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https://github.com/triqs/dft_tools
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129 lines
5.4 KiB
ReStructuredText
129 lines
5.4 KiB
ReStructuredText
.. highlight:: bash
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.. _install:
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Packaged Versions of DFTTools
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=============================
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A Docker image including the latest version of DFTTools is available `here <https://hub.docker.com/r/flatironinstitute/triqs>`_. For more information, please see the page on :ref:`TRIQS Docker <triqslibs:triqs_docker>`.
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We further provide a Debian package for the Ubuntu LTS Versions 16.04 (xenial) and 18.04 (bionic), which can be installed by following the steps outlined :ref:`here <triqslibs:triqs_docker>`, and the subsequent command::
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sudo apt-get install -y triqs_dft_tools
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Compiling DFTTools from source
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==============================
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Prerequisites
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-------------
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#. The :ref:`TRIQS <triqslibs:welcome>` toolbox. In the following, we will suppose that it is installed in the ``path_to_triqs`` directory.
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#. Likely, you will also need at least one impurity solver, e.g. the :ref:`CTHYB solver <triqscthyb:welcome>`.
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Installation steps
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------------------
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#. Download the sources from github::
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$ git clone https://github.com/TRIQS/dft_tools.git src
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#. Create an empty build directory where you will compile the code::
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$ mkdir dft_tools.build && cd dft_tools.build
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#. Make sure that you have added the TRIQS and Cpp2Py installation to your environment variables::
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$ source path_to_triqs/share/triqsvarsh.sh
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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
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$ make install
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Installation steps for the use with WIEN2K version 14.2 and older
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-----------------------------------------------------------------
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.. warning::
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The following steps are only necessary if you use a Wien2k version
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14.2 and older. For newer versions (15.1 onwards), these things have
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been included already in the Wien2k package. There are no
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:program:`run_triqs` and :program:`runsp_triqs` scripts any more,
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since their functionality has been included in the Wien2k
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run scripts.
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You need to take this last step manually since the Wien2k installation is not standard on all machines.
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After the above installation several files will be installed into::
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path_to_TRIQS_install_directory/share/triqs/Wien2k_SRC_files/SRC_templates
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These files are:
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* :file:`case.cf_f_mm2` and :file:`case.cf_p_cubic` containing matrices for
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the complex->cubic transformation of the local angular basis
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* :file:`case.indmftpr` is a template for the input file needed by the
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:program:`dmftproj` program. This program constructs a set of localized
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orbitals representing correlated states.
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These files then have to be copied manually to
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:file:`path_to_Wien2k/SRC_templates`, where :file:`path_to_Wien2k` is the path
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to the Wien2K main directory.
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When building the Wien2k extension module, the :program:`dmftproj` is
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compiled and installed it into :file:`path_to_triqs/bin`.
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In addition, :file:`path_to_Wien2k/SRC_templates` also contains
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:program:`run_triqs` and :program:`runsp_triqs` scripts for running Wien2k+DMFT
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fully self-consistent calculations. These files should be copied to
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:file:`path_to_Wien2k`, and set as executables by running::
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$ chmod +x run*_triqs
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You will also need to insert manually a correct call of :file:`python` into
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these scripts using an appropriate for your system MPI wrapper (mpirun,
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mpprun, etc.), if needed.
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Finally, you will have to change the calls to :program:`python_with_DMFT` to
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your :program:`python` installation in the Wien2k :file:`path_to_Wien2k/run*` files.
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Version compatibility
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---------------------
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Be careful that the version of the TRIQS library and of the :program:`DFTTools` must be
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compatible (more information on the :ref:`TRIQS website <triqslibs:welcome>`.
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If you want to use a version of the :program:`DFTTools` that is not the latest one, go
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into the directory with the sources and look at all available versions::
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$ cd src && git tag
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Checkout the version of the code that you want, for instance::
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$ git co 1.2
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Then follow the steps 2 to 5 described above to compile the code.
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Custom CMake options
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--------------------
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Functionality of ``dft_tools`` can be tweaked using extra compile-time options passed to CMake::
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cmake -DOPTION1=value1 -DOPTION2=value2 ... ../dft_tools.src
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+---------------------------------------------------------------+-----------------------------------------------+
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| Options | Syntax |
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+===============================================================+===============================================+
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| Disable testing (not recommended) | -DBuild_Tests=OFF |
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+---------------------------------------------------------------+-----------------------------------------------+
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| Build the documentation locally | -DBuild_Documentation=ON |
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+---------------------------------------------------------------+-----------------------------------------------+
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| Check test coverage when testing | -DTEST_COVERAGE=ON |
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| (run ``make coverage`` to show the results; requires the | |
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| python ``coverage`` package) | |
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+---------------------------------------------------------------+-----------------------------------------------+
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