:35 msgid "``PREFIX``.HARMONIC_pattern" -msgstr "" +msgstr "``PREFIX``.HARMONIC_pattern" #: ../../source/quickstart.rst:36 msgid "``PREFIX``.ANHARM?_pattern (If ``NORDER`` > 1)" -msgstr "" +msgstr "``PREFIX``.ANHARM?_pattern (``NORDER`` > 1 の場合)" #: ../../source/quickstart.rst:38 msgid "" "In pattern files, all necessary displacement patterns are given in " "**Cartesian coordinates**." -msgstr "" +msgstr "パターンファイルでは、必要なすべての変位パターンが **デカルト座標 (Cartesian coordinates)** で与えられます。" #: ../../source/quickstart.rst:41 msgid "" @@ -99,11 +99,11 @@ msgid "" " of displacements should be specified by each user. (:math:`\\Delta u " "\\sim 0.01` |Angstrom| is usual for calculating harmonic force " "constants.)" -msgstr "" +msgstr "パターンファイルは変位の方向を示すだけです。変位の大きさは各ユーザーが指定する必要があります。(調和力定数 (harmonic force constants) を計算する場合は :math:`\\Delta u \\sim 0.01` |Angstrom| が一般的です。)" #: ../../source/quickstart.rst:45 msgid "Perform SCF calculations to generate displacement-force data set" -msgstr "" +msgstr "変位-力データセットを生成するために SCF 計算を実行する" #: ../../source/quickstart.rst:47 msgid "" @@ -114,7 +114,7 @@ msgid "" " to separate files, say `disp_all.dat` and `force_all.dat`, in Rydberg " "atomic units. The detail of the file format is described on :ref:`this " "page `." -msgstr "" +msgstr "次に、DFT エンジン (または古典的な力場エンジン) に必要な入力ファイルを準備し、各変位配置について原子に働く力を計算してください。すべての配置について原子に働く力が計算できたら、原子変位と原子に働く力を Rydberg 原子単位で別々のファイル (例えば `disp_all.dat` と `force_all.dat`) にまとめてください。ファイル形式の詳細は :ref:`このページ ` で説明されています。" #: ../../source/quickstart.rst:53 msgid "" @@ -122,11 +122,11 @@ msgid "" "for VASP, Quantum ESPRESSO, and xTAPP users. The script files can be " "found in the tools/ directory. We are willing to support other software " "if necessary." -msgstr "" +msgstr "VASP、Quantum ESPRESSO、xTAPP のユーザー向けに、上記の手順を効率化するための補助的な Python スクリプトを提供しています。スクリプトファイルは tools/ ディレクトリにあります。必要であれば他のソフトウェアにも対応する用意があります。" #: ../../source/quickstart.rst:58 msgid "Estimate IFCs by linear regression" -msgstr "" +msgstr "線形回帰によって IFCs を推定する" #: ../../source/quickstart.rst:60 msgid "" @@ -134,36 +134,36 @@ msgid "" " input file `alm.in` to ``MODE = optimize``. In addition please add the " "``&optimize`` entry with appropriate ``DFSET``. Then, IFCs can be " "estimated by executing" -msgstr "" +msgstr "フィッティングを行うには、入力ファイル `alm.in` の変数 ``MODE`` を ``MODE = optimize`` に変更してください。さらに、適切な ``DFSET`` を指定した ``&optimize`` エントリを追加してください。その後、以下を実行することで IFCs を推定できます" #: ../../source/quickstart.rst:67 msgid "which makes the following two files in the working directory." -msgstr "" +msgstr "これにより、作業ディレクトリに以下の 2 つのファイルが生成されます。" #: ../../source/quickstart.rst:69 msgid "``PREFIX``.fcs : The list of force constants" -msgstr "" +msgstr "``PREFIX``.fcs : 力定数 (force constants) のリスト" #: ../../source/quickstart.rst:70 msgid "" "``PREFIX``.xml : XML file containing necessary information for subsequent" " phonon calculations" -msgstr "" +msgstr "``PREFIX``.xml : 後続のフォノン計算に必要な情報を含む XML ファイル" #: ../../source/quickstart.rst:74 msgid "Program anphon" -msgstr "" +msgstr "プログラム anphon" #: ../../source/quickstart.rst:76 msgid "Prepare an input file for *anphon*" -msgstr "" +msgstr "*anphon* 用の入力ファイルを準備する" #: ../../source/quickstart.rst:78 msgid "" "To perform phonon calculations and thermal conductivity calculations, one" " needs to prepare another input file, say `anphon.in`, for the program " "*anphon*." -msgstr "" +msgstr "フォノン計算と熱伝導率 (thermal conductivity) 計算を実行するには、プログラム *anphon* 用に別の入力ファイル (例えば `anphon.in`) を準備する必要があります。" #: ../../source/quickstart.rst:80 msgid "" @@ -171,45 +171,45 @@ msgid "" "``MODE = phonons`` in the ``&general`` entry of anphon.in. Please make " "sure that the ``FCSFILE`` variable is set to the force-constant file (XML" " or HDF5) generated by *alm*." -msgstr "" +msgstr "(調和) フォノン計算を実行したい場合は、anphon.in の ``&general`` エントリに ``MODE = phonons`` と記述してください。``FCSFILE`` 変数が *alm* によって生成された力定数ファイル (XML または HDF5) に設定されていることを確認してください。" #: ../../source/quickstart.rst:82 msgid "" "If one wants to conduct thermal conductivity calculations instead of " "usual phonon calculations, please switch to ``MODE = RTA`` with an " "appropriate ``FCSFILE`` containing cubic IFCs." -msgstr "" +msgstr "通常のフォノン計算ではなく熱伝導率計算を行いたい場合は、3 次の IFCs を含む適切な ``FCSFILE`` を指定して ``MODE = RTA`` に切り替えてください。" #: ../../source/quickstart.rst:84 msgid "" "For details of input variables of anphon, please refer to the :ref:`list " "of input variables for anphon `." -msgstr "" +msgstr "anphon の入力変数の詳細については、:ref:`anphon の入力変数一覧 ` を参照してください。" #: ../../source/quickstart.rst:87 msgid "Execute *anphon*" -msgstr "" +msgstr "*anphon* を実行する" #: ../../source/quickstart.rst:89 msgid "" "Phonon properties and lattice thermal conductivity can be calculated via " "executing ::" -msgstr "" +msgstr "フォノン物性および格子熱伝導率 (lattice thermal conductivity) は、以下を実行することで計算できます::" #: ../../source/quickstart.rst:94 msgid "or ::" -msgstr "" +msgstr "あるいは::" #: ../../source/quickstart.rst:98 msgid "" "Here, ``NPROCS`` is the number of MPI threads. If the code is compiled " "with the OpenMP option, the OpenMP parallelization can also be used by " "setting the ``OMP_NUM_THREADS`` variable as ::" -msgstr "" +msgstr "ここで ``NPROCS`` は MPI スレッド数です。コードが OpenMP オプション付きでコンパイルされている場合は、``OMP_NUM_THREADS`` 変数を以下のように設定することで OpenMP 並列化も利用できます::" #: ../../source/quickstart.rst:104 msgid "The number 16 should be modified appropriately for your environment." -msgstr "" +msgstr "数値 16 はお使いの環境に合わせて適切に変更してください。" #: ../../source/quickstart.rst:107 msgid "" @@ -224,56 +224,56 @@ msgid "" "branches inside the calculation of each phonon self-energy. Therefore, a " "good performance is expected when ``OMP_NUM_THREADS`` is a divisor of " ":math:`N_{j}^{2}`." -msgstr "" +msgstr "MPI+OpenMP ハイブリッド並列化は、``MODE = RTA`` で熱伝導率を計算する際に利用できます。この計算では、すべての :math:`N_{\\boldsymbol{q},irred}\\times N_{j}` 個のフォノンモードの非調和自己エネルギー (anharmonic self-energies) を計算する必要があります。ここで :math:`N_{\\boldsymbol{q},irred}` と :math:`N_{j}` は、それぞれ既約 :math:`q` 点の数とフォノン分枝の数です。これらのフォノンモードは ``NPROCS`` 個の MPI スレッドに分散され、フォノン自己エネルギーが並列に計算されます。OpenMP は、各フォノン自己エネルギーの計算内部での :math:`N_{j}` 個の分枝にわたる二重ループに用いられます。したがって、``OMP_NUM_THREADS`` が :math:`N_{j}^{2}` の約数である場合に良好な性能が期待されます。" #: ../../source/quickstart.rst:110 msgid "" "When the calculation finishes normally, various files are generated in " "the working directory." -msgstr "" +msgstr "計算が正常に終了すると、作業ディレクトリにさまざまなファイルが生成されます。" #: ../../source/quickstart.rst:112 msgid "``PREFIX``.bands : Phonon dispersion along designated Brillouin zone paths" -msgstr "" +msgstr "``PREFIX``.bands : 指定したブリルアンゾーン (Brillouin zone) 経路に沿ったフォノン分散" #: ../../source/quickstart.rst:113 msgid "``PREFIX``.dos : (Atom projected) phonon DOS" -msgstr "" +msgstr "``PREFIX``.dos : (原子射影された) フォノン状態密度 (DOS)" #: ../../source/quickstart.rst:114 msgid "``PREFIX``.thermo : Thermodynamic functions" -msgstr "" +msgstr "``PREFIX``.thermo : 熱力学関数" #: ../../source/quickstart.rst:115 msgid "``PREFIX``.msd : Mean-square displacement of atoms" -msgstr "" +msgstr "``PREFIX``.msd : 原子の平均二乗変位" #: ../../source/quickstart.rst:116 msgid "..." -msgstr "" +msgstr "..." #: ../../source/quickstart.rst:118 msgid "" "The complete list of output files can be found :ref:`here " "`." -msgstr "" +msgstr "出力ファイル (output file) の完全な一覧は :ref:`こちら ` で確認できます。" #: ../../source/quickstart.rst:121 msgid "Analyze the result" -msgstr "" +msgstr "結果を解析する" #: ../../source/quickstart.rst:123 msgid "" "One can plot the phonon dispersion relation or phonon DOS using gnuplot. " "Alternatively, one can use a small script in the ``tools/`` directory for" " visualizing these results. For example, ::" -msgstr "" +msgstr "gnuplot を用いてフォノン分散関係やフォノン状態密度をプロットできます。あるいは、これらの結果を可視化するために ``tools/`` ディレクトリ内の小さなスクリプトを利用することもできます。例えば::" #: ../../source/quickstart.rst:130 msgid "" "shows the phonon dispersion relation. Available command line options can " "be displayed by" -msgstr "" +msgstr "とすると、フォノン分散関係が表示されます。利用可能なコマンドラインオプションは以下で表示できます" #: ../../source/quickstart.rst:136 msgid "" @@ -281,13 +281,12 @@ msgid "" "``analyze_phonons.py`` may be useful to analyze the result of thermal " "conductivity calculations. For example, phonon lifetimes and mean-free-" "path at 300 K can be extracted by" -msgstr "" +msgstr "フォノン状態密度用にも同様のスクリプトを提供しています。別のスクリプト ``analyze_phonons.py`` は、熱伝導率計算の結果を解析するのに役立ちます。例えば、300 K でのフォノン寿命と平均自由行程は以下で抽出できます" #: ../../source/quickstart.rst:143 msgid "It can also estimate a cumulative thermal conductivity by" -msgstr "" +msgstr "また、以下によって累積熱伝導率を推定することもできます" #: ../../source/quickstart.rst:150 msgid "For details, see the tutorial." -msgstr "" - +msgstr "詳細については、チュートリアル (tutorial) を参照してください。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial.po b/docs/source/locale/ja/LC_MESSAGES/tutorial.po index d2a90e4e..3128a0c6 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial.po @@ -21,5 +21,5 @@ msgstr "" #: ../../source/tutorial.rst:2 msgid "Tutorial" -msgstr "" +msgstr "チュートリアル" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po index 1f0d9fb9..55770a29 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_ifc.po @@ -21,7 +21,7 @@ msgstr "" #: ../../source/tutorial_pages/bto_ifc.rst:12 msgid "BaTiO\\ :sub:`3` : Anharmonic interatomic force constants (IFCs)" -msgstr "" +msgstr "BaTiO\\ :sub:`3` : 非調和原子間力定数 (anharmonic interatomic force constants, IFCs)" #: ../../source/tutorial_pages/bto_ifc.rst:14 msgid "" @@ -29,19 +29,19 @@ msgid "" "constants (IFCs) using ALAMODE, especially for strongly anharmonic " "materials. The target material is cubic BaTiO\\ :sub:`3`, which exhibits " "a strong lattice anharmonicity." -msgstr "" +msgstr "このページでは、ALAMODE を用いて、特に強い非調和 (anharmonic) 性を持つ物質に対して非調和原子間力定数 (IFCs) を計算する方法を説明します。対象とする物質は、強い格子非調和性を示す立方晶 BaTiO\\ :sub:`3` です。" #: ../../source/tutorial_pages/bto_ifc.rst:17 msgid "The example input files are provided in **example/BaTiO3/anharm_IFCs**." -msgstr "" +msgstr "サンプルの入力ファイルは **example/BaTiO3/anharm_IFCs** に用意されています。" #: ../../source/tutorial_pages/bto_ifc.rst:19 msgid "Let's move to the example directory." -msgstr "" +msgstr "サンプルのディレクトリに移動しましょう。" #: ../../source/tutorial_pages/bto_ifc.rst:29 msgid "1. Generate the randomly displaced supercells" -msgstr "" +msgstr "1. ランダムに変位させたスーパーセル (supercell) の生成" #: ../../source/tutorial_pages/bto_ifc.rst:32 msgid "" @@ -49,13 +49,13 @@ msgid "" "displacements for weakly anharmonic materials or materials without " "imaginary harmonic frequencies. Please see :ref:`Tutorial 7.6 " "` for details." -msgstr "" +msgstr "弱い非調和性を持つ物質や、虚の調和 (harmonic) 振動数を持たない物質に対しては、ランダムな変位 (displacement) を持つスーパーセルをより効率的に生成する方法があります。詳細は :ref:`Tutorial 7.6 ` をご覧ください。" #: ../../source/tutorial_pages/bto_ifc.rst:36 msgid "" "We use the *ab initio* molecular dynamics (AIMD) calculations to generate" " the supercells with random displacements." -msgstr "" +msgstr "ランダムな変位を持つスーパーセルを生成するために、*第一原理* 分子動力学 (ab initio molecular dynamics, AIMD) 計算を用います。" #: ../../source/tutorial_pages/bto_ifc.rst:38 msgid "" @@ -64,34 +64,34 @@ msgid "" "by yourself and run the AIMD calculation to obtain :red:`vasprun.xml` " "(You can skip this part because :red:`vasprun.xml` is provided in " "**1_vasp_md/reference**)." -msgstr "" +msgstr "サンプルの VASP 入力は **example/BaTiO3/anharm_IFCs/1_vasp_md** に用意されています。:red:`POTCAR` ファイルをご自身で準備し、AIMD 計算を実行して :red:`vasprun.xml` を取得してください (:red:`vasprun.xml` は **1_vasp_md/reference** に用意されているため、この部分は省略できます)。" #: ../../source/tutorial_pages/bto_ifc.rst:42 msgid "" "Next, we generate the supercells with random atomic displacements from " "the AIMD trajectory. First, we move to the **1_configurations** directory" " and copy :red:`vasprun.xml`" -msgstr "" +msgstr "次に、AIMD の軌跡からランダムな原子変位を持つスーパーセルを生成します。まず、**1_configurations** ディレクトリに移動し、:red:`vasprun.xml` をコピーします。" #: ../../source/tutorial_pages/bto_ifc.rst:51 msgid "" ":red:`POSCAR_ref_supercell` is the structure of the reference supercell " "for which we want to calculate the IFCs." -msgstr "" +msgstr ":red:`POSCAR_ref_supercell` は、IFCs を計算したい参照スーパーセルの構造です。" #: ../../source/tutorial_pages/bto_ifc.rst:57 msgid "" "Here, the option ``-e 1001:5000:50`` means that we sample from the " "1001-th snapshot to the 5000-th snapshot with the sampling step of 50 " "time-steps. Thus, 80 configurations are generated in this case." -msgstr "" +msgstr "ここで、オプション ``-e 1001:5000:50`` は、1001 番目のスナップショットから 5000 番目のスナップショットまでを、50 タイムステップのサンプリング間隔でサンプリングすることを意味します。したがって、この場合は 80 個の配置が生成されます。" #: ../../source/tutorial_pages/bto_ifc.rst:60 msgid "" "The option ``--random --mag 0.04`` adds random displacements of 0.04 " "|Angstrom| to each atom in the extracted snapshots to reduce correlations" " between successive snapshots." -msgstr "" +msgstr "オプション ``--random --mag 0.04`` は、連続するスナップショット間の相関を減らすために、抽出された各スナップショット内の各原子に 0.04 |Angstrom| のランダムな変位を加えます。" #: ../../source/tutorial_pages/bto_ifc.rst:65 msgid "" @@ -100,15 +100,15 @@ msgid "" "atomic forces obtained in AIMD are not directly used to calculate the " "IFCs. In fact, we use the following parameters, which are different from " "the subsequent calculation of the displacement-force data." -msgstr "" +msgstr "AIMD 計算の目的はランダムな構造を生成することだけであり、AIMD で得られる原子に働く力 (force) は IFCs の計算に直接は使われないため、AIMD 計算ではそれほど厳しくない収束基準を用いてもかまいません。実際、ここでは以下のパラメータを用いており、これは後続の変位-力 (displacement-force) データの計算とは異なります。" #: ../../source/tutorial_pages/bto_ifc.rst:69 msgid "ENCUT = 400, EDIFF = 1.0E-6" -msgstr "" +msgstr "ENCUT = 400, EDIFF = 1.0E-6" #: ../../source/tutorial_pages/bto_ifc.rst:71 msgid "2x2x2 kmesh" -msgstr "" +msgstr "2x2x2 の k メッシュ" #: ../../source/tutorial_pages/bto_ifc.rst:73 msgid "" @@ -116,7 +116,7 @@ msgid "" "trajectory widely samples the low-energy landscape of the potential " "energy surface. We choose 300 K in this case, which is comparable to or " "lower than the structural transition temperatures of the target material." -msgstr "" +msgstr "AIMD 計算における温度は、生成される軌跡がポテンシャルエネルギー曲面の低エネルギー領域を広くサンプリングするように選びます。この場合は 300 K を選んでおり、これは対象物質の構造相転移温度と同程度かそれ以下です。" #: ../../source/tutorial_pages/bto_ifc.rst:79 msgid "" @@ -125,7 +125,7 @@ msgid "" "check the convergence of the calculated physical quantities by changing " "the number of random configurations from which we extract the anharmonic " "IFCs." -msgstr "" +msgstr "ランダムな配置の数は、生成される IFCs の組がその数に対して収束するように選ぶべきです。理想的には、非調和力定数 (anharmonic force constants) を抽出するランダムな配置の数を変えて、計算される物理量の収束を確認すべきです。" #: ../../source/tutorial_pages/bto_ifc.rst:84 msgid "" @@ -133,17 +133,17 @@ msgid "" "configurations will do for the calculation of cubic and quartic IFCs. We " "can reduce the number of configurations if we calculate only the cubic " "IFCs." -msgstr "" +msgstr "問題によりますが、経験則としては、3 次および 4 次の IFCs の計算には 100〜1000 個の配置で十分です。3 次の IFCs のみを計算する場合は、配置の数を減らすことができます。" #: ../../source/tutorial_pages/bto_ifc.rst:91 msgid "2. Generate the displacement-force data" -msgstr "" +msgstr "2. 変位-力データの生成" #: ../../source/tutorial_pages/bto_ifc.rst:93 msgid "" "We calculate the atomic forces for each random configuration generated in" " the previous step." -msgstr "" +msgstr "前のステップで生成した各ランダム配置について、原子に働く力を計算します。" #: ../../source/tutorial_pages/bto_ifc.rst:95 msgid "" @@ -151,36 +151,36 @@ msgid "" " in **example/BaTiO3/anharm_IFCs/2_vasp_dfset**. After running the VASP " "calculations, collect the resultant :red:`vasprun.xml` of each " "calculation in **example/BaTiO3/anharm_IFCs/2_vasp_dfset**." -msgstr "" +msgstr "その他の VASP 入力ファイル (:red:`INCAR` および :red:`KPOINTS`) は **example/BaTiO3/anharm_IFCs/2_vasp_dfset** に用意されています。VASP 計算を実行した後、各計算で得られた :red:`vasprun.xml` を **example/BaTiO3/anharm_IFCs/2_vasp_dfset** に集めてください。" #: ../../source/tutorial_pages/bto_ifc.rst:99 msgid "" "If you want to skip the VASP calculations, please copy or move the 80 " ":red:`vasprun.xml` files provided in **2_vasp_dfset/reference** to " "**2_vasp_dfset**." -msgstr "" +msgstr "VASP 計算を省略したい場合は、**2_vasp_dfset/reference** に用意されている 80 個の :red:`vasprun.xml` ファイルを **2_vasp_dfset** にコピーまたは移動してください。" #: ../../source/tutorial_pages/bto_ifc.rst:102 msgid "Generate the displacement-force data with the command" -msgstr "" +msgstr "次のコマンドで変位-力データを生成します。" #: ../../source/tutorial_pages/bto_ifc.rst:110 msgid "" "The generated :red:`DFSET_AIMD_random` stores the atomic displacements " "and the atomic forces in each configuration, from which we can calculate " "the anharmonic IFCs." -msgstr "" +msgstr "生成された :red:`DFSET_AIMD_random` には、各配置における原子変位と原子に働く力が格納されており、これらから非調和 IFCs を計算できます。" #: ../../source/tutorial_pages/bto_ifc.rst:116 msgid "3. Cross validation (CV)" -msgstr "" +msgstr "3. 交差検証 (cross validation, CV)" #: ../../source/tutorial_pages/bto_ifc.rst:118 msgid "" "We assume that the harmonic force constants are already calculated. " "Please use the method explained in :ref:`Tutorial 7.1 " "` for the calculation of harmonic IFCs." -msgstr "" +msgstr "ここでは、調和力定数 (harmonic force constants) がすでに計算されているものと仮定します。調和 IFCs の計算には、:ref:`Tutorial 7.1 ` で説明されている方法を用いてください。" #: ../../source/tutorial_pages/bto_ifc.rst:121 msgid "" @@ -188,11 +188,11 @@ msgid "" "regularization (:math:`\\alpha`) in the elastic-net or adaptive lasso. " "Please see :ref:`the documentation ` for the notation " "and the theoretical background." -msgstr "" +msgstr "交差検証では、elastic-net または adaptive lasso における正則化の最適な強さ (:math:`\\alpha`) を決定します。記法と理論的背景については :ref:`ドキュメント ` をご覧ください。" #: ../../source/tutorial_pages/bto_ifc.rst:124 msgid "You can run the CV calculation with the following commands." -msgstr "" +msgstr "CV 計算は、以下のコマンドで実行できます。" #: ../../source/tutorial_pages/bto_ifc.rst:131 msgid "" @@ -200,7 +200,7 @@ msgid "" "we fix the harmonic IFCs with the values in the given file. This is " "because we would like to capture the stability or the curvature of the " "potential energy surface at the reference structure accurately." -msgstr "" +msgstr ":red:`BTO_alm_cv.in` における ``FC2FIX = ../cBTO222_harmonic.xml`` は、与えられたファイル内の値で調和 IFCs を固定することを意味します。これは、参照構造におけるポテンシャルエネルギー曲面の安定性、すなわち曲率を正確に捉えたいためです。" #: ../../source/tutorial_pages/bto_ifc.rst:135 msgid "" @@ -212,11 +212,11 @@ msgid "" "restricting the quartic IFCs to up-to-three-body terms and the higher " "order IFCs to up-to-two-body terms since the higher-order IFCs will be " "more localized in space." -msgstr "" +msgstr "``NBODY = 2 3 3`` により、4 次の IFCs を 3 体までの項に制限します。この扱いにより計算コストが減り、自由度の数を減らすことでフィッティングがより頑健になります。``NBODY`` タグの最適な選び方は物質や変位-力データの数に依存しますが、高次の IFCs ほど空間的に局在するため、4 次の IFCs を 3 体まで、より高次の IFCs を 2 体までに制限することを推奨します。" #: ../../source/tutorial_pages/bto_ifc.rst:141 msgid "Plotting the generated :red:`cBTO222.cvscore` with" -msgstr "" +msgstr "生成された :red:`cBTO222.cvscore` を次のようにプロットすると、" #: ../../source/tutorial_pages/bto_ifc.rst:147 msgid "" @@ -224,58 +224,57 @@ msgid "" "30`` in ``&optimize``-field to get exactly the same plot. Otherwise, the " "calculation is stopped before calculations with small :math:`\\alpha` are" " performed to save the computational cost." -msgstr "" +msgstr "以下のプロットが得られます。まったく同じプロットを得るには、``&optimize`` フィールドで ``STOP_CRITERION = 30`` を設定する必要があることに注意してください。そうしないと、計算コストを節約するために、小さい :math:`\\alpha` での計算が実行される前に計算が停止します。" #: ../../source/tutorial_pages/bto_ifc.rst:156 msgid "The result of the CV calculation for BaTiO\\ :sub:`3`." -msgstr "" +msgstr "BaTiO\\ :sub:`3` に対する CV 計算の結果。" #: ../../source/tutorial_pages/bto_ifc.rst:158 msgid "" "We can see that the CV score takes a minimum at the optimal " ":math:`\\alpha`, which can be read from the last line of " ":red:`cBTO222.cvscore`. ::" -msgstr "" +msgstr "CV スコアが最適な :math:`\\alpha` で最小値をとることがわかります。この値は :red:`cBTO222.cvscore` の最終行から読み取ることができます。 ::" #: ../../source/tutorial_pages/bto_ifc.rst:166 msgid "4. Calculation of IFCs" -msgstr "" +msgstr "4. IFCs の計算" #: ../../source/tutorial_pages/bto_ifc.rst:168 msgid "" "Finally, we calculate the IFCs of BaTiO\\ :sub:`3` in " "**example/BaTiO3/anharm_IFCs/4_optimize**." -msgstr "" +msgstr "最後に、**example/BaTiO3/anharm_IFCs/4_optimize** で BaTiO\\ :sub:`3` の IFCs を計算します。" #: ../../source/tutorial_pages/bto_ifc.rst:174 msgid "" "To prepare the input file, we copy the input of CV and set ``L1_ALPHA`` " "with the optimal value by adding the new line in ``&optimize``-field. ::" -msgstr "" +msgstr "入力ファイルを準備するために、CV の入力をコピーし、``&optimize`` フィールドに新しい行を追加して ``L1_ALPHA`` に最適値を設定します。 ::" #: ../../source/tutorial_pages/bto_ifc.rst:180 msgid "Also, change ``CV=4`` in ``&optimize``-field to ::" -msgstr "" +msgstr "また、``&optimize`` フィールドの ``CV=4`` を次のように変更します。 ::" #: ../../source/tutorial_pages/bto_ifc.rst:185 msgid "" "You can also use a smaller value for ``CONV_TOL`` to get a more accurate " "result." -msgstr "" +msgstr "より正確な結果を得るために、``CONV_TOL`` に小さい値を用いることもできます。" #: ../../source/tutorial_pages/bto_ifc.rst:187 msgid "With the input file prepared, run the calculation with" -msgstr "" +msgstr "入力ファイルを準備したら、次のコマンドで計算を実行します。" #: ../../source/tutorial_pages/bto_ifc.rst:193 msgid "" "The calculated IFCs are written out in :red:`cBTO222.fcs` and " ":red:`cBTO222.xml`." -msgstr "" +msgstr "計算された IFCs は :red:`cBTO222.fcs` と :red:`cBTO222.xml` に書き出されます。" #: ../../source/tutorial_pages/bto_ifc.rst:195 msgid "" "Checking :red:`BTO_alm_opt.log`, we can see that the fitting is " "successful with a small residual error. ::" -msgstr "" - +msgstr ":red:`BTO_alm_opt.log` を確認すると、小さな残差誤差でフィッティングが成功していることがわかります。 ::" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po index 13ea6b0e..3e5ccde6 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/bto_scph_relax.po @@ -21,7 +21,7 @@ msgstr "" #: ../../source/tutorial_pages/bto_scph_relax.rst:12 msgid "BaTiO\\ :sub:`3` : An SCPH-based structural optimization example" -msgstr "" +msgstr "BaTiO\\ :sub:`3` : SCPHに基づく構造最適化の例" #: ../../source/tutorial_pages/bto_scph_relax.rst:14 msgid "" @@ -30,19 +30,19 @@ msgid "" "structural phase transition of BaTiO\\ :sub:`3`. We fix the shape of the " "unit cell and calculate the temperature(:math:`T`)-dependence of the " "atomic positions." -msgstr "" +msgstr "このページでは、SCPH理論に基づいて有限温度における結晶構造を計算する方法を説明します。ここでは、BaTiO\\ :sub:`3` の立方晶-正方晶構造相転移を計算します。単位胞 (unit cell) の形状を固定し、原子位置の温度 (:math:`T`) 依存性を計算します。" #: ../../source/tutorial_pages/bto_scph_relax.rst:18 msgid "The example input files are provided in **example/BaTiO3/scph_relax**." -msgstr "" +msgstr "例題の入力ファイル (input file) は **example/BaTiO3/scph_relax** に用意されています。" #: ../../source/tutorial_pages/bto_scph_relax.rst:20 msgid "Let's move to the example directory" -msgstr "" +msgstr "例題のディレクトリに移動しましょう" #: ../../source/tutorial_pages/bto_scph_relax.rst:30 msgid "1. Prepare force constants" -msgstr "" +msgstr "1. 力定数 (force constants) を準備する" #: ../../source/tutorial_pages/bto_scph_relax.rst:32 msgid "" @@ -50,7 +50,7 @@ msgid "" "are already calculated up to the fourth order. Please copy the file of " "IFCs calculated in :ref:`Tutorial 7.5 ` to the " "current directory." -msgstr "" +msgstr "このチュートリアル (tutorial) では、調和 (harmonic) および非調和 (anharmonic) 力定数が4次まですでに計算されていることを前提とします。:ref:`Tutorial 7.5 ` で計算した原子間力定数 (IFCs) のファイルをカレントディレクトリにコピーしてください。" #: ../../source/tutorial_pages/bto_scph_relax.rst:42 msgid "" @@ -58,7 +58,7 @@ msgid "" "symmetry (cubic phase in the case of BaTiO\\ :sub:`3`) to calculate the " "structural phase transitions. This is because the calculated set of IFCs " "satisfies the symmetry at this reference structure." -msgstr "" +msgstr "構造相転移を計算するには、最も高い対称性を持つ相（BaTiO\\ :sub:`3` の場合は立方晶相）で力定数を計算する必要があります。これは、計算された原子間力定数の組がこの参照構造における対称性を満たすためです。" #: ../../source/tutorial_pages/bto_scph_relax.rst:46 msgid "" @@ -66,11 +66,11 @@ msgid "" "that case, the generated IFCs do not satisfy the symmetry between the " "states with opposite polarizations, and the structure will not converge " "to the high-symmetry cubic phase at high temperatures." -msgstr "" +msgstr "例えば、斜方晶構造で原子間力定数を計算するとします。その場合、生成された原子間力定数は反対の分極を持つ状態間の対称性を満たさず、構造は高温で高対称な立方晶相に収束しません。" #: ../../source/tutorial_pages/bto_scph_relax.rst:53 msgid "2. Prepare the input file" -msgstr "" +msgstr "2. 入力ファイルを準備する" #: ../../source/tutorial_pages/bto_scph_relax.rst:55 msgid "" @@ -78,20 +78,20 @@ msgid "" "reference structure (See :ref:`Tutorial 7.4 ` " "for example), we need to set ``RELAX_STR``-tag in ``&scph``-field, " "``&relax``-field, and ``&displace``-field properly." -msgstr "" +msgstr "固定された参照構造でのSCPH計算の入力ファイル（例として :ref:`Tutorial 7.4 ` を参照）に加えて、``&scph`` フィールドの ``RELAX_STR`` タグ、``&relax`` フィールド、``&displace`` フィールドを適切に設定する必要があります。" #: ../../source/tutorial_pages/bto_scph_relax.rst:59 msgid "" "We specify the initial atomic displacements in ``&displace``-field, which" " are added to the high-symmetry reference structure. This is necessary to" " induce spontaneous symmetry breaking from the cubic phase." -msgstr "" +msgstr "``&displace`` フィールドで初期の原子変位 (displacement) を指定します。これは高対称な参照構造に加えられます。これは立方晶相からの自発的対称性の破れを誘起するために必要です。" #: ../../source/tutorial_pages/bto_scph_relax.rst:63 msgid "" "The input file of the anphon calculation is :red:`BTO_scph_thermo.in`. " "The lines ::" -msgstr "" +msgstr "anphon計算の入力ファイルは :red:`BTO_scph_thermo.in` です。次の行 ::" #: ../../source/tutorial_pages/bto_scph_relax.rst:71 msgid "" @@ -105,14 +105,14 @@ msgid "" " that we focus on the :math:`z`-component of the second atom (Ti). Please" " see :ref:`the documentation ` for more detailed" " explanations." -msgstr "" +msgstr "は冷却計算用です。``SET_INIT_STR = 3`` の場合、前の温度での構造が高対称相に収束していれば、SCPHに基づく構造最適化の初期構造が ``&displace`` フィールドから設定されます。原子変位の ``COOLING_U0_INDEX`` 番目の成分が ``COOLING_U0_THR`` [Bohr] より小さい場合、構造は高対称相にあると見なされます。成分はゼロから数えるため、``COOLING_U0_INDEX = 5`` は2番目の原子 (Ti) の :math:`z` 成分に着目することを意味します。より詳しい説明については :ref:`the documentation ` を参照してください。" #: ../../source/tutorial_pages/bto_scph_relax.rst:81 msgid "" "To perform the heating calculation, set ``LOWER_TEMP = 0`` in " "``&scph``-field and ``SET_INIT_STR = 2``. Then, write the low-temperature" " structure to the ``&displace``-field." -msgstr "" +msgstr "加熱計算を行うには、``&scph`` フィールドで ``LOWER_TEMP = 0`` および ``SET_INIT_STR = 2`` を設定します。そして、低温の構造を ``&displace`` フィールドに記述します。" #: ../../source/tutorial_pages/bto_scph_relax.rst:85 msgid "" @@ -120,7 +120,7 @@ msgid "" "computational cost. Convergence with respect to ``KMESH_SCPH`` and the " "threshold ``COORD_CONV_TOL`` needs to be carefully checked to obtain " "accurate calculation results." -msgstr "" +msgstr "計算コストを節約するため、``KMESH_SCPH = 4 4 4`` という粗いSCPH :math:`q` メッシュを使用します。正確な計算結果を得るには、``KMESH_SCPH`` および閾値 ``COORD_CONV_TOL`` に関する収束を注意深く確認する必要があります。" #: ../../source/tutorial_pages/bto_scph_relax.rst:91 msgid "" @@ -131,11 +131,11 @@ msgid "" "problem can be partially avoided by choosing a larger :math:`T`-step and " "estimating the transition temperature from the crossing point of the free" " energies with different phases." -msgstr "" +msgstr "相転移のすぐ近傍では、自由エネルギーの勾配がほとんど消失するため、構造の収束が著しく遅くなります。このような場合、より複雑な構造を持つ材料について滑らかな :math:`T` 依存性を得ることが難しいことがあります。この問題は、より大きな :math:`T` ステップを選び、異なる相の自由エネルギーの交点から転移温度を見積もることで部分的に回避できます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:99 msgid "Now, run the calculation with" -msgstr "" +msgstr "それでは、次のコマンドで計算を実行します" #: ../../source/tutorial_pages/bto_scph_relax.rst:108 msgid "" @@ -145,25 +145,25 @@ msgid "" " or make ``TMAX = 400`` smaller. The structure will not be completely " "convergent for large ``COORD_CONV_TOL``, but you will be able to get the " "overview of the calculation." -msgstr "" +msgstr "並列化を使用しない場合、計算には10分以上かかることがあります。より短い時間で計算を試したい場合は、``COORD_CONV_TOL = 1.0e-5`` や ``DT = 25`` に大きな値を使用するか、``TMAX = 400`` を小さくしてください。``COORD_CONV_TOL`` が大きいと構造は完全には収束しませんが、計算の概要を把握することができます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:115 msgid "" "The calculation time may be shorter in the future as we will implement a " "more sophisticated algorithm for the structure update." -msgstr "" +msgstr "構造更新のためのより洗練されたアルゴリズムを実装する予定であるため、計算時間は将来的に短くなる可能性があります。" #: ../../source/tutorial_pages/bto_scph_relax.rst:119 msgid "3. Analyze the calculation results" -msgstr "" +msgstr "3. 計算結果を解析する" #: ../../source/tutorial_pages/bto_scph_relax.rst:121 msgid "Plotting the result with" -msgstr "" +msgstr "次のコマンドで結果をプロットすると" #: ../../source/tutorial_pages/bto_scph_relax.rst:127 msgid "you will get the following plot." -msgstr "" +msgstr "次のプロットが得られます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:129 msgid "" @@ -172,17 +172,17 @@ msgid "" "temperatures, the atoms are displaced along the :math:`z`-direction, and " "the structure is in the tetragonal phase. The estimated transition " "temperature (:math:`T_c`) is around 150~175 K." -msgstr "" +msgstr "高温では原子変位がゼロであり、構造は高対称な立方晶相に収束します。低温では、原子は :math:`z` 方向に変位し、構造は正方晶相になります。見積もられた転移温度 (:math:`T_c`) はおよそ150~175 Kです。" #: ../../source/tutorial_pages/bto_scph_relax.rst:139 msgid "" "The :math:`T`-dependence of the atomic displacements in cubic-tetragonal " "structural phase transition of BaTiO\\ :sub:`3`." -msgstr "" +msgstr "BaTiO\\ :sub:`3` の立方晶-正方晶構造相転移における原子変位の :math:`T` 依存性。" #: ../../source/tutorial_pages/bto_scph_relax.rst:142 msgid "The plot of the free energy can be obtained with" -msgstr "" +msgstr "自由エネルギーのプロットは次のコマンドで得られます" #: ../../source/tutorial_pages/bto_scph_relax.rst:148 #, python-brace-format @@ -195,19 +195,19 @@ msgid "" "phases are equal at :math:`T_c`. Thus, we can see the competition between" " the enthalpy and the entropic terms in the :math:`T`-dependence of the " "crystal structure." -msgstr "" +msgstr "静的エネルギー :math:`U_0` が単調に増加する一方で、振動自由エネルギー :math:`F_{vib}` は温度とともに単調に減少することがわかります。このような :math:`U_0` と :math:`F_{vib}` の変化は、特に相転移付近で顕著です。2つの相の自由エネルギーは :math:`T_c` で等しいため、全自由エネルギーの変化はそれほど大きくありません。このように、結晶構造の :math:`T` 依存性において、エンタルピー項とエントロピー項の競合を見ることができます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:161 msgid "" "The :math:`T`-dependence of the free energy in cubic-tetragonal " "structural phase transition of BaTiO\\ :sub:`3`." -msgstr "" +msgstr "BaTiO\\ :sub:`3` の立方晶-正方晶構造相転移における自由エネルギーの :math:`T` 依存性。" #: ../../source/tutorial_pages/bto_scph_relax.rst:166 msgid "" "We can estimate :math:`T_c` more accurately from the crossing point of " "the free energies of different phases." -msgstr "" +msgstr "異なる相の自由エネルギーの交点から、:math:`T_c` をより正確に見積もることができます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:168 #, python-brace-format @@ -220,7 +220,7 @@ msgid "" "large to see the crossing point and the hysteresis, we can extrapolate " "the free energy difference :math:`F_{cubic}-F_{tetra}` from the low " "temperature to estimate :math:`T_c`." -msgstr "" +msgstr "初期変位なしで冷却計算を行うと、低温側で立方晶相の自由エネルギーが得られます。加熱計算を行うと、高温側で正方晶相の自由エネルギーが得られる場合があります。そして、:math:`T` ステップ (``DT``) が十分に小さければ交点を見つけることができます。``DT`` が大きすぎて交点やヒステリシスが見えない場合は、自由エネルギー差 :math:`F_{cubic}-F_{tetra}` を低温側から外挿して :math:`T_c` を見積もることができます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:177 msgid "" @@ -229,20 +229,20 @@ msgid "" "lower temperatures (tetragonal-orthorhombic and orthorhombic-rhombohedral" " transition), the symmetry of the low-:math:`T` phases are not subgroups " "of the symmetry of the high-:math:`T` phases." -msgstr "" +msgstr "BaTiO\\ :sub:`3` は4つの異なる相の間で3段階の構造相転移を示します。より低温で起こる他の2つの相転移（正方晶-斜方晶および斜方晶-菱面体晶転移）については、低 :math:`T` 相の対称性は高 :math:`T` 相の対称性の部分群ではありません。" #: ../../source/tutorial_pages/bto_scph_relax.rst:181 msgid "" "In such cases, we recommend calculating cubic-orthorhombic and cubic-" "rhombohedral phase transitions separately and comparing the free energies" " because" -msgstr "" +msgstr "このような場合、立方晶-斜方晶および立方晶-菱面体晶の相転移を個別に計算し、自由エネルギーを比較することを推奨します。その理由は次のとおりです" #: ../../source/tutorial_pages/bto_scph_relax.rst:184 msgid "" "The calculated hysteresis does not necessarily reflect the physics if the" " transition is strongly first-order." -msgstr "" +msgstr "転移が強い一次転移である場合、計算されたヒステリシスは必ずしも物理を反映しません。" #: ../../source/tutorial_pages/bto_scph_relax.rst:186 msgid "" @@ -251,7 +251,7 @@ msgid "" "calculation is the common subgroup of the symmetry groups of these two " "phases, while we can take advantage of the full symmetry of the " "orthorhombic phase if we calculate the cubic-ortho transition instead." -msgstr "" +msgstr "対称性は計算をより安定かつ効率的にします。正方晶-斜方晶転移を直接計算すると、計算で使用される対称性はこれら2つの相の対称群の共通部分群になりますが、代わりに立方晶-斜方晶転移を計算すると斜方晶相の完全な対称性を活用できます。" #: ../../source/tutorial_pages/bto_scph_relax.rst:192 msgid "" @@ -259,11 +259,10 @@ msgid "" " strain-harmonic-IFC coupling if we relax the unit cell as well. The " "strain-force coupling is not necessary for BaTiO\\ :sub:`3` because they " "are zero from symmetry." -msgstr "" +msgstr "単位胞も緩和する場合は、追加の入力、弾性定数、およびひずみ-調和IFC結合 (strain-harmonic-IFC coupling) を準備する必要があります。ひずみ-力結合はBaTiO\\ :sub:`3` では対称性からゼロになるため必要ありません。" #: ../../source/tutorial_pages/bto_scph_relax.rst:195 msgid "" "Please see the :ref:`Tutorial 7.8 ` for the" " details of the preparation of these inputs." -msgstr "" - +msgstr "これらの入力の準備の詳細については、:ref:`Tutorial 7.8 ` を参照してください。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po index edf1316f..21010fa1 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/pbte_nonanalytic_correction.po @@ -21,32 +21,32 @@ msgstr "" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:10 msgid "PbTe (non-analytic correction)" -msgstr "" +msgstr "PbTe (非解析補正 (non-analytic correction))" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:12 msgid "" "This part demonstrates how to include the non-analytic correction in " "phonon and thermal conductivity calculations of polar semiconductors." -msgstr "" +msgstr "この章では、極性半導体のフォノンおよび熱伝導率 (thermal conductivity) 計算において非解析補正を取り入れる方法を解説します。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:14 msgid "All input files can be found at the **example/PbTe** subdirectory." -msgstr "" +msgstr "すべての入力ファイルは **example/PbTe** サブディレクトリにあります。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:16 msgid "Let's move to the example directory" -msgstr "" +msgstr "それでは example ディレクトリに移動しましょう。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:26 msgid "1. Build a supercell and generate displacements" -msgstr "" +msgstr "1. スーパーセル (supercell) を構築し、変位 (displacement) を生成する" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:28 msgid "" "In this tutorial, we build a 4x4x4 supercell of the primitive cell of " "PbTe containing 2 atoms. The crystal structure of the primitive cell in " "the VASP POSCAR format is" -msgstr "" +msgstr "このチュートリアル (tutorial) では、2 原子を含む PbTe の基本セル (primitive cell) の 4x4x4 スーパーセルを構築します。VASP POSCAR 形式における基本セルの結晶構造は次のとおりです。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:33 msgid "" @@ -55,11 +55,11 @@ msgid "" "libraries, such as ``ase`` or ``pymatgen``. This time, we will use the " "python script ``makedisp_vasp.py`` in the working directory. To use this " "script, ``pymatgen`` needs to be installed (if you have not):" -msgstr "" +msgstr "それでは 4x4x4 スーパーセルを構築しましょう。これは自分で簡単なスクリプトを作成するか、``ase`` や ``pymatgen`` といった一般的なライブラリに実装された方法を使うことで行えます。今回は作業ディレクトリにある python スクリプト ``makedisp_vasp.py`` を使用します。このスクリプトを使うには、(まだの場合は) ``pymatgen`` をインストールする必要があります。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:42 msgid "Then, edit the header part of the script." -msgstr "" +msgstr "次に、スクリプトのヘッダー部分を編集します。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:47 #, python-brace-format @@ -70,18 +70,18 @@ msgid "" " as :math:`(\\boldsymbol{a}_s, \\boldsymbol{b}_s, \\boldsymbol{c}_s) = " "(\\boldsymbol{a}_p, \\boldsymbol{b}_p, \\boldsymbol{c}_p) " "M_{p\\rightarrow s}`." -msgstr "" +msgstr "ここで、スケーリング行列 (:math:`M_{p\\rightarrow s}`) は、基本格子ベクトル :math:`(\\boldsymbol{a}_p, \\boldsymbol{b}_p, \\boldsymbol{c}_p)` を :math:`(\\boldsymbol{a}_s, \\boldsymbol{b}_s, \\boldsymbol{c}_s) = (\\boldsymbol{a}_p, \\boldsymbol{b}_p, \\boldsymbol{c}_p) M_{p\\rightarrow s}` のようにスーパーセルの格子ベクトルへ変換する行列です。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:49 msgid "" "``POSCARname`` is the file name of the primitive POSCAR file, ``prefix`` " "is used for ``PREFIX`` of **ALM**, ``prefix_poscar`` is used for the file" " names of the displaced SPOSCARS." -msgstr "" +msgstr "``POSCARname`` は基本セルの POSCAR ファイルのファイル名、``prefix`` は **ALM** の ``PREFIX`` に使われ、``prefix_poscar`` は変位させた SPOSCAR のファイル名に使われます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:51 msgid "By issuing the command" -msgstr "" +msgstr "次のコマンドを実行すると、" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:57 #, python-brace-format @@ -91,38 +91,38 @@ msgid "" "``displace.py``. The above command finishes quickly, and you can find two" " displaced structures (``harm_0.01_{1,2}.POSCAR``) generated in the " "working directory." -msgstr "" +msgstr "スクリプトはスーパーセル (``SPOSCAR``) を生成し、**alm** 用の入力 (``ALM0.in``) を生成して **alm** を実行し、出力ファイルを ``displace.py`` に渡します。上記のコマンドはすぐに終了し、作業ディレクトリに 2 つの変位構造 (``harm_0.01_{1,2}.POSCAR``) が生成されているのが確認できます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:63 msgid "2. Run DFT calculations and get forces" -msgstr "" +msgstr "2. DFT 計算を実行し、力 (force) を得る" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:65 msgid "" "Next, please perform DFT calculation and compute forces for the two " "displaced configurations. This can be done easily, for example, as" -msgstr "" +msgstr "次に、2 つの変位配置について DFT 計算を行い、力を計算してください。これは例えば次のように簡単に行えます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:80 msgid "" "When all calculations are done, please collect the displacement-force " "datasets as" -msgstr "" +msgstr "すべての計算が終わったら、次のように変位-力データセットを収集してください。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:86 msgid "" "In this tutorial, we have placed the VASP outputs in ``vasp_outputs/`` " "directory, so you can skip the VASP calculations by using the " "``vasprun_?.xml`` files in that directory as" -msgstr "" +msgstr "このチュートリアルでは VASP の出力を ``vasp_outputs/`` ディレクトリに置いてあるので、そのディレクトリにある ``vasprun_?.xml`` ファイルを次のように使うことで VASP 計算を省略できます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:96 msgid "3. Fit second-order force constants" -msgstr "" +msgstr "3. 2 次の力定数 (force constant) をフィッティングする" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:98 msgid "Please just run" -msgstr "" +msgstr "次を実行するだけです。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:104 msgid "" @@ -130,11 +130,11 @@ msgid "" "**alm**. Please check if the fitting error in the log file (``ALM1.log``)" " is reasonably small. The second-order force constants are saved in " "``super444_0.01.xml``." -msgstr "" +msgstr "スクリプトは **alm** 用の入力 (``ALM1.in``) を生成し、**alm** を呼び出します。ログファイル (``ALM1.log``) 内のフィッティング誤差が十分に小さいかどうかを確認してください。2 次の力定数は ``super444_0.01.xml`` に保存されます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:109 msgid "4. Compute dielectric tensor and Born effective charges" -msgstr "" +msgstr "4. 誘電テンソル (dielectric tensor) とボルン有効電荷 (Born effective charges) を計算する" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:111 #, python-brace-format @@ -144,7 +144,7 @@ msgid "" "charges. This can be done conveniently using density functional " "perturbation theory (DFPT), which is available in major DFT codes (e.g., " "VASP, Quantum-ESPRESSO, abinit)." -msgstr "" +msgstr "非解析補正を取り入れるには、電子的誘電率テンソル (electronic permittivity tensor) (:math:`\\epsilon_{\\infty}`) とボルン有効電荷を与える必要があります。これは密度汎関数摂動論 (density functional perturbation theory, DFPT) を使えば簡単に行え、主要な DFT コード (例: VASP, Quantum-ESPRESSO, abinit) で利用できます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:114 msgid "" @@ -153,7 +153,7 @@ msgid "" "dependent functionals, this option is not supported, and `LCALCEPS = " ".True. `_ should be used " "instead." -msgstr "" +msgstr "例えば VASP では、INCAR に `LEPSILON = .True. `_ を追加するだけです。軌道依存の汎関数ではこのオプションはサポートされておらず、代わりに `LCALCEPS = .True. `_ を使う必要があります。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:118 msgid "" @@ -161,7 +161,7 @@ msgid "" "generate the supercell. If these two structures are inconsistent, the " "order of the atoms and Born effective charges may change, which likely " "results in strange phonon band dispersion." -msgstr "" +msgstr "スーパーセルの生成に使用した基本セルを用いて DFPT 計算を実行してください。これら 2 つの構造が一致していないと、原子やボルン有効電荷の順序が変わってしまい、おそらく不自然なフォノンバンド分散を招くことになります。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:120 msgid "" @@ -169,42 +169,42 @@ msgid "" "permittivity tensor and Born effective charges from the output file and " "save them in a single file following the specific format described in " ":ref:`label_format_BORNINFO`." -msgstr "" +msgstr "DFPT 計算が終わったら、出力ファイルから電子的誘電率テンソルとボルン有効電荷を読み取り、:ref:`label_format_BORNINFO` に記載された特定の形式に従って 1 つのファイルに保存してください。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:122 msgid "If you used VASP, the ``BORNINFO`` file can be created by issuing" -msgstr "" +msgstr "VASP を使った場合は、次を実行することで ``BORNINFO`` ファイルを作成できます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:128 msgid "" "Here, ``SPOSCAR`` is the VASP POSCAR file of the structure used in the " "DFPT calculation. Currently, this parsing feature is supported only for " "VASP and Quantum-ESPRESSO." -msgstr "" +msgstr "ここで ``SPOSCAR`` は、DFPT 計算で使用した構造の VASP POSCAR ファイルです。現在、この読み取り機能は VASP と Quantum-ESPRESSO のみでサポートされています。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:131 msgid "" "We provide the pre-generated file ``PbTe.born`` in the ``reference/`` " "directory, so you can copy it to the working directory to move forward." -msgstr "" +msgstr "``reference/`` ディレクトリに生成済みのファイル ``PbTe.born`` を用意してあるので、それを作業ディレクトリにコピーすれば先に進めます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:136 msgid "5. Phonon calculations" -msgstr "" +msgstr "5. フォノン計算" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:138 msgid "All inputs are ready, so we can start phonon calculations." -msgstr "" +msgstr "すべての入力が揃ったので、フォノン計算を開始できます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:140 msgid "" "We first compute phonon dispersion without non-analytic (NA) correction. " "The input file for **anphon** (``phband.in``) looks like" -msgstr "" +msgstr "まず、非解析 (NA) 補正なしでフォノン分散を計算します。**anphon** 用の入力ファイル (``phband.in``) は次のようになります。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:145 msgid "Please run **anphon** and plot the bands file" -msgstr "" +msgstr "**anphon** を実行し、bands ファイルをプロットしてください。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:156 #, python-brace-format @@ -212,31 +212,31 @@ msgid "" "We can see that the TO and LO phonons are degenerate at " ":math:`\\boldsymbol{q}=0` and the optical phonon frequencies go down " "rapidly as approaching to :math:`\\boldsymbol{q}\\longrightarrow 0`." -msgstr "" +msgstr "TO フォノンと LO フォノンが :math:`\\boldsymbol{q}=0` で縮退しており、:math:`\\boldsymbol{q}\\longrightarrow 0` に近づくにつれて光学フォノンの振動数が急速に低下する様子が分かります。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:158 msgid "" "Next, let us consider the NA correction. Please change the ``PREFIX`` and" " ``NONANALYTIC`` tags as" -msgstr "" +msgstr "次に、NA 補正を考慮しましょう。``PREFIX`` と ``NONANALYTIC`` タグを次のように変更してください。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:166 msgid "" "This option activates the Parlinski's approach with the damping factor of" " :math:`\\sigma = 0.15`. After running **anphon** again, we can compare " "phonon dispersion curves with and without the NA correction." -msgstr "" +msgstr "このオプションは、減衰係数 :math:`\\sigma = 0.15` を用いた Parlinski の手法を有効にします。再び **anphon** を実行すると、NA 補正の有無によるフォノン分散曲線を比較できます。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:178 msgid "The LO-TO splitting occurs as expected." -msgstr "" +msgstr "期待どおり LO-TO 分裂が生じています。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:180 msgid "" "Please repeat the above calculations with the other ``NONANALYTIC`` " "options (``NONANALYTIC=2`` (mixed-space) and ``NONANALYTIC=3`` (Ewald " "method)). Finally, we plot all results together to see the difference." -msgstr "" +msgstr "他の ``NONANALYTIC`` オプション (``NONANALYTIC=2`` (混合空間法) および ``NONANALYTIC=3`` (Ewald 法)) でも上記の計算を繰り返してください。最後に、すべての結果をまとめてプロットし、その違いを確認します。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:192 #, python-brace-format @@ -253,7 +253,7 @@ msgid "" "above figure, where the blue, red, and magenta curves perfectly intersect" " with each other at these commensurate points, whereas the green curve " "does not." -msgstr "" +msgstr "``NONANALYTIC = 2`` と ``NONANALYTIC = 3`` は ``NONANALYTIC = 1`` よりも滑らかな分散を与えることが分かります。これら 2 つの手法では、(:math:`\\boldsymbol{q}\\longrightarrow 0` を除く) 整合的な :math:`\\boldsymbol{q}` 点で NA 補正が厳密にゼロになります。今回の計算では、基本セルの 4x4x4 スーパーセルを使用しました。したがって、NA 補正はブリルアンゾーン (Brillouin zone) 境界 (X 点と L 点) および各高対称線の中点 (例: :math:`\\boldsymbol{q}=(1/4, 1/4, 0)`) でゼロになるはずです。これは上図から確認でき、青・赤・マゼンタの曲線はこれらの整合点で互いに完全に交差していますが、緑の曲線はそうなっていません。" #: ../../source/tutorial_pages/pbte_nonanalytic_correction.rst:195 msgid "" @@ -263,5 +263,4 @@ msgid "" "method. It can also avoid abrupt jumps or discontinuities in dispersion " "curves at Brillouin zone boundaries, which can happen with ``NONANALYTIC " "= 2`` when the BZ boundary is not commensurate with the supercell size." -msgstr "" - +msgstr "一般に、``NONANALYTIC = 3`` の使用を推奨します。これは短距離項と長距離項を正しく分離し、Ewald 総和法を用いて逆空間で NA 補正を正確に計算するためです。また、BZ 境界がスーパーセルのサイズと整合しない場合に ``NONANALYTIC = 2`` で起こり得る、ブリルアンゾーン境界での分散曲線の急激な飛びや不連続を回避できます。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po index d7a1da34..d4bed096 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon.po @@ -21,53 +21,53 @@ msgstr "" #: ../../source/tutorial_pages/silicon.rst:14 msgid "Silicon" -msgstr "" +msgstr "シリコン" #: ../../source/tutorial_pages/silicon.rst:20 msgid "Silicon. 2x2x2 conventional supercell" -msgstr "" +msgstr "シリコン。2x2x2 の従来型スーパーセル (conventional supercell)" #: ../../source/tutorial_pages/silicon.rst:22 msgid "" "In the following, (anharmonic) phonon properties of bulk silicon (Si) are" " calculated by a 2x2x2 conventional cell containing 64 atoms." -msgstr "" +msgstr "以下では、64原子を含む 2x2x2 の従来型セル (conventional cell) を用いて、バルクシリコン (Si) の（非調和）フォノン (phonon) 物性を計算します。" #: ../../source/tutorial_pages/silicon.rst:24 msgid ":ref:`Get displacement pattern by alm `" -msgstr "" +msgstr ":ref:`alm による変位パターンの取得 `" #: ../../source/tutorial_pages/silicon.rst:25 msgid "" ":ref:`Calculate atomic forces for the displaced configurations " "`" -msgstr "" +msgstr ":ref:`変位させた構成に対する原子に働く力の計算 `" #: ../../source/tutorial_pages/silicon.rst:26 msgid ":ref:`Estimate force constants by fitting `" -msgstr "" +msgstr ":ref:`フィッティングによる力定数 (force constant) の推定 `" #: ../../source/tutorial_pages/silicon.rst:27 msgid ":ref:`Calculate phonon dispersion and phonon DOS `" -msgstr "" +msgstr ":ref:`フォノン分散とフォノン状態密度 (DOS) の計算 `" #: ../../source/tutorial_pages/silicon.rst:28 msgid "" ":ref:`Estimate anharmonic IFCs for thermal conductivity " "`" -msgstr "" +msgstr ":ref:`熱伝導率 (thermal conductivity) のための非調和原子間力定数 (anharmonic IFCs) の推定 `" #: ../../source/tutorial_pages/silicon.rst:29 msgid ":ref:`Calculate thermal conductivity `" -msgstr "" +msgstr ":ref:`熱伝導率の計算 `" #: ../../source/tutorial_pages/silicon.rst:30 msgid ":ref:`Analyze results `" -msgstr "" +msgstr ":ref:`結果の解析 `" #: ../../source/tutorial_pages/silicon.rst:36 msgid "1. Get displacement patterns by **alm**" -msgstr "" +msgstr "1. **alm** による変位 (displacement) パターンの取得" #: ../../source/tutorial_pages/silicon.rst:38 msgid "" @@ -76,18 +76,18 @@ msgid "" "constants (**IFC**) by least-squares fitting. In the file, the crystal " "structure of a 2x2x2 conventional supercell of Si is specified in the " "**&cell** and the **&position** fields as the following:" -msgstr "" +msgstr "**example/Si** ディレクトリに移動し、ファイル :red:`si_alm.in` を開きます。このファイルは、最小二乗フィッティングによって原子間力定数 (interatomic force constants, **IFC**) を推定するプログラム **alm** の入力ファイル (input file) です。このファイルでは、Si の 2x2x2 従来型スーパーセルの結晶構造が、以下のように **&cell** および **&position** フィールドで指定されています。" #: ../../source/tutorial_pages/silicon.rst:45 msgid "" "Replace the lattice constant of the supercell (20.406 Bohr) by your own " "value." -msgstr "" +msgstr "スーパーセル (supercell) の格子定数（20.406 Bohr）をご自身の値に置き換えてください。" #: ../../source/tutorial_pages/silicon.rst:47 #: ../../source/tutorial_pages/silicon.rst:304 msgid "Then, execute **alm** ::" -msgstr "" +msgstr "次に、**alm** を実行します ::" #: ../../source/tutorial_pages/silicon.rst:52 msgid "" @@ -95,11 +95,11 @@ msgid "" "directory. In the pattern file, suggested displacement patterns are " "defined in Cartesian coordinates. As you can see in the file, there is " "only one displacement pattern for harmonic IFCs of bulk Si." -msgstr "" +msgstr "これにより、作業ディレクトリにファイル :red:`si222.pattern_HARMONIC` が作成されます。このパターンファイルでは、提案された変位パターンがデカルト座標で定義されています。ファイルからわかるように、バルク Si の調和 (harmonic) 原子間力定数に対する変位パターンは1つだけです。" #: ../../source/tutorial_pages/silicon.rst:60 msgid "2. Calculate atomic forces for the displaced configurations" -msgstr "" +msgstr "2. 変位させた構成に対する原子に働く力の計算" #: ../../source/tutorial_pages/silicon.rst:62 msgid "" @@ -108,7 +108,7 @@ msgid "" "decide the magnitude of displacements :math:`\\Delta u`, which should be " "small so that anharmonic contributions are negligible. In most cases, " ":math:`\\Delta u \\sim 0.01` |Angstrom| is a reasonable choice." -msgstr "" +msgstr "次に、:red:`si222.pattern_HARMONIC` で定義されたすべての変位構成について、原子に働く力 (force) を計算します。そのためには、まず変位の大きさ :math:`\\Delta u` を決める必要があります。これは、非調和 (anharmonic) 寄与が無視できる程度に小さくする必要があります。多くの場合、:math:`\\Delta u \\sim 0.01` |Angstrom| が妥当な選択です。" #: ../../source/tutorial_pages/silicon.rst:65 msgid "" @@ -117,27 +117,27 @@ msgid "" "subsidiary Python script for VASP, Quantum-ESPRESSO (QE), and xTAPP. " "Using the script :red:`displace.py` in the tools/ directory, you can " "generate the necessary input files as follows:" -msgstr "" +msgstr "次に、各構成について外部の密度汎関数理論 (density functional theory, DFT) コードを実行するために必要な入力ファイルを準備します。この手順は少し面倒なため、VASP、Quantum-ESPRESSO (QE)、xTAPP 用の補助 Python スクリプトを提供しています。tools/ ディレクトリにあるスクリプト :red:`displace.py` を使用すると、必要な入力ファイルを以下のように生成できます。" #: ../../source/tutorial_pages/silicon.rst:69 #: ../../source/tutorial_pages/silicon.rst:114 msgid "**QE** ::" -msgstr "" +msgstr "**QE** ::" #: ../../source/tutorial_pages/silicon.rst:74 #: ../../source/tutorial_pages/silicon.rst:119 msgid "**VASP** ::" -msgstr "" +msgstr "**VASP** ::" #: ../../source/tutorial_pages/silicon.rst:79 #: ../../source/tutorial_pages/silicon.rst:124 msgid "**xTAPP** ::" -msgstr "" +msgstr "**xTAPP** ::" #: ../../source/tutorial_pages/silicon.rst:84 #: ../../source/tutorial_pages/silicon.rst:129 msgid "**OpenMX** ::" -msgstr "" +msgstr "**OpenMX** ::" #: ../../source/tutorial_pages/silicon.rst:89 msgid "" @@ -145,17 +145,17 @@ msgid "" "Angstrom. You need to specify an input file with equilibrium atomic " "positions either by the ``--QE``, ``--VASP``, ``--xTAPP``, ``--OpenMX`` " "or ``--LAMMPS``." -msgstr "" +msgstr "``--mag`` オプションは、変位の長さを Angstrom 単位で指定します。``--QE``、``--VASP``、``--xTAPP``、``--OpenMX``、``--LAMMPS`` のいずれかを用いて、平衡原子位置を含む入力ファイルを指定する必要があります。" #: ../../source/tutorial_pages/silicon.rst:92 msgid "" "Then, calculate atomic forces for all the configurations. This can be " "done with a simple shell script as follows::" -msgstr "" +msgstr "次に、すべての構成について原子に働く力を計算します。これは以下のような簡単なシェルスクリプトで実行できます::" #: ../../source/tutorial_pages/silicon.rst:110 msgid "In QE, you need to set tprnfor=.true. to print out atomic forces." -msgstr "" +msgstr "QE では、原子に働く力を出力するために tprnfor=.true. を設定する必要があります。" #: ../../source/tutorial_pages/silicon.rst:112 msgid "" @@ -163,7 +163,7 @@ msgid "" "Python script :red:`extract.py` (also in the tools/ directory). This " "script can extract atomic displacements, atomic forces, and total " "energies from multiple output files as follows:" -msgstr "" +msgstr "次のステップは、Python スクリプト :red:`extract.py`\\ （同じく tools/ ディレクトリにあります）を用いて、変位データと力のデータを収集することです。このスクリプトは、以下のように複数の出力ファイル (output file) から原子変位、原子に働く力、全エネルギーを抽出できます。" #: ../../source/tutorial_pages/silicon.rst:134 msgid "" @@ -171,7 +171,7 @@ msgid "" "forces of all the configurations are merged as :red:`DFSET_harmonic`. " "These files will be used in the following fitting procedure as ``DFSET`` " "(See :ref:`Format of DFSET `)." -msgstr "" +msgstr "上記の例では、すべての構成の原子変位とそれに対応する原子に働く力が :red:`DFSET_harmonic` として統合されます。これらのファイルは、以降のフィッティング手順において ``DFSET`` として使用されます（:ref:`DFSET のフォーマット ` を参照）。" #: ../../source/tutorial_pages/silicon.rst:139 msgid "" @@ -179,31 +179,31 @@ msgid "" "reference/ subdirectory. These files are generated by the Quantum-" "ESPRESSO package with ``--mag=0.02``. You can proceed to the next step by" " copying these files to the working directory." -msgstr "" +msgstr "便宜のため、:red:`DFSET_harmonic` ファイルを reference/ サブディレクトリに用意しています。これらのファイルは、``--mag=0.02`` を指定して Quantum-ESPRESSO パッケージで生成されたものです。これらのファイルを作業ディレクトリにコピーすることで、次のステップに進むことができます。" #: ../../source/tutorial_pages/silicon.rst:145 msgid "3. Estimate force constants by fitting" -msgstr "" +msgstr "3. フィッティングによる力定数の推定" #: ../../source/tutorial_pages/silicon.rst:147 msgid "" "Edit the file :red:`si_alm.in` to perform least-square fitting. Change " "the ``MODE = suggest`` to ``MODE = optimize`` as follows::" -msgstr "" +msgstr "最小二乗フィッティングを実行するために、ファイル :red:`si_alm.in` を編集します。以下のように ``MODE = suggest`` を ``MODE = optimize`` に変更します::" #: ../../source/tutorial_pages/silicon.rst:157 msgid "Also, add the **&optimize** field as::" -msgstr "" +msgstr "また、以下のように **&optimize** フィールドを追加します::" #: ../../source/tutorial_pages/silicon.rst:163 msgid "Then, execute **alm** again ::" -msgstr "" +msgstr "次に、再び **alm** を実行します ::" #: ../../source/tutorial_pages/silicon.rst:168 msgid "" "This time **alm** extract harmonic IFCs from the given displacement-force" " data set (``DFSET_harmonic``)." -msgstr "" +msgstr "今回は、**alm** が与えられた変位-力データセット（``DFSET_harmonic``）から調和原子間力定数を抽出します。" #: ../../source/tutorial_pages/silicon.rst:170 msgid "" @@ -211,7 +211,7 @@ msgid "" "directory. The file :red:`si222.fcs` contains all IFCs in Rydberg atomic " "units. You can find symmetrically irreducible sets of IFCs in the first " "part as:" -msgstr "" +msgstr "作業ディレクトリにファイル :red:`si222.fcs` と :red:`si222.xml` が生成されます。ファイル :red:`si222.fcs` には、すべての原子間力定数が Rydberg 原子単位で含まれています。最初の部分には、対称的に既約な原子間力定数の組が以下のように記載されています。" #: ../../source/tutorial_pages/silicon.rst:177 #, python-brace-format @@ -224,28 +224,28 @@ msgid "" ":math:`r_{1,2'}` where the atom 2' is a neighboring image of atom 2 under" " the periodic boundary condition. If you compare the magnitude of IFCs, " "the values in the third column should be divided by :math:`P`." -msgstr "" +msgstr "スーパーセル内の調和原子間力定数 :math:`\\Phi_{\\mu\\nu}(i,j)` は3列目に与えられ、多重度 :math:`P` は、与えられたカットオフ半径内で各相互作用 :math:`(i, j)` が出現する回数です。例えば、ペア :math:`(1x, 2x)` では :math:`P = 2` となりますが、これは距離 :math:`r_{1,2}` が距離 :math:`r_{1,2'}` とまったく同じであるためです。ここで原子 2' は、周期境界条件のもとでの原子 2 の隣接イメージです。原子間力定数の大きさを比較する場合、3列目の値を :math:`P` で割る必要があります。" #: ../../source/tutorial_pages/silicon.rst:182 msgid "" "In the log file :red:`si_alm.log2`, the :ref:`fitting " "error` is printed. Try ::" -msgstr "" +msgstr "ログファイル :red:`si_alm.log2` には、:ref:`フィッティング誤差 ` が出力されます。次を試してください ::" #: ../../source/tutorial_pages/silicon.rst:189 msgid "" "The other file :red:`si222.xml` contains crystal structure, symmetry, " "IFCs, and all other information necessary for subsequent phonon " "calculations." -msgstr "" +msgstr "もう一方のファイル :red:`si222.xml` には、結晶構造、対称性、原子間力定数、およびその後のフォノン計算に必要なその他すべての情報が含まれています。" #: ../../source/tutorial_pages/silicon.rst:195 msgid "4. Calculate phonon dispersion and phonon DOS" -msgstr "" +msgstr "4. フォノン分散とフォノン状態密度 (DOS) の計算" #: ../../source/tutorial_pages/silicon.rst:197 msgid "Open the file :red:`si_phband.in` and edit it for your system." -msgstr "" +msgstr "ファイル :red:`si_phband.in` を開き、ご自身のシステムに合わせて編集してください。" #: ../../source/tutorial_pages/silicon.rst:201 msgid "" @@ -254,36 +254,36 @@ msgid "" "lattice vector of a **primitive cell**. In phonon dispersion " "calculations, the first entry in the **&kpoint**-field should be 1 " "(**KPMODE** = 1)." -msgstr "" +msgstr "ステップ3で得た力定数ファイルを、上記のように ``FCSFILE`` タグで指定してください。**&cell** フィールドでは、**基本セル (primitive cell)** の格子ベクトルを定義する必要があります。フォノン分散計算では、**&kpoint** フィールドの最初の項目を 1（**KPMODE** = 1）にする必要があります。" #: ../../source/tutorial_pages/silicon.rst:205 #: ../../source/tutorial_pages/silicon.rst:244 msgid "Then, execute **anphon** ::" -msgstr "" +msgstr "次に、**anphon** を実行します ::" #: ../../source/tutorial_pages/silicon.rst:210 msgid "" "which creates a file :red:`si222.bands` in the working directory. In this" " file, phonon frequencies along the given reciprocal path are printed in " "units of cm\\ :sup:`-1` as:" -msgstr "" +msgstr "これにより、作業ディレクトリにファイル :red:`si222.bands` が作成されます。このファイルには、与えられた逆格子パスに沿ったフォノン周波数が cm\\ :sup:`-1` 単位で以下のように出力されます。" #: ../../source/tutorial_pages/silicon.rst:216 msgid "" "You can plot the phonon dispersion relation with gnuplot or any other " "plot software." -msgstr "" +msgstr "フォノン分散関係は、gnuplot やその他のプロットソフトウェアでプロットできます。" #: ../../source/tutorial_pages/silicon.rst:218 msgid "" "For visualizing phonon dispersion relations, we provide a Python script " ":red:`plotband.py` in the tools/ directory (Matplotlib is required.). Try" " ::" -msgstr "" +msgstr "フォノン分散関係を可視化するために、tools/ ディレクトリに Python スクリプト :red:`plotband.py` を用意しています（Matplotlib が必要です）。次を試してください ::" #: ../../source/tutorial_pages/silicon.rst:224 msgid "Then, the phonon dispersion is displayed as follows:" -msgstr "" +msgstr "すると、フォノン分散が以下のように表示されます。" #: ../../source/tutorial_pages/silicon.rst:230 msgid "" @@ -291,13 +291,13 @@ msgid "" "You can also change the energy unit of phonon frequency from cm\\ " ":sup:`-1` to THz or meV by the ``--unit`` option. For more detail of the " "usage of :red:`plotband.py`, type ::" -msgstr "" +msgstr "このウィンドウから、図を png、eps、その他の形式で保存できます。また、``--unit`` オプションを使用して、フォノン周波数のエネルギー単位を cm\\ :sup:`-1` から THz または meV に変更することもできます。:red:`plotband.py` の使い方の詳細については、次を入力してください ::" #: ../../source/tutorial_pages/silicon.rst:237 msgid "" "Next, let us calculate the phonon DOS. Copy :red:`si_phband.in` to " ":red:`si_phdos.in` and edit the **&kpoint** field as follows::" -msgstr "" +msgstr "次に、フォノン状態密度 (DOS) を計算してみましょう。:red:`si_phband.in` を :red:`si_phdos.in` にコピーし、**&kpoint** フィールドを以下のように編集します::" #: ../../source/tutorial_pages/silicon.rst:249 msgid "" @@ -306,21 +306,21 @@ msgid "" "and thermodynamic functions, respectively. For visualizing phonon DOS and" " projected DOSs, we provide a Python script :red:`plotdos.py` in the " "tools/ directory (Matplotlib is required.). The command ::" -msgstr "" +msgstr "今回は、**anphon** が作業ディレクトリにファイル :red:`si222.dos` と :red:`si222.thermo` を作成します。これらにはそれぞれフォノン状態密度と熱力学関数が含まれています。フォノン状態密度と射影状態密度を可視化するために、tools/ ディレクトリに Python スクリプト :red:`plotdos.py` を用意しています（Matplotlib が必要です）。次のコマンド ::" #: ../../source/tutorial_pages/silicon.rst:257 msgid "will show the phonon DOS of Si by a pop-up window:" -msgstr "" +msgstr "を実行すると、Si のフォノン状態密度がポップアップウィンドウで表示されます。" #: ../../source/tutorial_pages/silicon.rst:263 msgid "" "To improve the resolution of DOS, try again with a denser :math:`k` grid " "and a smaller ``DELTA_E`` value." -msgstr "" +msgstr "状態密度の分解能を向上させるには、より密な :math:`k` グリッドと、より小さい ``DELTA_E`` の値で再度実行してください。" #: ../../source/tutorial_pages/silicon.rst:269 msgid "5. Estimate cubic IFCs for thermal conductivity" -msgstr "" +msgstr "5. 熱伝導率のための3次原子間力定数 (cubic IFCs) の推定" #: ../../source/tutorial_pages/silicon.rst:272 msgid "" @@ -328,40 +328,40 @@ msgid "" "especially when you calculate the quartic or higher-order terms. Please " "see :ref:`Tutorial 7.5 ` and :ref:`Tutorial 7.6 " "` for details." -msgstr "" +msgstr "特に4次以上の高次項を計算する場合には、非調和原子間力定数を計算するより効率的な方法があることに注意してください。詳細については、:ref:`チュートリアル 7.5 ` および :ref:`チュートリアル 7.6 ` を参照してください。" #: ../../source/tutorial_pages/silicon.rst:276 msgid "" "Copy file :red:`si_alm.in` to :red:`si_alm2.in`. Edit the **&general**, " "**&interaction**, and **&cutoff** fields of :red:`si_alm2.in` as the " "following::" -msgstr "" +msgstr "ファイル :red:`si_alm.in` を :red:`si_alm2.in` にコピーします。:red:`si_alm2.in` の **&general**、**&interaction**、**&cutoff** フィールドを以下のように編集します::" #: ../../source/tutorial_pages/silicon.rst:286 msgid "" "Change the ``PREFIX`` from *si222* to *si222_cubic* and set ``MODE`` to " "*suggest*." -msgstr "" +msgstr "``PREFIX`` を *si222* から *si222_cubic* に変更し、``MODE`` を *suggest* に設定します。" #: ../../source/tutorial_pages/silicon.rst:294 msgid "" "Change the ``NORDER`` tag from ``NORDER = 1`` to ``NORDER = 2`` to " "include cubic IFCs. Here, we consider cubic interaction pairs up to " "second nearest neighbors by specifying the cutoff radii as::" -msgstr "" +msgstr "3次原子間力定数を含めるために、``NORDER`` タグを ``NORDER = 1`` から ``NORDER = 2`` に変更します。ここでは、カットオフ半径を以下のように指定することで、第二近接までの3次相互作用ペアを考慮します::" #: ../../source/tutorial_pages/silicon.rst:301 msgid "" "7.3 Bohr is slightly larger than the distance of second nearest neighbors" " (7.21461 Bohr). Change the cutoff value appropriately for your own case." " (Atomic distance can be found in the file :red:`si_alm.log`.)" -msgstr "" +msgstr "7.3 Bohr は、第二近接の距離（7.21461 Bohr）よりわずかに大きい値です。カットオフ値は、ご自身の場合に応じて適切に変更してください。（原子間距離はファイル :red:`si_alm.log` に記載されています。）" #: ../../source/tutorial_pages/silicon.rst:309 msgid "" "which creates files si222_cubic.pattern_HARMONIC and " ":red:`si222_cubic.pattern_ANHARM3`." -msgstr "" +msgstr "これにより、ファイル si222_cubic.pattern_HARMONIC と :red:`si222_cubic.pattern_ANHARM3` が作成されます。" #: ../../source/tutorial_pages/silicon.rst:311 msgid "" @@ -369,7 +369,7 @@ msgid "" "file :red:`si222_cubic.pattern_ANHARM3`, and collect the displacement and" " force datasets to a file :red:`DFSET_cubic` as you did for harmonic IFCs" " in Steps 3 and 4." -msgstr "" +msgstr "次に、ファイル :red:`si222_cubic.pattern_ANHARM3` に与えられた変位構成について原子に働く力を計算し、ステップ3および4で調和原子間力定数に対して行ったのと同様に、変位と力のデータセットをファイル :red:`DFSET_cubic` に収集します。" #: ../../source/tutorial_pages/silicon.rst:314 msgid "" @@ -377,25 +377,25 @@ msgid "" "resources, you can skip this procedure by copying file " ":red:`reference/DFSET_cubic` to the working directory. The file we " "provide is generated by the Quantum-ESPRESSO package with ``--mag=0.04``." -msgstr "" +msgstr ":red:`DFSET_cubic` の作成にはそれなりの計算資源が必要なため、ファイル :red:`reference/DFSET_cubic` を作業ディレクトリにコピーすることでこの手順を省略できます。提供しているファイルは、``--mag=0.04`` を指定して Quantum-ESPRESSO パッケージで生成されたものです。" #: ../../source/tutorial_pages/silicon.rst:317 msgid "" "In :red:`si_alm2.in`, change ``MODE = suggest`` to ``MODE = optimize`` " "and add the following::" -msgstr "" +msgstr ":red:`si_alm2.in` で、``MODE = suggest`` を ``MODE = optimize`` に変更し、以下を追加します::" #: ../../source/tutorial_pages/silicon.rst:324 msgid "" "By the ``FC2FIX`` tag, harmonic IFCs are fixed to the values in " ":red:`si222.xml`. Then, execute **alm** again ::" -msgstr "" +msgstr "``FC2FIX`` タグにより、調和原子間力定数が :red:`si222.xml` の値に固定されます。次に、再び **alm** を実行します ::" #: ../../source/tutorial_pages/silicon.rst:330 msgid "" "which creates files :red:`si222_cubic.fcs` and :red:`si222_cubic.xml`. " "This time cubic IFCs are also included in these files." -msgstr "" +msgstr "これにより、ファイル :red:`si222_cubic.fcs` と :red:`si222_cubic.xml` が作成されます。今回は、これらのファイルに3次原子間力定数も含まれます。" #: ../../source/tutorial_pages/silicon.rst:333 msgid "" @@ -404,29 +404,29 @@ msgid "" "calculation. You can also estimate both harmonic and cubic IFCs " "simultaneously instead. To do this, merge :red:`DFSET_harmonic` and " ":red:`DFSET_cubic` as ::" -msgstr "" +msgstr "上記の例では、調和原子間力定数を以前の調和計算の値に固定した状態で、最小二乗フィッティングによって3次原子間力定数を求めました。代わりに、調和原子間力定数と3次原子間力定数を同時に推定することもできます。そのためには、以下のように :red:`DFSET_harmonic` と :red:`DFSET_cubic` を統合します ::" #: ../../source/tutorial_pages/silicon.rst:338 msgid "and change the **&optimize** field as the following::" -msgstr "" +msgstr "そして、**&optimize** フィールドを以下のように変更します::" #: ../../source/tutorial_pages/silicon.rst:349 msgid "6. Calculate thermal conductivity" -msgstr "" +msgstr "6. 熱伝導率の計算" #: ../../source/tutorial_pages/silicon.rst:351 msgid "" "Copy file :red:`si_phdos.in` to :red:`si_RTA.in` and edit the ``MODE`` " "and ``FCSFILE`` tags as follows::" -msgstr "" +msgstr "ファイル :red:`si_phdos.in` を :red:`si_RTA.in` にコピーし、``MODE`` および ``FCSFILE`` タグを以下のように編集します::" #: ../../source/tutorial_pages/silicon.rst:362 msgid "In addition, change the :math:`k` grid density as::" -msgstr "" +msgstr "さらに、:math:`k` グリッド密度を以下のように変更します::" #: ../../source/tutorial_pages/silicon.rst:369 msgid "Then, execute **anphon** as a background job ::" -msgstr "" +msgstr "次に、**anphon** をバックグラウンドジョブとして実行します ::" #: ../../source/tutorial_pages/silicon.rst:374 msgid "" @@ -434,11 +434,11 @@ msgid "" "find a file :red:`si222.kl` in which the lattice thermal conductivity is " "saved. You can plot this file using gnuplot (or any other plotting " "softwares) as follows::" -msgstr "" +msgstr "しばらくお待ちください。これには時間がかかる場合があります。ジョブが終了すると、格子熱伝導率が保存されたファイル :red:`si222.kl` が生成されます。このファイルは、gnuplot（またはその他のプロットソフトウェア）を用いて以下のようにプロットできます::" #: ../../source/tutorial_pages/silicon.rst:388 msgid "Calculated lattice thermal conductivity of Si (click to enlarge)" -msgstr "" +msgstr "計算された Si の格子熱伝導率（クリックで拡大）" #: ../../source/tutorial_pages/silicon.rst:390 msgid "" @@ -448,19 +448,19 @@ msgid "" "scatterings which are dominant in the low-temperature range. The effect " "of the boundary scattering can be included using the python script " "``analyze_phonons.py`` in the tools directory::" -msgstr "" +msgstr "ご覧のとおり、熱伝導率は :math:`T\\rightarrow 0` の極限で発散します。これは、本計算では本質的なフォノン-フォノン散乱のみを考慮し、低温領域で支配的となるフォノン-境界散乱を無視しているために生じます。境界散乱の効果は、tools ディレクトリにある Python スクリプト ``analyze_phonons.py`` を用いて取り入れることができます::" #: ../../source/tutorial_pages/silicon.rst:397 msgid "" "In this script, the phonon lifetimes are altered using the Matthiessen's " "rule" -msgstr "" +msgstr "このスクリプトでは、フォノン寿命がマティーセン則 (Matthiessen's rule) を用いて変更されます。" #: ../../source/tutorial_pages/silicon.rst:399 msgid "" "\\frac{1}{\\tau_{q}^{total}} = \\frac{1}{\\tau_{q}^{p-p}} + " "\\frac{2|\\boldsymbol{v}_{q}|}{L}." -msgstr "" +msgstr "\\frac{1}{\\tau_{q}^{total}} = \\frac{1}{\\tau_{q}^{p-p}} + \\frac{2|\\boldsymbol{v}_{q}|}{L}." #: ../../source/tutorial_pages/silicon.rst:403 msgid "" @@ -470,7 +470,7 @@ msgid "" "size :math:`L` must be specified using the ``--size`` option in units of " "nm. The result is also shown in the above figure and the divergence is " "cured with the boundary effect." -msgstr "" +msgstr "ここで、式の右辺の第一項はフォノン-フォノン散乱による散乱率であり、第二項はサイズ :math:`L` の結晶粒界による散乱率です。サイズ :math:`L` は、``--size`` オプションを用いて nm 単位で指定する必要があります。その結果も上図に示されており、境界効果によって発散が解消されています。" #: ../../source/tutorial_pages/silicon.rst:409 msgid "" @@ -483,76 +483,76 @@ msgid "" "should disappear. In addition, a very dense :math:`q` grid is necessary " "for describing phonon excitations and thermal transport in the low-" "temperature region (regardless of the ``ISMEAR`` value)." -msgstr "" +msgstr "四面体法 (tetrahedron method)（``ISMEAR=-1``）の代わりにスメアリング法 (smearing method)（``ISMEAR=0 or 1``）で計算を行うと、境界効果がなくても、熱伝導率が非常に低温の領域でピーク構造を持つことがあります。このピークは、スメアリング法で用いられる有限のスメアリング幅 :math:`\\epsilon` のために生じます。:math:`\\epsilon` の値を小さくしていくと、:math:`\\kappa` のピーク値は消失するはずです。さらに、低温領域におけるフォノン励起と熱輸送を記述するには、（``ISMEAR`` の値に関係なく）非常に密な :math:`q` グリッドが必要です。" #: ../../source/tutorial_pages/silicon.rst:416 msgid "7. Analyze results" -msgstr "" +msgstr "7. 結果の解析" #: ../../source/tutorial_pages/silicon.rst:418 msgid "" "There are many ways to analyze the result for better understandings of " "nanoscale thermal transport. Some selected features are introduced below:" -msgstr "" +msgstr "ナノスケールの熱輸送をより深く理解するために、結果を解析する方法は数多くあります。以下では、いくつかの代表的な機能を紹介します。" #: ../../source/tutorial_pages/silicon.rst:422 msgid "Phonon lifetime" -msgstr "" +msgstr "フォノン寿命" #: ../../source/tutorial_pages/silicon.rst:424 msgid "" "The file :red:`si222.result` contains phonon linewidths at irreducible " ":math:`k` points. You can extract phonon lifetime from this file as " "follows::" -msgstr "" +msgstr "ファイル :red:`si222.result` には、既約 :math:`k` 点におけるフォノン線幅が含まれています。このファイルから、以下のようにフォノン寿命を抽出できます::" #: ../../source/tutorial_pages/silicon.rst:439 msgid "Phonon lifetime of Si at 300 K (click to enlarge)" -msgstr "" +msgstr "300 K における Si のフォノン寿命（クリックで拡大）" #: ../../source/tutorial_pages/silicon.rst:441 msgid "" "In the above figure, phonon lifetimes calculated with :math:`20\\times " "20\\times 20\\ q` points are also shown by open circles." -msgstr "" +msgstr "上図では、:math:`20\\times 20\\times 20\\ q` 点で計算されたフォノン寿命も白丸で示されています。" #: ../../source/tutorial_pages/silicon.rst:445 msgid "Cumulative thermal conductivity" -msgstr "" +msgstr "累積熱伝導率" #: ../../source/tutorial_pages/silicon.rst:447 msgid "" "Following the procedure below, you can obtain the :ref:`cumulative " "thermal conductivity `::" -msgstr "" +msgstr "以下の手順に従うことで、:ref:`累積熱伝導率 ` を得ることができます::" #: ../../source/tutorial_pages/silicon.rst:460 msgid "Cumulative thermal conductivity of Si at 300 K (click to enlarge)" -msgstr "" +msgstr "300 K における Si の累積熱伝導率（クリックで拡大）" #: ../../source/tutorial_pages/silicon.rst:462 msgid "" "To draw a smooth line, you have to use a denser :math:`q` grid as shown " "in the figure by the orange line, which are obtained with " ":math:`20\\times 20\\times 20\\ q` points." -msgstr "" +msgstr "滑らかな線を描くには、図中のオレンジ色の線で示されているように、より密な :math:`q` グリッドを使用する必要があります。この線は :math:`20\\times 20\\times 20\\ q` 点で得られたものです。" #: ../../source/tutorial_pages/silicon.rst:466 msgid "Thermal conductivity spectrum" -msgstr "" +msgstr "熱伝導率スペクトル" #: ../../source/tutorial_pages/silicon.rst:468 msgid "" "To calculate the :ref:`spectrum of thermal conductivity `, modify " "the :red:`si_RTA.in` as follows::" -msgstr "" +msgstr ":ref:`熱伝導率のスペクトル ` を計算するには、:red:`si_RTA.in` を以下のように変更します::" #: ../../source/tutorial_pages/silicon.rst:497 msgid "" "The frequency range is specified with the ``EMIN``, ``EMAX``, and " "``DELTA_E`` tags, and ``KAPPA_SPEC = 1`` is set in the ``&kappa`` field. " "Then, execute anphon again ::" -msgstr "" +msgstr "周波数範囲は ``EMIN``、``EMAX``、``DELTA_E`` タグで指定し、``&kappa`` フィールドで ``KAPPA_SPEC = 1`` を設定します。次に、再び anphon を実行します ::" #: ../../source/tutorial_pages/silicon.rst:502 msgid "" @@ -560,19 +560,18 @@ msgid "" ":red:`si222.kl_spec` which contains the spectra of thermal conductivity " "at various temperatures. You can plot the data at room temperature as " "follows::" -msgstr "" +msgstr "計算が終了すると、さまざまな温度における熱伝導率スペクトルを含むファイル :red:`si222.kl_spec` が生成されます。室温でのデータは、以下のようにプロットできます::" #: ../../source/tutorial_pages/silicon.rst:514 msgid "The spectrum of thermal conductivity of Si at 300 K (click to enlarge)" -msgstr "" +msgstr "300 K における Si の熱伝導率スペクトル（クリックで拡大）" #: ../../source/tutorial_pages/silicon.rst:517 -#, python-brace-format, python-format +#, python-brace-format msgid "" "In the above figure, the computational result with :math:`20\\times " "20\\times 20\\ q` points is also shown by the dashed line. From the " "figure, we can observe that low-energy phonons below 200 cm\\ " ":math:`^{-1}` account for more than 80% of the total thermal conductivity" " at 300 K." -msgstr "" - +msgstr "上図では、:math:`20\\times 20\\times 20\\ q` 点での計算結果も破線で示されています。この図から、200 cm\\ :math:`^{-1}` 以下の低エネルギーフォノンが、300 K における全熱伝導率の80%以上を占めていることがわかります。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po index 54ea9da4..020e0a53 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_ifc.po @@ -21,39 +21,39 @@ msgstr "" #: ../../source/tutorial_pages/silicon_ifc.rst:12 msgid "Si : Anharmonic interatomic force constants (IFCs)" -msgstr "" +msgstr "Si : 非調和な原子間力定数 (anharmonic interatomic force constants, IFCs)" #: ../../source/tutorial_pages/silicon_ifc.rst:14 msgid "" "This page explains another method to calculate anharmonic interatomic " "force constants (IFCs) using ALAMODE." -msgstr "" +msgstr "このページでは、ALAMODE を用いて非調和力定数 (anharmonic force constants, IFCs) を計算する別の方法を説明します。" #: ../../source/tutorial_pages/silicon_ifc.rst:16 msgid "The example input files are provided in **example/Si/anharm_IFCs**." -msgstr "" +msgstr "サンプルの入力ファイルは **example/Si/anharm_IFCs** に用意されています。" #: ../../source/tutorial_pages/silicon_ifc.rst:18 msgid "Let us move to the example directory." -msgstr "" +msgstr "サンプルディレクトリに移動しましょう。" #: ../../source/tutorial_pages/silicon_ifc.rst:27 msgid "1. Calculate the harmonic IFCs" -msgstr "" +msgstr "1. 調和力定数を計算する" #: ../../source/tutorial_pages/silicon_ifc.rst:29 msgid "First, we calculate the harmonic IFCs in the considering supercell." -msgstr "" +msgstr "まず、対象とするスーパーセル (supercell) における調和な原子間力定数 (harmonic IFCs) を計算します。" #: ../../source/tutorial_pages/silicon_ifc.rst:31 msgid "" "The procedure is the same as explained in :ref:`Tutorial 7.1 " "`, so we briefly describe the outline here." -msgstr "" +msgstr "手順は :ref:`Tutorial 7.1 ` で説明したものと同じなので、ここでは概略を簡単に述べます。" #: ../../source/tutorial_pages/silicon_ifc.rst:33 msgid "We first calculate the displacement patterns by **alm**." -msgstr "" +msgstr "まず **alm** で変位 (displacement) パターンを計算します。" #: ../../source/tutorial_pages/silicon_ifc.rst:40 msgid "" @@ -63,18 +63,18 @@ msgid "" "obtaining :red:`DFSET_harmonic` (You can skip this part because " ":red:`DFSET_harmonic` is provided in this tutorial), calculate the " "harmonic IFCs with" -msgstr "" +msgstr "次に、生成された ``si222_harmonic.pattern_HARMONIC`` と **VASP_input** ディレクトリ内の入力ファイルを使って VASP の入力ファイルを生成します。VASP 計算を実行して :red:`DFSET_harmonic` を取得した後（このチュートリアルでは :red:`DFSET_harmonic` が提供されているため、この部分はスキップできます）、次のコマンドで調和力定数を計算します。" #: ../../source/tutorial_pages/silicon_ifc.rst:53 msgid "2. Generate the displacement-force data" -msgstr "" +msgstr "2. 変位力データを生成する" #: ../../source/tutorial_pages/silicon_ifc.rst:55 msgid "" "In :ref:`Tutorial 7.5 `, we used the AIMD " "calculation to generate random configurations, from which we calculated " "the anharmonic IFCs." -msgstr "" +msgstr ":ref:`Tutorial 7.5 ` では、AIMD 計算を用いてランダムな配置を生成し、そこから非調和力定数を計算しました。" #: ../../source/tutorial_pages/silicon_ifc.rst:58 msgid "" @@ -83,43 +83,43 @@ msgid "" "without imaginary harmonic frequencies. Here, we use the harmonic IFCs " "and perform the independent random sampling from the harmonic PES at a " "given temperature." -msgstr "" +msgstr "しかし、非調和性が弱い物質や調和な虚振動数を持たない物質では、ポテンシャルエネルギー曲面 (potential energy surface, PES) の低エネルギー領域をより効率的にサンプリングできます。ここでは、調和力定数を用いて、与えられた温度における調和 PES からの独立なランダムサンプリングを行います。" #: ../../source/tutorial_pages/silicon_ifc.rst:63 msgid "" "In preparation, we calculate the phonon frequencies and the polarization " "vectors at commensurate :math:`q`-points." -msgstr "" +msgstr "準備として、整合な (commensurate) :math:`q` 点におけるフォノン (phonon) 振動数と偏極ベクトル (polarization vectors) を計算します。" #: ../../source/tutorial_pages/silicon_ifc.rst:71 msgid "" "The information on the :math:`q`-points are written out in " ":red:`si_anphon.in` as follows." -msgstr "" +msgstr ":math:`q` 点に関する情報は、以下のように :red:`si_anphon.in` に書き出されます。" #: ../../source/tutorial_pages/silicon_ifc.rst:111 msgid "" "Now, delete the unnecessary part of the output and run the **anphon** " "calculation." -msgstr "" +msgstr "次に、出力の不要な部分を削除して **anphon** 計算を実行します。" #: ../../source/tutorial_pages/silicon_ifc.rst:117 msgid "" "The calculated phonon frequencies and the polarization vectors are stored" " in :red:`si222_harmonic.evec`." -msgstr "" +msgstr "計算されたフォノン振動数と偏極ベクトルは :red:`si222_harmonic.evec` に保存されます。" #: ../../source/tutorial_pages/silicon_ifc.rst:119 msgid "" "With these preparations, we can generate supercells with random " "displacements by" -msgstr "" +msgstr "これらの準備が整うと、次のコマンドでランダムな変位を加えたスーパーセルを生成できます。" #: ../../source/tutorial_pages/silicon_ifc.rst:128 msgid "" "Here, we generated ``-nd 100`` configurations by randomly sampling from " "the distribution at ``--temp 300`` K in the harmonic PES." -msgstr "" +msgstr "ここでは、調和 PES における ``--temp 300`` K の分布からランダムサンプリングを行い、``-nd 100`` 個の配置を生成しました。" #: ../../source/tutorial_pages/silicon_ifc.rst:131 msgid "" @@ -127,30 +127,30 @@ msgid "" "VASP input in **example/Si/anharm_IFCs/1_harmonic/VASP_input**. Then, use" " **extract.py** to obtain :red:`DFSET_randomQ` using the procedure " "explained in :ref:`Tutorial 7.1 `." -msgstr "" +msgstr "**example/Si/anharm_IFCs/1_harmonic/VASP_input** にある VASP の入力を使い、生成された各スーパーセルについて DFT 計算を実行してください。その後、:ref:`Tutorial 7.1 ` で説明した手順に従い、**extract.py** を用いて :red:`DFSET_randomQ` を取得します。" #: ../../source/tutorial_pages/silicon_ifc.rst:138 msgid "" "The imaginary frequencies are replaced by their absolute values in the " "random sampling. Thus, the procedure can be performed for the strongly " "anharmonic materials as well." -msgstr "" +msgstr "ランダムサンプリングでは、虚振動数はその絶対値で置き換えられます。したがって、この手順は非調和性の強い物質に対しても実行できます。" #: ../../source/tutorial_pages/silicon_ifc.rst:141 msgid "" "However, the user must be careful whether the generated set of random " "configurations is a good dataset for calculating IFCs." -msgstr "" +msgstr "ただし、生成されたランダム配置の集合が力定数の計算に適したデータセットかどうかは、ユーザーが注意深く確認する必要があります。" #: ../../source/tutorial_pages/silicon_ifc.rst:147 msgid "3. Cross validation (CV)" -msgstr "" +msgstr "3. 交差検証 (cross validation, CV)" #: ../../source/tutorial_pages/silicon_ifc.rst:149 msgid "" "In this step, we explain how to run the different sets of CV calculations" " separately." -msgstr "" +msgstr "このステップでは、異なる CV 計算のセットを個別に実行する方法を説明します。" #: ../../source/tutorial_pages/silicon_ifc.rst:151 msgid "" @@ -160,19 +160,19 @@ msgid "" "separate jobs. The preparation of the input files is slightly " "complicated, but it will be time-saving when the computational cost of " "the CV calculation is significant." -msgstr "" +msgstr "異なるセットの計算は互いに独立しているため、並列に実行できます。したがって、複数コアを持つクラスター計算機があれば、各 CV セットの計算を別々のジョブで実行できます。入力ファイルの準備はやや複雑になりますが、CV 計算の計算コストが大きい場合には時間の節約になります。" #: ../../source/tutorial_pages/silicon_ifc.rst:157 msgid "" "The input files are :red:`si_alm_cvset1.in` to :red:`si_alm_cvset4.in` in" " **example/Si/anharm_IFCs/3_cv**." -msgstr "" +msgstr "入力ファイルは **example/Si/anharm_IFCs/3_cv** にある :red:`si_alm_cvset1.in` から :red:`si_alm_cvset4.in` です。" #: ../../source/tutorial_pages/silicon_ifc.rst:159 msgid "" "The essential parts of the input file :red:`si_alm_cvset1.in` are as " "follows." -msgstr "" +msgstr "入力ファイル :red:`si_alm_cvset1.in` の主要部分は以下のとおりです。" #: ../../source/tutorial_pages/silicon_ifc.rst:161 msgid "" @@ -181,23 +181,23 @@ msgid "" "``NEND_CV = 25``) in the validation process in the calculation of the " "first CV set (set1). Note that these 25 sets have to be excluded in the " "training process (``SKIP = 1-25``)" -msgstr "" +msgstr "ここでは ``NDATA = 100`` 個の変位力データがあり、4 セットで CV を行います。したがって、最初の CV セット (set1) の計算では、最初の 25 個のデータ（``NSTART_CV = 1``、``NEND_CV = 25``）を検証プロセスで使用します。これらの 25 セットは訓練プロセスでは除外する必要がある点に注意してください（``SKIP = 1-25``）。" #: ../../source/tutorial_pages/silicon_ifc.rst:166 msgid "" "The input files of the other CV sets are set accordingly. It is important" " that we use different ``PREFIX`` for each set because the result of " "another CV set will overwrite the output file otherwise." -msgstr "" +msgstr "他の CV セットの入力ファイルも、同様に設定します。各セットで異なる ``PREFIX`` を使用することが重要です。そうしないと、別の CV セットの結果が出力ファイルを上書きしてしまうためです。" #: ../../source/tutorial_pages/silicon_ifc.rst:190 #: ../../source/tutorial_pages/silicon_ifc.rst:233 msgid "Run the calculation with" -msgstr "" +msgstr "次のコマンドで計算を実行します。" #: ../../source/tutorial_pages/silicon_ifc.rst:200 msgid "After all the calculations are finished, collect the cvscore data with" -msgstr "" +msgstr "すべての計算が終了したら、次のコマンドで cvscore データを収集します。" #: ../../source/tutorial_pages/silicon_ifc.rst:208 msgid "" @@ -206,40 +206,39 @@ msgid "" "middle due to the ``STOP_CRITERION``-tag. If the calculations stop at " "different steps, the Python script stops with an error of \"Inconsistent " "number of entries\"." -msgstr "" +msgstr "``STOP_CRITERION`` タグによって計算が途中で停止するため、計算が実行される :math:`\\alpha` の数は CV セットによって異なる場合があります。計算が異なるステップで停止した場合、Python スクリプトは \"Inconsistent number of entries\" というエラーで停止します。" #: ../../source/tutorial_pages/silicon_ifc.rst:213 msgid "" "In that case, please manually adjust the cvset files so that the number " "of entries is consistent." -msgstr "" +msgstr "その場合は、エントリ数が一致するように cvset ファイルを手動で調整してください。" #: ../../source/tutorial_pages/silicon_ifc.rst:216 msgid "" "The optimal amplitude of regularization (:math:`\\alpha`) can be read " "from the last line of :red:`si222.cvscore`." -msgstr "" +msgstr "最適な正則化の振幅 (:math:`\\alpha`) は、:red:`si222.cvscore` の最終行から読み取ることができます。" #: ../../source/tutorial_pages/silicon_ifc.rst:226 msgid "4. Calculation of IFCs" -msgstr "" +msgstr "4. 力定数の計算" #: ../../source/tutorial_pages/silicon_ifc.rst:228 msgid "" "Finally, we calculate the IFCs of silicon in " "**example/Si/anharm_IFCs/4_optimize**." -msgstr "" +msgstr "最後に、**example/Si/anharm_IFCs/4_optimize** でシリコンの力定数を計算します。" #: ../../source/tutorial_pages/silicon_ifc.rst:230 msgid "" "The input file is :red:`si_alm_opt.in`. Set ``CV = 0`` and set the " "optimal :math:`\\alpha` with ``L1_ALPHA = 2.25633e-07`` in " "``&optimize``-field." -msgstr "" +msgstr "入力ファイルは :red:`si_alm_opt.in` です。``CV = 0`` を設定し、``&optimize`` フィールドで ``L1_ALPHA = 2.25633e-07`` として最適な :math:`\\alpha` を設定します。" #: ../../source/tutorial_pages/silicon_ifc.rst:240 msgid "" "The calculated IFCs are written out in :red:`si222.xml` and " ":red:`si222.fcs`. The fitting error is" -msgstr "" - +msgstr "計算された力定数は :red:`si222.xml` と :red:`si222.fcs` に書き出されます。フィッティング誤差は次のとおりです。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po index e2ba118e..ac472ab2 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/silicon_lammps.po @@ -21,7 +21,7 @@ msgstr "" #: ../../source/tutorial_pages/silicon_lammps.rst:11 msgid "Silicon with LAMMPS" -msgstr "" +msgstr "LAMMPS を用いたシリコンの計算" #: ../../source/tutorial_pages/silicon_lammps.rst:13 msgid "" @@ -29,7 +29,7 @@ msgid "" "files can be found in the **example/Si_LAMMPS** directory. Before " "starting the tutorial, please build the LAMMPS code (e.g. " "``lmp_serial``)." -msgstr "" +msgstr "ここでは、ALAMODE を LAMMPS と組み合わせて使用する方法を示します。すべての入力ファイル (input file) は **example/Si_LAMMPS** ディレクトリにあります。チュートリアルを始める前に、LAMMPS コード (例: ``lmp_serial``) をビルドしておいてください。" #: ../../source/tutorial_pages/silicon_lammps.rst:17 msgid "" @@ -39,19 +39,19 @@ msgid "" ":red:`Si222.lammps` (file name is arbitrary, though). :red:`in.sw` is the" " main input file for LAMMPS, in which the type of the empirical force " "field is defined as follows:" -msgstr "" +msgstr "簡単な例として、LAMMPS に実装されている Stillinger-Weber (SW) ポテンシャルを用いて Si のフォノン (phonon) 分散曲線を計算します。まず、LAMMPS 用に 2 つの入力ファイル :red:`in.sw` と :red:`Si222.lammps` を作成する必要があります (ファイル名は任意です)。:red:`in.sw` は LAMMPS のメインの入力ファイルであり、その中で経験的力場 (empirical force field) の種類が次のように定義されています。" #: ../../source/tutorial_pages/silicon_lammps.rst:23 msgid "" "In the file :red:`Si222.lammps`, the lattice vectors and atomic positions" " of a relaxed supercell structure are defined as follows:" -msgstr "" +msgstr "ファイル :red:`Si222.lammps` では、緩和したスーパーセル (supercell) 構造の格子ベクトルと原子位置が次のように定義されています。" #: ../../source/tutorial_pages/silicon_lammps.rst:28 msgid "" "Next, please generate a set of structure files for displaced " "configurations using the python script::" -msgstr "" +msgstr "次に、python スクリプトを用いて、変位 (displacement) させた配置の構造ファイル一式を生成してください。" #: ../../source/tutorial_pages/silicon_lammps.rst:34 msgid "" @@ -60,18 +60,17 @@ msgid "" "``harm1.lammps`` and ``cubic[01-20].lammps`` structure files. Then, run " "the following script and calculate atomic forces for the generated " "structures. This should finish in a few seconds." -msgstr "" +msgstr "パターンファイルは、:ref:`こちら ` で説明されているように **alm** コードで生成できます。上記のコマンドにより ``harm1.lammps`` および ``cubic[01-20].lammps`` 構造ファイルが作成されます。次に、以下のスクリプトを実行し、生成された構造に対する原子に働く力 (force) を計算します。これは数秒で完了するはずです。" #: ../../source/tutorial_pages/silicon_lammps.rst:55 msgid "" "After the force calculations are finished, displacement and force data " "sets can be generated as follows::" -msgstr "" +msgstr "力の計算が終わったら、変位と力のデータセットを次のように生成できます。" #: ../../source/tutorial_pages/silicon_lammps.rst:62 msgid "" "Then, using these files and following exactly the same procedure as the " "last tutorial section, you can calculate phonons and thermal conductivity" " of Si using the SW potential." -msgstr "" - +msgstr "そして、これらのファイルを用い、前のチュートリアルの節とまったく同じ手順に従うことで、SW ポテンシャルを使って Si のフォノンと熱伝導率 (thermal conductivity) を計算できます。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po index 3c7c7255..d634997a 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/sto_scph.po @@ -21,26 +21,26 @@ msgstr "" #: ../../source/tutorial_pages/sto_scph.rst:10 msgid "SrTiO\\ :sub:`3` : A self-consistent phonon example" -msgstr "" +msgstr "SrTiO\\ :sub:`3` : 自己無撞着フォノン (self-consistent phonon) の例" #: ../../source/tutorial_pages/sto_scph.rst:12 msgid "" "This page explains how to run a self-consistent phonon (SCP) calculation " "using ALAMODE. The target material is cubic SrTiO\\ :sub:`3`, which is a " "well-known perovskite solid exhibiting soft phonons." -msgstr "" +msgstr "このページでは、ALAMODE を用いて自己無撞着フォノン (self-consistent phonon, SCP) 計算を実行する方法を説明します。対象とする物質は立方晶 SrTiO\\ :sub:`3` であり、ソフトフォノンを示すことで知られるペロブスカイト固体です。" #: ../../source/tutorial_pages/sto_scph.rst:15 msgid "The example input files are provided in **example/SrTiO3/reference**." -msgstr "" +msgstr "サンプルの入力ファイルは **example/SrTiO3/reference** に用意されています。" #: ../../source/tutorial_pages/sto_scph.rst:17 msgid "Let's move to the example directory" -msgstr "" +msgstr "サンプルのディレクトリに移動しましょう。" #: ../../source/tutorial_pages/sto_scph.rst:27 msgid "1. Prepare force constants and BORNINFO" -msgstr "" +msgstr "1. 力定数 (force constants) と BORNINFO の準備" #: ../../source/tutorial_pages/sto_scph.rst:29 msgid "" @@ -48,79 +48,79 @@ msgid "" "constants (up to 4th order) are already calculated and only focus on the " "SCP calculation part. The tutorial for calculating anharmonic force " "constants is given in another page." -msgstr "" +msgstr "このチュートリアルでは、調和 (harmonic) および非調和 (anharmonic) な力定数（4 次まで）がすでに計算済みであると仮定し、SCP 計算の部分のみに焦点を当てます。非調和力定数 (anharmonic force constants) の計算に関するチュートリアルは別のページで説明します。" #: ../../source/tutorial_pages/sto_scph.rst:31 msgid "" "To start an SCPH calculation, please copy the force constant files and " "BORNINFO as follows:" -msgstr "" +msgstr "SCPH 計算を始めるには、次のように力定数ファイルと BORNINFO をコピーしてください。" #: ../../source/tutorial_pages/sto_scph.rst:42 msgid "The anharmonic force constants were computed using the following settings:" -msgstr "" +msgstr "非調和力定数は次の設定で計算されました。" #: ../../source/tutorial_pages/sto_scph.rst:44 msgid "VASP, PBEsol, ENCUT = 550 eV" -msgstr "" +msgstr "VASP, PBEsol, ENCUT = 550 eV" #: ../../source/tutorial_pages/sto_scph.rst:46 msgid "2x2x2 supercell of cubic SrTiO\\ :sub:`3` (40 atoms)" -msgstr "" +msgstr "立方晶 SrTiO\\ :sub:`3` の 2x2x2 スーパーセル (supercell)（40 原子）" #: ../../source/tutorial_pages/sto_scph.rst:48 msgid "Harmonic force constants were computed using ordinary least squares" -msgstr "" +msgstr "調和力定数は通常の最小二乗法 (ordinary least squares) で計算されました。" #: ../../source/tutorial_pages/sto_scph.rst:50 msgid "" "Anharmonic force constants were estimated using LASSO from 40 training " "structures" -msgstr "" +msgstr "非調和力定数は 40 個のトレーニング構造から LASSO を用いて推定されました。" #: ../../source/tutorial_pages/sto_scph.rst:52 msgid "" "For more details, please see the `original paper " "`_." -msgstr "" +msgstr "詳細については、`元論文 `_ をご覧ください。" #: ../../source/tutorial_pages/sto_scph.rst:58 msgid "2. Phonons within the harmonic approximation" -msgstr "" +msgstr "2. 調和近似 (harmonic approximation) におけるフォノン" #: ../../source/tutorial_pages/sto_scph.rst:60 msgid "" "Before moving onto an SCP calculation, let's first confirm that the cubic" " STO is dynamically unstable within the harmonic approximation." -msgstr "" +msgstr "SCP 計算に進む前に、まず立方晶 STO が調和近似の範囲内では動的に不安定であることを確認しましょう。" #: ../../source/tutorial_pages/sto_scph.rst:62 msgid "" "Please prepare an input file for band structure calculation " "(``phband.in``) as follows:" -msgstr "" +msgstr "次のように、バンド構造計算のための入力ファイル (``phband.in``) を用意してください。" #: ../../source/tutorial_pages/sto_scph.rst:66 msgid "Please run **anphon** and plot the band structure as" -msgstr "" +msgstr "**anphon** を実行し、次のようにバンド構造をプロットしてください。" #: ../../source/tutorial_pages/sto_scph.rst:77 msgid "" "It is clear that phonons are dynamically unstable at the :math:`\\Gamma` " "and R points." -msgstr "" +msgstr ":math:`\\Gamma` 点および R 点でフォノンが動的に不安定であることは明らかです。" #: ../../source/tutorial_pages/sto_scph.rst:82 msgid "3. Phonons within the self-consistent phonon method" -msgstr "" +msgstr "3. 自己無撞着フォノン法 (self-consistent phonon method) におけるフォノン" #: ../../source/tutorial_pages/sto_scph.rst:84 msgid "Now, let's include the finite-temperature effect using the SCP method." -msgstr "" +msgstr "それでは、SCP 法を用いて有限温度効果を取り入れてみましょう。" #: ../../source/tutorial_pages/sto_scph.rst:86 msgid "Please copy ``phband.in`` to ``scph.in`` and edit ``scph.in`` as follows:" -msgstr "" +msgstr "``phband.in`` を ``scph.in`` にコピーし、次のように ``scph.in`` を編集してください。" #: ../../source/tutorial_pages/sto_scph.rst:91 #, python-brace-format @@ -138,7 +138,7 @@ msgid "" " the above example, we neglect the off-diagonal components to make the " "calculation faster. We will see the effect of the off-diagonal components" " later." -msgstr "" +msgstr "ここでは、入力に ``&scph`` フィールドが追加されています。SCP 計算において重要なパラメータは :ref:`KMESH_INTERPOLATE ` と :ref:`KMESH_SCPH ` です。前者は、SCP 計算を解いたり動力学行列の（逆）フーリエ変換を実行したりするために使用される :math:`\\boldsymbol{q}`\\ 点メッシュを定義し、後者はループ自己エネルギー図に関連する繰り込み項を計算するために使用される :math:`\\boldsymbol{q}`\\ 点メッシュを定義します。また、:ref:`SELF_OFFDIAG ` オプションは、ループ自己エネルギーの非対角成分を考慮するかどうかを制御します。上記の例では、計算を高速化するために非対角成分を無視しています。非対角成分の効果については後ほど見ていきます。" #: ../../source/tutorial_pages/sto_scph.rst:96 msgid "" @@ -151,7 +151,7 @@ msgid "" "exact within the harmonic approximation (HA). In the above example, we " "employ a 2x2x2 supercell, so we should use ``KMESH_INTERPOLATE = 2 2 2`` " "(or ``KMESH_INTERPOLATE = 1 1 1``, which is less accurate)." -msgstr "" +msgstr ":ref:`KMESH_INTERPOLATE ` によって生成されるすべての :math:`\\boldsymbol{q}` 点は、（調和力定数計算の）スーパーセルサイズと整合 (commensurate) している必要があります。なぜなら、動力学行列の補間には :math:`\\Delta D(\\boldsymbol{q}) = D_{\\mathrm{SCPH}}(\\boldsymbol{q}) - D_{\\mathrm{HA}}(\\boldsymbol{q})` が使用され、そのうち :math:`D_{\\mathrm{HA}}(\\boldsymbol{q})` は調和近似 (harmonic approximation, HA) の範囲内で厳密でなければならないからです。上記の例では 2x2x2 スーパーセルを用いているため、``KMESH_INTERPOLATE = 2 2 2``（または、精度は劣りますが ``KMESH_INTERPOLATE = 1 1 1``）を使用すべきです。" #: ../../source/tutorial_pages/sto_scph.rst:100 #, python-brace-format @@ -163,23 +163,23 @@ msgid "" "= 2 2 2``, we can set ``KMESH_SCPH = 2 2 2``, ``KMESH_SCPH = 4 4 4``, and" " so forth, but ``KMESH_SCPH = 3 3 3``, ``KMESH_SCPH = 5 5 5``, ... are " "not allowed." -msgstr "" +msgstr ":ref:`KMESH_SCPH ` によって生成される :math:`\\boldsymbol{q}_1` 点は :ref:`KMESH_INTERPOLATE ` よりも密にできますが、後者の粗いグリッドは前者の密なグリッドの部分集合でなければなりません。例えば、``KMESH_INTERPOLATE = 2 2 2`` を使用する場合、``KMESH_SCPH = 2 2 2``、``KMESH_SCPH = 4 4 4`` などを設定できますが、``KMESH_SCPH = 3 3 3``、``KMESH_SCPH = 5 5 5``、… は許可されません。" #: ../../source/tutorial_pages/sto_scph.rst:103 msgid "Now, let's run **anphon** using MPI parallelization." -msgstr "" +msgstr "それでは、MPI 並列化を用いて **anphon** を実行しましょう。" #: ../../source/tutorial_pages/sto_scph.rst:110 msgid "" "The calculation finishes in ~2 minutes. When it is done, please check if " "the SCPH iteration reached convergence." -msgstr "" +msgstr "計算は約 2 分で終了します。終了したら、SCPH の反復計算が収束に達したかどうかを確認してください。" #: ../../source/tutorial_pages/sto_scph.rst:116 msgid "" "We can see that the SCPH loop converged except for :math:`T = 0` K. In " "the working directory, the following files are created:" -msgstr "" +msgstr ":math:`T = 0` K を除いて SCPH ループが収束していることがわかります。作業ディレクトリには、次のファイルが作成されます。" #: ../../source/tutorial_pages/sto_scph.rst:119 msgid "" @@ -189,7 +189,7 @@ msgid "" "D_{\\mathrm{HA}}(\\boldsymbol{q})`, are stored. This file can be used to " "restart an SCP calculation with the same ``KMESH_*`` and ``SELF_OFFDIAG``" " parameters." -msgstr "" +msgstr "``STO_scph2-2.scph_dymat`` : 動力学行列への非調和補正 :math:`\\Delta D(\\boldsymbol{q}, T) = D_{\\mathrm{SCPH}}(\\boldsymbol{q}, T) - D_{\\mathrm{HA}}(\\boldsymbol{q})` が格納されます。このファイルは、同じ ``KMESH_*`` および ``SELF_OFFDIAG`` パラメータで SCP 計算を再開するために使用できます。" #: ../../source/tutorial_pages/sto_scph.rst:120 msgid "" @@ -203,33 +203,33 @@ msgid "" "create effective second-order force constants via ``dfc2`` (for the " "ALAMODE force-constant XML format) or ``scph_to_qefc.py`` (Quantum-" "ESPRESSO fc format)." -msgstr "" +msgstr "``STO_scph2-2.scph_dfc2`` : 2 次の力定数への非調和補正 :math:`\\Delta \\Phi(\\boldsymbol{r}(\\ell), T) = M^{\\frac{1}{2}} \\Delta D(\\boldsymbol{r}(\\ell), T) M^{\\frac{1}{2}}` が格納されます。ここで :math:`M` は原子質量を要素とする対角行列であり、\\ :math:`\\Delta D(\\boldsymbol{r}(\\ell), T) = N_{q}^{-1} \\sum_{\\boldsymbol{q}} \\Delta D(\\boldsymbol{q}, T) e^{-i\\boldsymbol{q}\\cdot\\boldsymbol{r}(\\ell)}` です。このファイルは、``dfc2``\\ （ALAMODE の力定数 XML 形式用）または ``scph_to_qefc.py``\\ （Quantum-ESPRESSO の fc 形式用）を介して有効な 2 次の力定数を作成するために使用されます。" #: ../../source/tutorial_pages/sto_scph.rst:121 msgid "" "``STO_scph2-2.scph_bands`` : Self-consistent phonon band structures at " "various temperatures." -msgstr "" +msgstr "``STO_scph2-2.scph_bands`` : さまざまな温度における自己無撞着フォノンのバンド構造。" #: ../../source/tutorial_pages/sto_scph.rst:123 msgid "Let's plot the finite-temperature band structures." -msgstr "" +msgstr "有限温度のバンド構造をプロットしてみましょう。" #: ../../source/tutorial_pages/sto_scph.rst:138 msgid "" "The soft modes are stabilized by the SCP calculation and exhibit " "significant temperature dependences." -msgstr "" +msgstr "ソフトモードは SCP 計算によって安定化され、顕著な温度依存性を示します。" #: ../../source/tutorial_pages/sto_scph.rst:142 msgid "" "If you are interested, please check the dependencies of the results on " "``SELF_OFFDIAG`` and ``KMESH_SCPH`` values." -msgstr "" +msgstr "興味があれば、``SELF_OFFDIAG`` および ``KMESH_SCPH`` の値に対する結果の依存性を確認してみてください。" #: ../../source/tutorial_pages/sto_scph.rst:147 msgid "4. Thermodynamics from the self-consistent phonon method" -msgstr "" +msgstr "4. 自己無撞着フォノン法による熱力学" #: ../../source/tutorial_pages/sto_scph.rst:149 msgid "" @@ -237,48 +237,48 @@ msgid "" "vibrational free energy, mean square displacement (MSD), using the SCP " "calculation. Please copy ``scph.in`` to ``scph2.in`` and edit " "``scph2.in`` as follows:" -msgstr "" +msgstr "次に、SCP 計算を用いて、振動自由エネルギー (vibrational free energy) や平均二乗変位 (mean square displacement, MSD) を含むさまざまな熱力学関数を計算します。``scph.in`` を ``scph2.in`` にコピーし、次のように ``scph2.in`` を編集してください。" #: ../../source/tutorial_pages/sto_scph.rst:155 msgid "" "We use the same ``PREFIX`` as before so that the code can restart the " "calculation from ``STO_scph2-2.scph_dymat``. The code can skip the most " "expensive part of the SCP calculation, so we run **anphon** without MPI:" -msgstr "" +msgstr "コードが ``STO_scph2-2.scph_dymat`` から計算を再開できるように、以前と同じ ``PREFIX`` を使用します。コードは SCP 計算の最も計算負荷の高い部分をスキップできるため、MPI を使わずに **anphon** を実行します。" #: ../../source/tutorial_pages/sto_scph.rst:162 msgid "" "When the calculation finishes, the following files are created in the " "working directory:" -msgstr "" +msgstr "計算が終了すると、作業ディレクトリに次のファイルが作成されます。" #: ../../source/tutorial_pages/sto_scph.rst:164 msgid "" "``STO_scph2-2.scph_dos`` : Phonon density of states at various " "temperatures" -msgstr "" +msgstr "``STO_scph2-2.scph_dos`` : さまざまな温度におけるフォノン状態密度 (phonon density of states)" #: ../../source/tutorial_pages/sto_scph.rst:165 msgid "``STO_scph2-2.scph_msd`` : Temperature-dependent MSDs for each atom" -msgstr "" +msgstr "``STO_scph2-2.scph_msd`` : 各原子の温度依存 MSD" #: ../../source/tutorial_pages/sto_scph.rst:166 msgid "" "``STO_scph2-2.scph_thermo`` : Heat capacity and vibrational free energies" " at various temperatures" -msgstr "" +msgstr "``STO_scph2-2.scph_thermo`` : さまざまな温度における熱容量と振動自由エネルギー" #: ../../source/tutorial_pages/sto_scph.rst:168 msgid "" "These files can be plotted and processed easily. For example, let's plot " "the MSD of Sr, Ti, and O atoms using gnuplot." -msgstr "" +msgstr "これらのファイルは簡単にプロットおよび処理できます。例えば、gnuplot を使って Sr、Ti、O 原子の MSD をプロットしてみましょう。" #: ../../source/tutorial_pages/sto_scph.rst:185 msgid "" "We can see that the MSD of an oxygen is large in the plane perpendicular " "to the nearest Ti-O bond direction." -msgstr "" +msgstr "酸素の MSD が、最近接の Ti-O 結合方向に垂直な面内で大きくなっていることがわかります。" #: ../../source/tutorial_pages/sto_scph.rst:187 msgid "" @@ -286,7 +286,7 @@ msgid "" " the SCP theory are stored, which can be used to predict phase stability " "and thermal expansitivy of anharmonic materials. In the file, 3-5 columns" " give vibrational free energies." -msgstr "" +msgstr "``STO_scph2-2.scph_thermo`` ファイルには、SCP 理論における振動自由エネルギーが格納されており、非調和物質の相安定性 (phase stability) や熱膨張率 (thermal expansivity) の予測に使用できます。このファイルでは、3～5 列目が振動自由エネルギーを与えます。" #: ../../source/tutorial_pages/sto_scph.rst:196 msgid "" @@ -298,11 +298,10 @@ msgid "" "vibrational free energy within the SCP scheme. So, the values in the 5th " "column should be used for phase stability and thermal expansivity " "calculations." -msgstr "" +msgstr "3 列目は QHA に類似した項であり、4 列目は振動自由エネルギーが熱力学的条件 :math:`S_{\\mathrm{vib}}=-\\frac{dF_{\\mathrm{vib}}}{dT}` を満たすために必要な補正項です。5 列目は 3 列目と 4 列目の和であり、SCP の枠組みにおける正しい振動自由エネルギーを与えます。したがって、相安定性および熱膨張率の計算には 5 列目の値を使用すべきです。" #: ../../source/tutorial_pages/sto_scph.rst:200 msgid "" "Since the SCP calculation did not converge at 0 K, the thermodynamic " "quantities at 0 K are incorrect and should not be used for any purposes." -msgstr "" - +msgstr "SCP 計算は 0 K で収束しなかったため、0 K における熱力学量は正しくなく、いかなる目的にも使用すべきではありません。" diff --git a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po index 9bbe0a02..ff70d687 100644 --- a/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po +++ b/docs/source/locale/ja/LC_MESSAGES/tutorial_pages/zno_qha_relax.po @@ -21,21 +21,21 @@ msgstr "" #: ../../source/tutorial_pages/zno_qha_relax.rst:12 msgid "ZnO : A QHA-based structural optimization example" -msgstr "" +msgstr "ZnO : 準調和近似 (QHA) に基づく構造最適化の例" #: ../../source/tutorial_pages/zno_qha_relax.rst:14 msgid "" "This page explains how to calculate crystal structures at finite " "temperatures (:math:`T`) based on the quasiharmonic approximation (QHA)." -msgstr "" +msgstr "このページでは、準調和近似 (quasiharmonic approximation, QHA) に基づいて有限温度 (:math:`T`) における結晶構造を計算する方法を説明します。" #: ../../source/tutorial_pages/zno_qha_relax.rst:16 msgid "Let's move to the example directory" -msgstr "" +msgstr "example ディレクトリに移動しましょう" #: ../../source/tutorial_pages/zno_qha_relax.rst:25 msgid "1. Prepare force constants" -msgstr "" +msgstr "1. 力定数 (force constants) を準備する" #: ../../source/tutorial_pages/zno_qha_relax.rst:27 msgid "" @@ -43,7 +43,7 @@ msgid "" "are already calculated up to fourth order. Here, please unzip all the XML" " files in **example/ZnO/qha_relax** and " "**example/ZnO/qha_relax/strain_IFC** before running the calculation." -msgstr "" +msgstr "このチュートリアルでは、調和力定数 (harmonic force constants) および非調和力定数 (anharmonic force constants) が 4 次まですでに計算済みであることを前提とします。ここでは、計算を実行する前に **example/ZnO/qha_relax** と **example/ZnO/qha_relax/strain_IFC** にあるすべての XML ファイルを解凍してください。" #: ../../source/tutorial_pages/zno_qha_relax.rst:32 msgid "" @@ -52,11 +52,11 @@ msgid "" "3\\times 2` supercell due to the high computational cost of the DFT " "calculations for the anharmonic IFCs. This treatment is justified because" " the higher-order IFCs tend to be more localized in real space." -msgstr "" +msgstr "ここでは、:math:`4\\times 4\\times 2` のスーパーセル (supercell) で計算した調和原子間力定数 (harmonic IFCs) と、:math:`3\\times 3\\times 2` のスーパーセルで計算した非調和原子間力定数 (anharmonic IFCs) を使用します。これは非調和原子間力定数の DFT 計算の計算コストが高いためです。高次の原子間力定数 (IFCs) は実空間でより局在化する傾向があるため、この取り扱いは妥当です。" #: ../../source/tutorial_pages/zno_qha_relax.rst:42 msgid "2. Prepare the additional input files." -msgstr "" +msgstr "2. 追加の入力ファイル (input files) を準備する。" #: ../../source/tutorial_pages/zno_qha_relax.rst:44 msgid "" @@ -66,7 +66,7 @@ msgid "" "must be placed in the directory named as the value of " "``STRAIN_IFC_DIR``-tag, specified in ``&relax``-field in the input file " "of :red:`anphon`." -msgstr "" +msgstr "単位胞 (unit cell) の形状の :math:`T` 依存性を計算するためには、弾性定数 (elastic constants)、ひずみ-力結合 (strain-force coupling)、およびひずみ-調和原子間力定数結合 (strain-harmonic-IFC coupling) を計算する必要があります。これらの入力ファイルは、:red:`anphon` の入力ファイル内の ``&relax`` フィールドで指定する ``STRAIN_IFC_DIR`` タグの値の名前を持つディレクトリに配置する必要があります。" #: ../../source/tutorial_pages/zno_qha_relax.rst:49 msgid "" @@ -74,7 +74,7 @@ msgid "" "constants (TOEC) need to be calculated by yourself. The name of the input" " file must be :red:`elastic_constants.in`. The format of " ":red:`elastic_constants.in` is as follows. ::" -msgstr "" +msgstr "2 次の弾性定数 (second-order elastic constants, SOEC) と 3 次の弾性定数 (third-order elastic constants, TOEC) はご自身で計算する必要があります。入力ファイルの名前は :red:`elastic_constants.in` でなければなりません。:red:`elastic_constants.in` の形式は次のとおりです。 ::" #: ../../source/tutorial_pages/zno_qha_relax.rst:66 msgid "" @@ -86,13 +86,13 @@ msgid "" "u_{\\mu_3 \\nu_3}}` are the second-order and third-order elastic " "constants. The values in :red:`elastic_constants.in` should be in Rydberg" " unit." -msgstr "" +msgstr ":math:`V_{cell}` は単位胞の体積であり、:math:`C_{\\mu_1 \\nu_1, \\mu_2 \\nu_2} = \\frac{1}{V}\\frac{\\partial U}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 \\nu_2}}`、:math:`C_{\\mu_1 \\nu_1, \\mu_2 \\nu_2, \\mu_3 \\nu_3} = \\frac{1}{V}\\frac{\\partial U}{\\partial u_{\\mu_1 \\nu_1} \\partial u_{\\mu_2 \\nu_2} \\partial u_{\\mu_3 \\nu_3}}` はそれぞれ 2 次および 3 次の弾性定数です。:red:`elastic_constants.in` 内の値は Rydberg 単位で与える必要があります。" #: ../../source/tutorial_pages/zno_qha_relax.rst:72 msgid "" "The strain-force coupling can be calculated using the `strainIFCcoupling " "`_ code." -msgstr "" +msgstr "ひずみ-力結合は `strainIFCcoupling `_ コードを使用して計算できます。" #: ../../source/tutorial_pages/zno_qha_relax.rst:74 msgid "" @@ -103,13 +103,13 @@ msgid "" "invariance on the IFCs (See Appendix C of the `original paper " "`_ for the proof), which is not " "recommended because it usually worsens the fitting error." -msgstr "" +msgstr "ひずみ-力結合がゼロである場合、すなわち分率原子座標を固定したまま有限のひずみを加えたときに原子に働く力 (force) がゼロである場合を考えます。その場合は ``RENORM_2TO1ST=0`` と設定して、対応する入力ファイルを省略できます。``RENORM_2TO1ST=1`` を使用するには、原子間力定数 (IFCs) に回転不変性を課す必要があります (証明については `original paper `_ の Appendix C を参照してください) が、これは通常フィッティング誤差を悪化させるため推奨されません。" #: ../../source/tutorial_pages/zno_qha_relax.rst:79 msgid "" "The name of the input file of the strain-force coupling must be " ":red:`strain_force.in`." -msgstr "" +msgstr "ひずみ-力結合の入力ファイルの名前は :red:`strain_force.in` でなければなりません。" #: ../../source/tutorial_pages/zno_qha_relax.rst:81 #, python-brace-format @@ -118,20 +118,20 @@ msgid "" "apply the strain :math:`u_{xx}= 0.005`, the atomic force that acts on the" " first atom is :math:`(f_x, f_y, f_z) = (0.000000, -0.034812, " "-0.022224)` [Ry/Bohr], e.t.c. ::" -msgstr "" +msgstr "このチュートリアルでは、入力ファイルの次のブロックは、ひずみ :math:`u_{xx}= 0.005` を加えると、最初の原子に働く原子に働く力が :math:`(f_x, f_y, f_z) = (0.000000, -0.034812, -0.022224)` [Ry/Bohr] となる、などを意味します。 ::" #: ../../source/tutorial_pages/zno_qha_relax.rst:92 msgid "" "The meaning of the weight ``1.0`` is similar to that in the next " "paragraph." -msgstr "" +msgstr "重み ``1.0`` の意味は次の段落のものと同様です。" #: ../../source/tutorial_pages/zno_qha_relax.rst:94 msgid "" "Note that if we use the `strainIFCcoupling " "`_ code, we can obtain a " "set of input files that follows this format." -msgstr "" +msgstr "`strainIFCcoupling `_ コードを使用すると、この形式に従った入力ファイルのセットを得られることに注意してください。" #: ../../source/tutorial_pages/zno_qha_relax.rst:96 msgid "" @@ -139,11 +139,11 @@ msgid "" "`strainIFCcoupling `_ " "code. The input files are :red:`strain_harmonic.in` and the related XML " "files." -msgstr "" +msgstr "ひずみ-調和原子間力定数結合は `strainIFCcoupling `_ コードを使用して計算できます。入力ファイルは :red:`strain_harmonic.in` と関連する XML ファイルです。" #: ../../source/tutorial_pages/zno_qha_relax.rst:99 msgid "For example, ::" -msgstr "" +msgstr "例えば、 ::" #: ../../source/tutorial_pages/zno_qha_relax.rst:104 #, python-brace-format @@ -152,7 +152,7 @@ msgid "" ":red:`ZnO442_harmonic_xx_0005.xml` is the XML file of the harmonic IFCs " "with the strain :math:`u_{xx} = 0.005`. The weight is ``1.0`` in this " "case because we use the one-sided difference to calculate" -msgstr "" +msgstr ":red:`strain_harmonic.in` 内のこの記述は、:red:`ZnO442_harmonic_xx_0005.xml` がひずみ :math:`u_{xx} = 0.005` における調和原子間力定数 (harmonic IFCs) の XML ファイルであることを意味します。この場合、片側差分を用いて計算するため、重みは ``1.0`` です" #: ../../source/tutorial_pages/zno_qha_relax.rst:107 msgid "" @@ -160,11 +160,11 @@ msgid "" "\\widetilde{\\Phi}_{\\mu\\mu'}(0\\alpha,R'\\alpha')}{\\partial u_{xx}} " "\\simeq \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - " "\\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{0.005}`." -msgstr "" +msgstr ":math:`\\frac{\\partial \\widetilde{\\Phi}_{\\mu\\mu'}(0\\alpha,R'\\alpha')}{\\partial u_{xx}} \\simeq \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - \\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{0.005}` を計算します。" #: ../../source/tutorial_pages/zno_qha_relax.rst:109 msgid "If you use the central difference method" -msgstr "" +msgstr "中心差分法を使用する場合は" #: ../../source/tutorial_pages/zno_qha_relax.rst:111 msgid "" @@ -172,7 +172,7 @@ msgid "" "\\widetilde{\\Phi}_{\\mu\\mu'}(0\\alpha,R'\\alpha')}{\\partial u_{xx}} " "\\simeq \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - " "\\widetilde{\\Phi}(u_{xx} = -0.005)}{0.005\\times2}`" -msgstr "" +msgstr ":math:`\\frac{\\partial \\widetilde{\\Phi}_{\\mu\\mu'}(0\\alpha,R'\\alpha')}{\\partial u_{xx}} \\simeq \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - \\widetilde{\\Phi}(u_{xx} = -0.005)}{0.005\\times2}`" #: ../../source/tutorial_pages/zno_qha_relax.rst:113 msgid "" @@ -180,46 +180,46 @@ msgid "" "\\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{0.005} + 0.5\\times " "\\frac{\\widetilde{\\Phi}(u_{xx} = -0.005) - \\widetilde{\\Phi}(u_{\\mu " "\\nu} = 0.0)}{-0.005}`," -msgstr "" +msgstr ":math:`= 0.5\\times \\frac{\\widetilde{\\Phi}(u_{xx} = 0.005) - \\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{0.005} + 0.5\\times \\frac{\\widetilde{\\Phi}(u_{xx} = -0.005) - \\widetilde{\\Phi}(u_{\\mu \\nu} = 0.0)}{-0.005}`," #: ../../source/tutorial_pages/zno_qha_relax.rst:115 msgid "the corresponding :red:`strain_harmonic.in` would be like ::" -msgstr "" +msgstr "対応する :red:`strain_harmonic.in` は次のようになります。 ::" #: ../../source/tutorial_pages/zno_qha_relax.rst:121 msgid "" "with respective weights of ``0.5`` " "(:red:`ZnO442_harmonic_xx_minus_0005.xml` is not provided in this " "tutorial)." -msgstr "" +msgstr "それぞれの重みは ``0.5`` です (:red:`ZnO442_harmonic_xx_minus_0005.xml` はこのチュートリアルでは提供されていません)。" #: ../../source/tutorial_pages/zno_qha_relax.rst:123 msgid "For the off-diagonal strain, ::" -msgstr "" +msgstr "非対角のひずみについては、 ::" #: ../../source/tutorial_pages/zno_qha_relax.rst:128 #, python-brace-format msgid "" "means that :red:`ZnO442_harmonic_yz_00025.xml` is the set of harmonic " "IFCs with :math:`u_{yz} = u_{zy} = 0.005/2 = 0.0025`." -msgstr "" +msgstr "これは、:red:`ZnO442_harmonic_yz_00025.xml` が :math:`u_{yz} = u_{zy} = 0.005/2 = 0.0025` における調和原子間力定数のセットであることを意味します。" #: ../../source/tutorial_pages/zno_qha_relax.rst:130 msgid "" "Note that if you use the `strainIFCcoupling " "`_ code, you can obtain a " "set of input files that follows this format." -msgstr "" +msgstr "`strainIFCcoupling `_ コードを使用すると、この形式に従った入力ファイルのセットを得られることに注意してください。" #: ../../source/tutorial_pages/zno_qha_relax.rst:136 msgid "3. Prepare the input file." -msgstr "" +msgstr "3. 入力ファイルを準備する。" #: ../../source/tutorial_pages/zno_qha_relax.rst:138 msgid "" "The input file for the :red:`anphon` calculation is " ":red:`ZnO_qha_thermo.in`." -msgstr "" +msgstr ":red:`anphon` 計算用の入力ファイルは :red:`ZnO_qha_thermo.in` です。" #: ../../source/tutorial_pages/zno_qha_relax.rst:142 #, python-brace-format @@ -230,31 +230,31 @@ msgid "" "small enough if you want to calculate the thermal expansion coefficient " ":math:`\\alpha(T) = \\frac{1}{V}\\frac{\\partial V}{\\partial T}` by " "finite-difference method with a small temperature difference." -msgstr "" +msgstr "計算コストを節約するために ``KMESH_QHA = 4 4 2`` と設定します。また、小さな温度差を用いた差分法によって熱膨張係数 :math:`\\alpha(T) = \\frac{1}{V}\\frac{\\partial V}{\\partial T}` を計算したい場合は、構造最適化の収束しきい値 (``COORD_CONV_TOL = 1.0e-5`` および ``CELL_CONV_TOL = 1.0e-5``) は十分小さくない可能性があります。" #: ../../source/tutorial_pages/zno_qha_relax.rst:148 msgid "" "These parameters should be chosen carefully to obtain accurate " "calculation results." -msgstr "" +msgstr "正確な計算結果を得るには、これらのパラメータを慎重に選択する必要があります。" #: ../../source/tutorial_pages/zno_qha_relax.rst:150 msgid "Run the calculation with" -msgstr "" +msgstr "次のコマンドで計算を実行します" #: ../../source/tutorial_pages/zno_qha_relax.rst:160 msgid "4. Analyze the calculation results." -msgstr "" +msgstr "4. 計算結果を解析する。" #: ../../source/tutorial_pages/zno_qha_relax.rst:162 msgid "" "We can plot the :math:`T`-dependence of the thermal strain, which is " "written in :red:`ZnO_qha.umn_tensor`, with" -msgstr "" +msgstr ":red:`ZnO_qha.umn_tensor` に書き出される熱ひずみの :math:`T` 依存性は、次のコマンドでプロットできます" #: ../../source/tutorial_pages/zno_qha_relax.rst:168 msgid "to obtain the following figure." -msgstr "" +msgstr "すると次の図が得られます。" #: ../../source/tutorial_pages/zno_qha_relax.rst:170 msgid "" @@ -262,7 +262,7 @@ msgid "" "and it turns positive at high temperatures. The pace of expansion of the " ":math:`a`-axis is faster than that of the :math:`c`-axis, which agrees " "with the result in `the paper `_." -msgstr "" +msgstr "熱膨張が低温では負であり、高温では正に転じることがわかります。:math:`a` 軸の膨張の速さは :math:`c` 軸のものより速く、これは `the paper `_ の結果と一致します。" #: ../../source/tutorial_pages/zno_qha_relax.rst:177 #, python-brace-format @@ -272,7 +272,7 @@ msgid "" "c(T)/c(T=0)-1.0`, where :math:`a(T)` and :math:`c(T)` are the " ":math:`T`-dependent lengths of the :math:`a` and :math:`c`-axis " "respectively." -msgstr "" +msgstr "ZnO の熱ひずみの温度依存性。このウルツ鉱型の場合、:math:`u_{xx} = u_{yy} = a(T)/a(T=0)-1.0`、:math:`u_{zz} = c(T)/c(T=0)-1.0` であり、ここで :math:`a(T)` と :math:`c(T)` はそれぞれ :math:`a` 軸と :math:`c` 軸の :math:`T` 依存の長さです。" #: ../../source/tutorial_pages/zno_qha_relax.rst:179 msgid "" @@ -280,7 +280,7 @@ msgid "" "(volumetric ZSISA) are approximate optimization schemes often used in QHA" " calculations. The definition and the accuracy of these methods are " "discussed in `our original paper `_." -msgstr "" +msgstr "ZSISA (zero static internal stress approximation) と v-ZSISA (volumetric ZSISA) は、QHA 計算でよく用いられる近似的な最適化手法です。これらの手法の定義と精度は `our original paper `_ で議論されています。" #: ../../source/tutorial_pages/zno_qha_relax.rst:183 msgid "" @@ -290,20 +290,20 @@ msgid "" "underestimates the anisotropy of the thermal expansion, while it gives a " "good estimation of the :math:`T`-dependence of the volume of the unit " "cell, which is consistent with the general theorem shown in the paper." -msgstr "" +msgstr "ZSISA および v-ZSISA の計算は、``&qha`` フィールド内の ``QHA_SCHEME`` タグを変更することで実行できます。ZSISA は単位胞の形状の :math:`T` 依存性を正確に再現することがわかります。v-ZSISA は熱膨張の異方性を過小評価しますが、単位胞の体積の :math:`T` 依存性については良好な推定を与えており、これは論文で示された一般定理と整合しています。" #: ../../source/tutorial_pages/zno_qha_relax.rst:188 msgid "" "We can also calculate the :math:`T`-induced change of the electric " "polarization by" -msgstr "" +msgstr "電気分極の :math:`T` による変化も、次式で計算できます" #: ../../source/tutorial_pages/zno_qha_relax.rst:190 msgid "" ":math:`P_{\\mu}(T) - P_{\\mu}(T=0) =\\frac{1}{V_{cell}} \\sum_{\\alpha " "\\nu} Z^*_{\\alpha \\mu \\nu} u^{(0)}_{\\alpha \\nu}+\\sum_{\\mu_1 " "\\nu_1}d_{\\mu, \\mu_1 \\nu_1} u_{\\mu_1 \\nu_1},`" -msgstr "" +msgstr ":math:`P_{\\mu}(T) - P_{\\mu}(T=0) =\\frac{1}{V_{cell}} \\sum_{\\alpha \\nu} Z^*_{\\alpha \\mu \\nu} u^{(0)}_{\\alpha \\nu}+\\sum_{\\mu_1 \\nu_1}d_{\\mu, \\mu_1 \\nu_1} u_{\\mu_1 \\nu_1},`" #: ../../source/tutorial_pages/zno_qha_relax.rst:192 #, python-brace-format @@ -314,5 +314,4 @@ msgid "" ":math:`T`-dependent atomic displacements :math:`u^{(0)}_{\\alpha \\nu}` " "and the strain tensor :math:`u_{\\mu_1 \\nu_1}` are written in " ":red:`ZnO_qha.atom_disp` and :red:`ZnO_qha.umn_tensor` respectively." -msgstr "" - +msgstr "ここで :math:`Z^*_{\\alpha \\mu \\nu}` はボルン有効電荷 (Born effective charges)、:math:`d_{\\mu, \\mu_1 \\nu_1}` は圧電テンソル (piezoelectric tensors) であり、参照構造において DFPT を用いて計算できます。:math:`T` 依存の原子変位 (atomic displacements) :math:`u^{(0)}_{\\alpha \\nu}` とひずみテンソル :math:`u_{\\mu_1 \\nu_1}` は、それぞれ :red:`ZnO_qha.atom_disp` と :red:`ZnO_qha.umn_tensor` に書き出されます。"