mirror of https://github.com/triqs/dft_tools
updating doc
This commit is contained in:
Olivier Parcollet
parent
640941c326
commit
de15cf5267
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@ -3,7 +3,7 @@ list(APPEND CMAKE_MODULE_PATH ${TRIQS_PATH}/share/triqs/cmake)
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# start configuration
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cmake_minimum_required(VERSION 2.8)
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project(ctseg CXX Fortran)
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project(dft_tools CXX Fortran)
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set(CMAKE_BUILD_TYPE Release)
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enable_testing()
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@ -6,7 +6,7 @@ file(GLOB_RECURSE doc_sources *.rst)
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# create documentation target
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set(sphinx_top ${CMAKE_CURRENT_BINARY_DIR}/html/index.html)
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add_custom_command(OUTPUT ${sphinx_top} DEPENDS ${doc_sources} py_copy
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add_custom_command(OUTPUT ${sphinx_top} DEPENDS ${doc_sources} py_copy triqs_DFT
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COMMAND ${CMAKE_BINARY_DIR}/build_pytriqs ${TRIQS_SPHINXBUILD_EXECUTABLE} -c . -b html ${CMAKE_CURRENT_SOURCE_DIR} html)
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add_custom_target(doc_sphinx ALL DEPENDS ${sphinx_top})
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@ -17,7 +17,7 @@ install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/html/ COMPONENT documentation DEST
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PATTERN "*.png"
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PATTERN "*.js"
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PATTERN "_*"
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PATTERN "*.png"
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PATTERN "*.jpg"
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PATTERN "*.gif"
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PATTERN "*.xsl"
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PATTERN "*.css"
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@ -0,0 +1,40 @@
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License
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=======
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Wien2TRIQS is published under the `GNU General Public License, version 3
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<http://www.gnu.org/licenses/gpl.html>`_.
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Authors & Quotation
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=======================
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The developement of an interface between the Wien2k electronic structure
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package and TRIQS has been motivated by a scientific collaboration between the
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research groups of Antoine Georges, Silke Biermann (Ecole Polytechnique),
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Olivier Parcollet (CEA Saclay). A first step has been the definition of the
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framework and the construction of the projective Wannier functions as input for
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the DMFT calculations [#wien2k1]_. This has been followed by the introduction
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of full charge self-consistency [#wien2k2]_, necessary for total energy
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calculations.
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**Developers**: M. Aichhorn, L. Pourovskii, V. Vildosola, C. Martins
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**Related papers**:
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.. [#wien2k1] `M. Aichhorn, L. Pourovskii, V. Vildosola, M. Ferrero, O. Parcollet, T. Miyake, A. Georges, and S. Biermann, Phys. Rev. B 80, 085101 (2009) <http://link.aps.org/doi/10.1103/PhysRevB.80.085101>`_ (:download:`bibtex file <wien2k1.bib>`)
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.. [#wien2k2] `M. Aichhorn, L. Pourovskii, and A. Georges, Phys. Rev. B 84, 054529 (2011) <http://link.aps.org/doi/10.1103/PhysRevB.84.054529>`_ (:download:`bibtex file <wien2k2.bib>`)
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This application is a part of our scientific work and we would appreciate if
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projects using it will include a citation to the following relevant papers. In
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order to help you, we provide a BibTeX entry for each paper.
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If you find the application useful, giving proper reference and citation is
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indeed a simple way to help convincing funding sources that such projects are
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useful for our community and should be supported.
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Disclaimer
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==========
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The program is provided as is, i.e. WITHOUT ANY WARRANTY of any kind, as
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stated in the license. In particular, its authors and contributors will take
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no responsability for any possible bugs or any improper use of these programs,
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including those resulting in incorrect scientific publications.
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249
doc/conf.py.in
249
doc/conf.py.in
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@ -1,242 +1,37 @@
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# -*- coding: utf-8 -*-
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#
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# TRIQS documentation build configuration file, created by
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# sphinx-quickstart on Tue Jul 23 15:29:36 2013.
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#
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# This file is execfile()d with the current directory set to its containing dir.
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#
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# Note that not all possible configuration values are present in this
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# autogenerated file.
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#
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# All configuration values have a default; values that are commented out
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# serve to show the default.
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# TRIQS documentation build configuration file
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import sys, os
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extensions = ['sphinx.ext.autodoc',
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'sphinx.ext.mathjax',
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'sphinx.ext.intersphinx',
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'matplotlib.sphinxext.plot_directive']
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# If extensions (or modules to document with autodoc) are in another directory,
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# add these directories to sys.path here. If the directory is relative to the
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# documentation root, use os.path.abspath to make it absolute, like shown here.
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#sys.path.insert(0, os.path.abspath('.'))
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# -- General configuration -----------------------------------------------------
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# If your documentation needs a minimal Sphinx version, state it here.
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#needs_sphinx = '1.0'
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# Add any Sphinx extension module names here, as strings. They can be extensions
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# coming with Sphinx (named 'sphinx.ext.*') or your custom ones.
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extensions = ['sphinx.ext.autodoc', 'sphinx.ext.doctest', 'sphinx.ext.pngmath', 'sphinx.ext.mathjax', 'matplotlib.sphinxext.plot_directive']
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# Add any paths that contain templates here, relative to this directory.
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#templates_path = ['_templates']
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# The suffix of source filenames.
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source_suffix = '.rst'
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# The encoding of source files.
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#source_encoding = 'utf-8-sig'
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# The master toctree document.
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master_doc = 'index'
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# General information about the project.
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project = u'TRIQS interface to Wien2k'
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copyright = u'2013, M. Aichhorn, L. Pourovskii, V. Vildosola, C. Martins'
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# The version info for the project you're documenting, acts as replacement for
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# |version| and |release|, also used in various other places throughout the
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# built documents.
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#
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# The short X.Y version.
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copyright = u'2011-2013, M. Aichhorn, L. Pourovskii, V. Vildosola, C. Martins'
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version = '1.0'
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# The full version, including alpha/beta/rc tags.
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release = '1.0.0'
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# The language for content autogenerated by Sphinx. Refer to documentation
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# for a list of supported languages.
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#language = None
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mathjax_path = "@TRIQS_MATHJAX_PATH@/MathJax.js?config=default"
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# There are two options for replacing |today|: either, you set today to some
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# non-false value, then it is used:
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#today = ''
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# Else, today_fmt is used as the format for a strftime call.
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#today_fmt = '%B %d, %Y'
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# List of patterns, relative to source directory, that match files and
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# directories to ignore when looking for source files.
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exclude_patterns = []
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# The reST default role (used for this markup: `text`) to use for all documents.
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#default_role = None
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# If true, '()' will be appended to :func: etc. cross-reference text.
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#add_function_parentheses = True
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# If true, the current module name will be prepended to all description
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# unit titles (such as .. function::).
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#add_module_names = True
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# If true, sectionauthor and moduleauthor directives will be shown in the
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# output. They are ignored by default.
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#show_authors = False
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# The name of the Pygments (syntax highlighting) style to use.
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pygments_style = 'sphinx'
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# A list of ignored prefixes for module index sorting.
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#modindex_common_prefix = []
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# -- Options for HTML output ---------------------------------------------------
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# The theme to use for HTML and HTML Help pages. See the documentation for
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# a list of builtin themes.
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html_theme = 'agogo'
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# Theme options are theme-specific and customize the look and feel of a theme
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# further. For a list of options available for each theme, see the
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# documentation.
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#html_theme_options = {}
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# Add any paths that contain custom themes here, relative to this directory.
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html_theme = 'triqs'
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html_theme_path = ['@TRIQS_THEMES_PATH@']
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html_show_sphinx = False
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html_context = {'header_title': 'Wien2TRIQS',
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'header_subtitle': 'Connecting <a class="triqs" style="font-size: 12px" href="http://ipht.cea.fr/triqs">TRIQS</a> to the Wien2k package',
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'header_links': [['Install', 'install'],
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['Documentation', 'documentation'],
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['Issues', 'issues'],
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['About Wien2TRIQS', 'about']]}
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# The name for this set of Sphinx documents. If None, it defaults to
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# "<project> v<release> documentation".
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#html_title = None
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templates_path = ['@TRIQS_THEMES_PATH@/../export/_templates']
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html_sidebars = {'index': ['sideb_appli.html', 'searchbox.html']}
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html_static_path = ['@TRIQS_THEMES_PATH@/../export/_static']
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# A shorter title for the navigation bar. Default is the same as html_title.
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#html_short_title = None
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htmlhelp_basename = 'TRIQSDftToolsdoc'
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# The name of an image file (relative to this directory) to place at the top
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# of the sidebar.
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#html_logo = None
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# The name of an image file (within the static path) to use as favicon of the
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# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32
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# pixels large.
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#html_favicon = None
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# Add any paths that contain custom static files (such as style sheets) here,
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# relative to this directory. They are copied after the builtin static files,
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# so a file named "default.css" will overwrite the builtin "default.css".
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#html_static_path = ['_static']
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# If not '', a 'Last updated on:' timestamp is inserted at every page bottom,
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# using the given strftime format.
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#html_last_updated_fmt = '%b %d, %Y'
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# If true, SmartyPants will be used to convert quotes and dashes to
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# typographically correct entities.
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#html_use_smartypants = True
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# Custom sidebar templates, maps document names to template names.
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#html_sidebars = {}
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# Additional templates that should be rendered to pages, maps page names to
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# template names.
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#html_additional_pages = {}
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# If false, no module index is generated.
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#html_domain_indices = True
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# If false, no index is generated.
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#html_use_index = True
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# If true, the index is split into individual pages for each letter.
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#html_split_index = False
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# If true, links to the reST sources are added to the pages.
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#html_show_sourcelink = True
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# If true, "Created using Sphinx" is shown in the HTML footer. Default is True.
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#html_show_sphinx = True
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# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True.
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#html_show_copyright = True
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# If true, an OpenSearch description file will be output, and all pages will
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# contain a <link> tag referring to it. The value of this option must be the
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# base URL from which the finished HTML is served.
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#html_use_opensearch = ''
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# This is the file name suffix for HTML files (e.g. ".xhtml").
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#html_file_suffix = None
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# Output file base name for HTML help builder.
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htmlhelp_basename = 'TRIQSdoc'
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# -- Options for LaTeX output --------------------------------------------------
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latex_elements = {
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# The paper size ('letterpaper' or 'a4paper').
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#'papersize': 'letterpaper',
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# The font size ('10pt', '11pt' or '12pt').
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#'pointsize': '10pt',
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# Additional stuff for the LaTeX preamble.
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#'preamble': '',
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}
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# Grouping the document tree into LaTeX files. List of tuples
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# (source start file, target name, title, author, documentclass [howto/manual]).
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latex_documents = [
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('index', 'TRIQS.tex', u'TRIQS Documentation',
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u'MF OP', 'manual'),
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]
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# The name of an image file (relative to this directory) to place at the top of
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# the title page.
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#latex_logo = None
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# For "manual" documents, if this is true, then toplevel headings are parts,
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# not chapters.
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#latex_use_parts = False
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# If true, show page references after internal links.
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#latex_show_pagerefs = False
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# If true, show URL addresses after external links.
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#latex_show_urls = False
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# Documents to append as an appendix to all manuals.
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#latex_appendices = []
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# If false, no module index is generated.
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#latex_domain_indices = True
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# -- Options for manual page output --------------------------------------------
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# One entry per manual page. List of tuples
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# (source start file, name, description, authors, manual section).
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man_pages = [
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('index', 'triqs', u'TRIQS Documentation',
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[u'MF OP'], 1)
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]
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# If true, show URL addresses after external links.
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#man_show_urls = False
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# -- Options for Texinfo output ------------------------------------------------
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# Grouping the document tree into Texinfo files. List of tuples
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# (source start file, target name, title, author,
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# dir menu entry, description, category)
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texinfo_documents = [
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('index', 'TRIQS', u'TRIQS Documentation',
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u'MF OP', 'TRIQS', 'One line description of project.',
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'Miscellaneous'),
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]
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# Documents to append as an appendix to all manuals.
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#texinfo_appendices = []
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# If false, no module index is generated.
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#texinfo_domain_indices = True
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# How to display URL addresses: 'footnote', 'no', or 'inline'.
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#texinfo_show_urls = 'footnote'
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intersphinx_mapping = {'python': ('http://docs.python.org/2.7', None),
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#'triqscthybmatrix': ('@TRIQS_THEMES_PATH@/../../doc/triqs',None),
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'triqslibs': ('@TRIQS_THEMES_PATH@/../../doc/triqs',None)}
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@ -0,0 +1,12 @@
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Table of contents
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=================
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.. toctree::
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:maxdepth: 2
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index
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install
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documentation
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issues
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about
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@ -0,0 +1,33 @@
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.. module:: pytriqs.applications.dft_tools
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.. _documentation:
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Documentation
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=============
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.. toctree::
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:maxdepth: 1
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interface
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LDADMFTmain
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advanced
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analysis
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selfcons
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Ce-HI
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|
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In addition to the python-related modules, TRIQS also
|
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provides the Wien2k add-on :program:`dmftproj`. It takes the
|
||||
information about the wave functions calculated by the `Wien2k package
|
||||
<http://www.wien2k.at>`_, and constructs projected Wannier functions
|
||||
that are used as localised orbitals for the DMFT calculation.
|
||||
|
||||
The program :program:`dmftproj` is written in the flavor of the
|
||||
`Wien2k package <http://www.wien2k.at>`_ without python
|
||||
support. A detailed description of the usage and options of
|
||||
:program:`dmftproj`
|
||||
can be found in :download:`this extensive tutorial <TutorialDmftproj.pdf>`. In
|
||||
addition, it contains also a description of the Wien2k scripts that
|
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are necessary to do the full charge self-consistent calculations.
|
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|
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@ -7,35 +7,10 @@
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Wien2TRIQS
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========================================================
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||||
|
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`Connecting TRIQS to the Wien2k package`
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In this section we will learn how we can connect our DMFT calculations with
|
||||
This application is aimed at DMFT calculations with
|
||||
realistic band structure calculations.
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A priori TRIQS can be connected to various realistic band structure codes.
|
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In this release, we provide the Wien2TRIQS extension module which contains an
|
||||
interface to the `Wien2k package <http://www.wien2k.at>`_.
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||||
|
||||
.. toctree::
|
||||
:maxdepth: 1
|
||||
|
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interface
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LDADMFTmain
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||||
advanced
|
||||
analysis
|
||||
selfcons
|
||||
Ce-HI
|
||||
|
||||
In addition to the python-related modules, TRIQS also
|
||||
provides the Wien2k add-on :program:`dmftproj`. It takes the
|
||||
information about the wave functions calculated by the `Wien2k package
|
||||
<http://www.wien2k.at>`_, and constructs projected Wannier functions
|
||||
that are used as localised orbitals for the DMFT calculation.
|
||||
|
||||
The program :program:`dmftproj` is written in the flavor of the
|
||||
`Wien2k package <http://www.wien2k.at>`_ without python
|
||||
support. A detailed description of the usage and options of
|
||||
:program:`dmftproj`
|
||||
can be found in :download:`this extensive tutorial <TutorialDmftproj.pdf>`. In
|
||||
addition, it contains also a description of the Wien2k scripts that
|
||||
are necessary to do the full charge self-consistent calculations.
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,52 @@
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.. highlight:: bash
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Installation
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||||
============
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||||
|
||||
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||||
Prerequisite
|
||||
-------------------
|
||||
|
||||
#. The :ref:`TRIQS <triqslibs:welcome>` toolkit (see :ref:`TRIQS installation instruction <triqslibs:installation>`).
|
||||
In the following, we will suppose that it is installed in the ``path_to_triqs`` directory.
|
||||
|
||||
#. Likely, you will also need at least one impurity solver, e.g. the The :ref:`CTHYB_matrix solver <triqscthybmatrix:welcome>`.
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||||
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||||
Installation steps
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||||
------------------
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||||
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||||
#. Download the sources of the solver from github::
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||||
|
||||
$ git clone git@github.com:TRIQS/dft_tools.git src
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||||
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||||
#. Create an empty build directory where you will compile the code::
|
||||
|
||||
$ mkdir build && cd build
|
||||
|
||||
#. In the build directory call cmake specifying where the TRIQS library is installed::
|
||||
|
||||
$ cmake -DTRIQS_PATH=path_to_triqs ../src
|
||||
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||||
#. Compile the code, run the tests and install the application::
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||||
|
||||
$ make
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||||
$ make test
|
||||
$ make install
|
||||
|
||||
Version compatibility
|
||||
---------------------
|
||||
|
||||
Be careful that the version of the TRIQS library and of the solver must be
|
||||
compatible (more information on the `TRIQS website
|
||||
<http://ipht.cea.fr/triqs/versions.html>`_). If you want to use a version of
|
||||
the solver that is not the latest one, go into the directory with the sources
|
||||
and look at all available versions::
|
||||
|
||||
$ cd src && git tag
|
||||
|
||||
Checkout the version of the code that you want::
|
||||
|
||||
$ git co 1.0.0
|
||||
|
||||
Then follow the steps 2 to 4 described above to compile the code.
|
||||
|
|
@ -0,0 +1,22 @@
|
|||
|
||||
Reporting issues
|
||||
================
|
||||
|
||||
Please report all problems and bugs directly at the github issue page
|
||||
`<https://github.com/TRIQS/dft_tools/issues>`_. In order to make it easier
|
||||
for us to solve the issue please follow these guidelines:
|
||||
|
||||
#. In all cases specify which version of the application you are using. You can
|
||||
find the version number in the file :file:`README.txt` at the root of the
|
||||
application sources.
|
||||
|
||||
#. If you have a problem during the installation, give us information about
|
||||
your operating system and the compiler you are using. Include the outputs of
|
||||
the ``cmake`` and ``make`` commands as well as the ``CMakeCache.txt`` file
|
||||
which is in the build directory. Please include these outputs in a
|
||||
`gist <http://gist.github.com/>`_ file referenced in the issue.
|
||||
|
||||
#. If you are experiencing a problem during the execution of the application, provide
|
||||
a script which allows to quickly reproduce the problem.
|
||||
|
||||
Thanks!
|
||||
Loading…
Reference in New Issue