mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 19:23:45 +01:00
Work on doc
- remove empty parts, start to clean the tour. - added export of _template and _static to reuse in appli doc. - clean tutorial part. rm cookbook.
This commit is contained in:
Olivier Parcollet
parent
59dbacedb6
commit
3305185bee
@ -106,12 +106,15 @@ install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/html/ COMPONENT documentation DEST
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PATTERN "*.py"
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PATTERN "*.txt"
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PATTERN "*.bib"
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PATTERN "*.inv"
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PATTERN ".svn" EXCLUDE
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PATTERN "CVS" EXCLUDE
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)
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install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/themes/agogo DESTINATION share/triqs/themes)
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install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/themes/triqs DESTINATION share/triqs/themes)
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install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/_static DESTINATION share/triqs/export)
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install(DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/_templates DESTINATION share/triqs/export)
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# PDF documentation
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if (Build_PDF_Documentation)
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2
doc/_templates/sideb.html
vendored
2
doc/_templates/sideb.html
vendored
@ -6,9 +6,11 @@
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<img style="width: 80px; margin: 10px 0 0 5px" src='_static/logo_erc.jpg' alt="ERC"/>
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</p>
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<!--
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<h3><a href="applications.html">TRIQS applications</a></h3>
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<p>
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Some applications are supported by the TRIQS collaboration,
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<a class="reference external" href="{{ pathto("applications") }}">check them out!</a>
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</p>
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-->
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9
doc/_templates/sideb_appli.html
vendored
Normal file
9
doc/_templates/sideb_appli.html
vendored
Normal file
@ -0,0 +1,9 @@
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<p>
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<a href="http://ipht.cea.fr"> <img style="width: 80px; margin: 10px 5px 0 0" src='_static/logo_cea.png' alt="CEA"/> </a>
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<a href="http://www.cpht.polytechnique.fr"> <img style="width: 80px; margin: 10px 5px 0 5px" src='_static/logo_x.png' alt="Ecole Polytechnique"/> </a>
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<br>
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<a href="http://www.cnrs.fr"> <img style="width: 80px; margin: 10px 0 0 5px" src='_static/logo_cnrs.png' alt="CNRS"/> </a>
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<img style="width: 80px; margin: 10px 0 0 5px" src='_static/logo_erc.jpg' alt="ERC"/>
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</p>
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@ -9,24 +9,19 @@ A quick tour
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.. toctree::
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:maxdepth: 1
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overview
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tutorials/contents
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tutorials/python/introduction
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tutorials/c++/contents
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C++ libraries
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-------------
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Reference manual
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-----------------
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This is the reference manual for the Python and the C++ libraries.
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.. toctree::
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:maxdepth: 1
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reference/c++/contents
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Python modules
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--------------
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.. toctree::
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:maxdepth: 1
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:maxdepth: 2
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reference/python/contents
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reference/c++/contents
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Version compatibility
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---------------------
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@ -11,31 +11,33 @@ Welcome
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have changed too. So go look at our :ref:`changelog page <changelog>`
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to find out how to upgrade to 1.0.
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TRIQS is a scientific project providing a set of C++ and Python libraries to develop new tools
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TRIQS (**T**\oolbox for **R**\esearch on **I**\nteracting **Q**\uantum **S**\ystems)
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is a scientific project providing a set of C++ and Python libraries to develop new tools
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for the study of interacting quantum systems.
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The goal of this toolkit is to provide condensed matter physicists with
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high quality, high level, efficient and simple to use libraries in C++ and Python,
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and to promote the use of modern programming techniques and practices in our field.
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high level, efficient and simple to use libraries in C++ and Python,
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and to promote the use of modern programming techniques in our field.
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TRIQS is free software (GPL).
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TRIQS applications
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-----------------------
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Several :ref:`full-fledged applications <applications>` have been written using
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TRIQS and are also maintained by the TRIQS collaboration. They allow for example to
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Based on the TRIQS toolkit, several :ref:`full-fledged applications <applications>`
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are also maintained by the TRIQS collaboration. They allow for example to
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solve a generic quantum impurity model or to run a complete LDA+DMFT
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calculation.
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Since 2005, the TRIQS library and applications have allowed to address
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questions as diverse as:
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Elaborated in a collaboration between IPhT Saclay and Ecole Polytechnique since 2005,
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the TRIQS library and applications have allowed to address questions as diverse as:
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* Momentum-selective aspects on cuprate superconductors (with various cluster DMFT)
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* Degree of correlation in iron-based superconductors (within an LDA+DMFT approach)
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* Fermionic Mott transition and exploration of Sarma phase in cold-atoms
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C++ & Python
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Python & C++
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-----------------------------
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The libraries exist at two
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@ -7,7 +7,11 @@
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Installation
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============
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This page describes the installation of TRIQS itself. The installation of the applications based on TRIQS
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TRIQS and its applications are provided *à la carte*:
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after you have installed the TRIQS toolkit, you will be able to easily install
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various TRIQS-based applications: impurity solvers, realistic DMFT tools, ...
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This page describes the installation of the TRIQS toolkit itself. The installation of the applications
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is described in their respective documentation.
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Prerequisite
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@ -41,7 +45,7 @@ Installation steps
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$ cmake -DCMAKE_INSTALL_PREFIX=path_to_install_directory ../src
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If you omit ``CMAKE_INSTALL_PREFIX``, the default
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``path_to_install_directory`` is a subdirectory ``INSTALL_DIR`` in your build
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``path_to_install_directory`` is the subdirectory *INSTALL_DIR* in your build
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directory. More configuration options are described in the
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:ref:`cmake options <install_options>`.
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@ -1,7 +1,8 @@
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.. index:: install_on_osx_lion
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.. index:: install_osx_lion
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.. highlight:: bash
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.. _install_on_osx_lion:
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.. highlight:: bash
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Installing required libraries on Mac OS X
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=========================================
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@ -1,12 +0,0 @@
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Arrays cookbook : learn through simple examples...
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**********************************************************************************
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.. highlight:: c
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.. toctree::
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:maxdepth: 2
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:numbered:
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basic
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intermediate
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@ -1,6 +0,0 @@
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Intermediate
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===============
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.. highlight:: c
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@ -1,5 +1,5 @@
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C++ libraries
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C++
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=============
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.. toctree::
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@ -1,11 +0,0 @@
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.. _greenfunctions:
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Green's function cookbook
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==========================
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.. toctree::
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:maxdepth: 2
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real
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imaginary
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@ -1,2 +0,0 @@
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Learn more in the full referencen, see :ref:`greenfunctions`
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@ -1,20 +0,0 @@
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Create a real frequency Green function
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--------------------------------------
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.. compileblock::
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#include <triqs/arrays.hpp>
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#include <triqs/gfs/refreq.hpp>
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using triqs::gfs::make_gf;
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using triqs::gfs::refreq;
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int main() {
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double wmin=0;
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double wmax=10;
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size_t n_freq=5;
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//we want a Green function whose values are 2*2 matrices of complex numbers
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auto shape = triqs::arrays::make_shape(2,2);
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auto GF=make_gf<refreq>(wmin, wmax, n_freq, shape);
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};
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@ -4,53 +4,54 @@
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.. _util_exceptions:
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Exceptions
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=============================
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=============
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TRIQS defines special exceptions, with the following characteristics :
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* they derives from std::exceptions and have the interface
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* they derives from std::exceptions
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* their .what() contains :
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* the file and line where the exception occurred
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* an additionnal error message (see example below). The error behaves like a std::stringstream,
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one can accumulate any message
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* a complete stack strace of the C++ code at the exception point, with demangling of the function name (on gcc and clang).
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* the boost python interface catches these exceptions and report all the information , for debugging.
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So instead of having "Unknown exception in C++", you have a complete trace of the problem that occurred.
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.. warning::
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For uniformity, it is highly recommended to use these macros when developing for TRIQS.
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Example of use ::
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Example :
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#include <triqs/utility/exceptions.hpp>
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...
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if (!condition) TRIQS_RUNTIME_ERROR <<" The value of a = "<<a<<" is not in the expected range" << R;
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...
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List of available exceptions :
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.. compileblock::
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* TRIQS_RUNTIME_ERROR.
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// automatically included in e.g. arrays, gfs, any triqs library...
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#include <triqs/utility/exceptions.hpp>
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int main() {
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if (2!=3) TRIQS_RUNTIME_ERROR <<" The condition is false because "<< 2 << "!=" << 3;
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}
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This macro is simply ::
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The exception can of course be caught :
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#define TRIQS_RUNTIME_ERROR throw triqs::runtime_error()<<" Triqs runtime error at "<<__FILE__<< " : "<<__LINE__<<"\n\n Trace is :\n\n"<<triqs::utility::stack_trace()<<"\n"
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.. compileblock::
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So it can be catched with the `triqs::runtime_error` type, e.g. ::
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#include <triqs/utility/exceptions.hpp>
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try {
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...
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if (!condition) TRIQS_RUNTIME_ERROR <<" The value of a = "<<a<<" is not in the expected range" << R;
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...
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}
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catch (triqs::runtime_error const & e) {
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// automatically included in e.g. arrays, gfs, any triqs library...
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#include <triqs/utility/exceptions.hpp>
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#include <iostream>
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void f() {
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try {
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if (2!=3) TRIQS_RUNTIME_ERROR <<" The condition is false because "<< 2 << "!=" << 3;
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}
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catch (triqs::runtime_error const & e) {
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std::cout << "caught error "<< e.what()<<std::endl;
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}
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}
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}
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int main() {
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f();
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}
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@ -1,5 +1,5 @@
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Python libraries
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Python
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================
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.. toctree::
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@ -1,9 +1,10 @@
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Basic
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============
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Using arrays
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===============
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.. highlight:: c
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Declaring and printing an array
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-------------------------------
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.. compileblock::
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@ -37,19 +38,6 @@ Simple operations
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}
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Simple functions
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-------------------
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.. compileblock::
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#include <triqs/arrays.hpp>
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using triqs::arrays::array;
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int main(){
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array<double,1> A(10),B(10);
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A()=2;B()=3;
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///.....
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}
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HDF5 Archiving
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-------------------
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Archiving an array into an HDF5 file is easy:
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@ -185,35 +173,3 @@ Map and fold
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}
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Bound checking
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---------------
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By default, there is no bound checking:
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.. compileblock::
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#include <triqs/arrays.hpp>
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using triqs::arrays::array;
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int main(){
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array<double,2> A(2,2); A() = 3;
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std::cout << A(0,3) << std::endl;
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}
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|
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But one can add bound-checking by adding a preprocessor command:
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|
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.. compileblock::
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|
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#define TRIQS_ARRAYS_ENFORCE_BOUNDCHECK
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#include <triqs/arrays.hpp>
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using triqs::arrays::array;
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int main(){
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try {
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array<double,2> A(2,2); A() = 3;
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std::cout << A(0,3) << std::endl;
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}
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//catch (triqs::arrays::key_error & e) { std::cout<< e.what()<< std::endl;}
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catch (std::exception & e) { std::cout<< e.what()<< std::endl;} // or like this : triqs::arrays::key_error derives from std::exception
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}
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|
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|
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@ -1,8 +1,14 @@
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C++ libraries
|
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=================================
|
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|
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.. warning::
|
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|
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TO BE WRITTEN
|
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|
||||
.. toctree::
|
||||
:maxdepth: 1
|
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|
||||
../../reference/c++/arrays/cookbook/contents
|
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../../reference/c++/gf/cookbook/contents
|
||||
|
||||
|
||||
..
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array_tutorial
|
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|
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42
doc/tutorials/python/aim.py
Normal file
42
doc/tutorials/python/aim.py
Normal file
@ -0,0 +1,42 @@
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from pytriqs.gf.local import *
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from pytriqs.operators import *
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from pytriqs.applications.impurity_solvers.cthyb_matrix import Solver
|
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|
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D, V, U = 1.0, 0.2, 4.0
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e_f, Beta = -U/2.0, 50
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# The impurity solver
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S = Solver(Beta = Beta, # inverse temperature
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GFstruct = [ ('up',[1]), ('down',[1]) ], # Structure of the Green's function
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H_Local = U * N('up',1) * N('down',1), # Local Hamiltonian
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Quantum_Numbers = { # Quantum Numbers
|
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'Nup' : N('up',1), # (operators commuting with H_Local)
|
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'Ndown' : N('down',1) },
|
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N_Cycles = 500000, # Number of QMC cycles
|
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Length_Cycle = 200, # Length of one cycle
|
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N_Warmup_Cycles = 10000, # Warmup cycles
|
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N_Legendre_Coeffs = 50, # Number of Legendre coefficients
|
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Random_Generator_Name = 'mt19937', # Name of the random number generator
|
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Use_Segment_Picture = True, # Use the segment picture
|
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Measured_Operators = { # Operators to be averaged
|
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'Nimp' : N('up',1)+N('down',1) },
|
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Global_Moves = [ # Global move in the QMC
|
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(0.05, lambda (a,alpha,dag) : ( {'up':'down','down':'up'}[a],alpha,dag ) ) ],
|
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)
|
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|
||||
# Initialize the non-interacting Green's function S.G0
|
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for spin, g0 in S.G0 :
|
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g0 <<= inverse( iOmega_n - e_f - V**2 * Wilson(D) )
|
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|
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# Run the solver. The result will be in S.G
|
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S.Solve()
|
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|
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# Save the results in an hdf5 file (only on the master node)
|
||||
from pytriqs.archive import HDFArchive
|
||||
import pytriqs.utility.mpi as mpi
|
||||
|
||||
if mpi.is_master_node():
|
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Results = HDFArchive("solution.h5",'w')
|
||||
Results["G"] = S.G
|
||||
Results["Gl"] = S.G_Legendre
|
||||
Results["Nimp"] = S.Measured_Operators_Results['Nimp']
|
||||
6
doc/tutorials/python/aim_plot.py
Normal file
6
doc/tutorials/python/aim_plot.py
Normal file
@ -0,0 +1,6 @@
|
||||
from pytriqs.gf.local import *
|
||||
from pytriqs.archive import *
|
||||
from pytriqs.plot.mpl_interface import oplot
|
||||
|
||||
A = HDFArchive("solution.h5")
|
||||
oplot(A['G']['up'], '-o', x_window = (0,10))
|
||||
@ -1,33 +1,11 @@
|
||||
.. index:: introduction
|
||||
.. role:: red
|
||||
|
||||
Python modules
|
||||
Python
|
||||
==================================
|
||||
|
||||
TRIQS (**T**\oolbox for **R**\esearch on **I**\nteracting **Q**\uantum **S**\ystems)
|
||||
is a free software scientific project
|
||||
that aims at providing tools for the theoretical study of strongly correlated quantum systems.
|
||||
It is based on some of the codes originally developed and used at IPhT Saclay and Ecole Polytechnique since 2005
|
||||
(see :ref:`credits <collaboration>`).
|
||||
It is implemented as a `Python <http://www.python.org>`_ library, with Python, C++ and Fortran codes and contains :
|
||||
|
||||
* Various basic objects e.g. :
|
||||
|
||||
* Local Green's functions of various kinds.
|
||||
* Bravais lattices, tight-binding hoppings, local density of states, superlattices (for cluster methods)
|
||||
* Some simple *k*-sums over the Brillouin zone.
|
||||
|
||||
* Optional extension modules :
|
||||
|
||||
* Quantum impurity solvers :
|
||||
|
||||
* :ref:`Continuous-time hybridization Quantum Monte Carlo <ctqmc_hyb>`.
|
||||
* :ref:`Hubbard I <hubbardI>`.
|
||||
|
||||
* :ref:`Wien2TRIQS <Wien2k>` : an interface to the Wien2k electronic structure code for performing LDA+DMFT computations.
|
||||
|
||||
The rest of the introduction is a little demo of examples used elsewhere in the documentation.
|
||||
The goal is not to explain them here in details but to quickly show some of TRIQS's current capabilities.
|
||||
This introduction is a little tour of some aspects of TRIQS and some of its applications,
|
||||
at the Python level. The goal is not to explain here in details but to quickly show some of TRIQS's current capabilities.
|
||||
|
||||
.. toctree::
|
||||
:maxdepth: 1
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
|
||||
Recommended reading and references
|
||||
Learning Python : recommended reading and references
|
||||
----------------------------------------------------------
|
||||
|
||||
* A good set of lectures is the `Scipy lecture notes <http://scipy-lectures.github.com/>`_.
|
||||
|
||||
48
doc/tutorials/python/single_site_bethe.py
Normal file
48
doc/tutorials/python/single_site_bethe.py
Normal file
@ -0,0 +1,48 @@
|
||||
from pytriqs.gf.local import *
|
||||
from pytriqs.archive import *
|
||||
import pytriqs.utility.mpi as mpi
|
||||
|
||||
# Set up a few parameters
|
||||
Half_Bandwidth = 1.0
|
||||
U = 2.5
|
||||
Chemical_Potential = U/2.0
|
||||
Beta = 100
|
||||
N_loops = 5
|
||||
|
||||
# Construct a CTQMC solver
|
||||
from pytriqs.applications.impurity_solvers.operators import * # imports the class manipulating C, C_dagger and N = C_dagger C
|
||||
from pytriqs.applications.impurity_solvers.cthyb_matrix import Solver # imports the solver class
|
||||
S = Solver(Beta = Beta, # inverse temperature
|
||||
GFstruct = [ ('up',[1]), ('down',[1]) ], # Structure of the Green function
|
||||
H_Local = U * N('up',1) * N('down',1), # Local Hamiltonian
|
||||
Quantum_Numbers = { 'Nup' : N('up',1), 'Ndown' : N('down',1) }, # Quantum Numbers (operators commuting with H_Local)
|
||||
N_Cycles = 5000, # Number of QMC cycles
|
||||
Length_Cycle = 200, # Length of a cycle
|
||||
N_Warmup_Cycles = 1000, # How many warmup cycles
|
||||
N_Legendre_Coeffs = 30, # Use 30 Legendre coefficients to represent G(tau)
|
||||
Random_Generator_Name = "mt19937", # Use the Mersenne Twister 19937 random generator
|
||||
Use_Segment_Picture = True) # Here we can use the segment picture
|
||||
|
||||
# Initalize the Green's function to a semi circular
|
||||
S.G <<= SemiCircular(Half_Bandwidth)
|
||||
|
||||
# Now do the DMFT loop
|
||||
for IterationNumber in range(N_loops):
|
||||
|
||||
# Compute S.G0 with the self-consistency condition while imposing paramagnetism
|
||||
g = 0.5 * ( S.G['up'] + S.G['down'] )
|
||||
for name, g0block in S.G0:
|
||||
g0block <<= inverse( iOmega_n + Chemical_Potential - (Half_Bandwidth/2.0)**2 * g )
|
||||
|
||||
# Run the solver
|
||||
S.Solve()
|
||||
|
||||
# Some intermediate saves
|
||||
if mpi.is_master_node():
|
||||
R = HDFArchive("single_site_bethe.h5")
|
||||
R["G-%s"%IterationNumber] = S.G
|
||||
del R
|
||||
|
||||
# Here we would usually write some convergence test
|
||||
# if Converged : break
|
||||
|
||||
@ -21,6 +21,6 @@ Finally, the obtained bath and impurity densities of states are plotted using th
|
||||
:include-source:
|
||||
:scale: 70
|
||||
|
||||
You will find more information on the local Green's function implementation in TRIQS in :ref:`the corresponding chapter of the manual <green>`
|
||||
You will find more information on the local Green's function implementation in TRIQS in :doc:`the corresponding chapter of the manual <../../reference/python/green/green>`
|
||||
|
||||
|
||||
|
||||
@ -9,12 +9,12 @@ neighbour hopping using the ``BravaisLattice`` class of TRIQS, compute its
|
||||
density of states (DOS) and then plot it by using again the ``oplot`` function.
|
||||
|
||||
|
||||
.. literalinclude:: ../lattice/ex1.py
|
||||
.. literalinclude:: ../../reference/python/lattice/ex1.py
|
||||
:lines: 1-34
|
||||
|
||||
.. image:: ../lattice/ex1.png
|
||||
.. image:: ../../reference/python/lattice/ex1.png
|
||||
:width: 700
|
||||
:align: center
|
||||
|
||||
More information on the lattice tools implemeted in TRIQS can be :ref:`found here <lattice>`
|
||||
More information on the lattice tools implemeted in TRIQS can be :doc:`found here <../../reference/python/lattice/lattice>`
|
||||
|
||||
|
||||
@ -3,6 +3,8 @@
|
||||
Tour 3: Solving a quantum impurity model with QMC
|
||||
----------------------------------------------------------
|
||||
|
||||
`[Requires TRIQS and the application cthyb_matrix]`
|
||||
|
||||
Free electrons are nice, but the `I` in TRIQS means `interacting`.
|
||||
So let us solve a simple one-band Anderson impurity model
|
||||
|
||||
@ -25,14 +27,14 @@ We solve this model using the hybridization expansion Continuous Time Quantum Mo
|
||||
proposed by `P. Werner et al. <http://link.aps.org/doi/10.1103/PhysRevLett.97.076405>`_
|
||||
|
||||
To this end we first initialize the ``Solver`` class of the TRIQS CT-Hyb implementaion
|
||||
``pytriqs.applications.impurity_solvers.ctqmc_hyb``.
|
||||
``pytriqs.applications.impurity_solvers.cthyb_matrix``.
|
||||
Then, after having constructed the non-interacting Green's function :math:`G^{-1}_{0,\sigma}`,
|
||||
we launch the CT-Hyb calculations by calling the ``Solve`` method of the ``Solver`` class.
|
||||
we launch the impurity solver calculations by calling the ``Solve`` method.
|
||||
Finally, the resulting interacting Green's function as well as average impurity occupancy
|
||||
is stored in the :ref:`HDF5 format<hdf5_base>`.
|
||||
|
||||
|
||||
.. literalinclude:: ../solvers/aim.py
|
||||
.. literalinclude:: ./aim.py
|
||||
|
||||
The result can be then read from the ``HDF5`` file and plotted using the ``oplot`` function:
|
||||
|
||||
@ -43,5 +45,5 @@ The result can be then read from the ``HDF5`` file and plotted using the ``oplot
|
||||
:align: center
|
||||
|
||||
|
||||
We go through this example in more details in the tutorial :ref:`Anderson impurity model <aim>`
|
||||
We go through this example in more details in the documentation of the cthyb_matrix application.
|
||||
|
||||
|
||||
@ -2,6 +2,9 @@
|
||||
Tour 4: Dynamical Mean Field Theory on a Bethe lattice
|
||||
------------------------------------------------------
|
||||
|
||||
`Requires TRIQS and the application cthyb_matrix`
|
||||
|
||||
|
||||
In the case of Bethe lattice the dynamical mean-field theory (DMFT) self-consistency condition takes a particularly simple form
|
||||
|
||||
.. math::
|
||||
@ -15,7 +18,7 @@ the previous single-impurity example to the case of a bath with semi-circular de
|
||||
Here is a complete program doing this plain vanilla DMFT on a half-filled one-band Bethe lattice:
|
||||
|
||||
|
||||
.. literalinclude:: ../solvers/dmft/single_site_bethe.py
|
||||
.. literalinclude:: ./single_site_bethe.py
|
||||
|
||||
|
||||
A general introduction to DMFT calculations with TRIQS can be found :ref:`here <dmftloop>`
|
||||
|
||||
Loading…
Reference in New Issue
Block a user