3
0
mirror of https://github.com/triqs/dft_tools synced 2024-10-31 19:23:45 +01:00
dft_tools/doc/install.rst
2013-09-09 17:26:59 +02:00

86 lines
3.0 KiB
ReStructuredText

.. highlight:: bash
Installation
============
Prerequisite
------------
#. The :ref:`TRIQS <triqslibs:welcome>` toolbox (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 :ref:`CTHYB_matrix solver <triqscthyb:welcome>`.
Installation steps
------------------
#. Download the sources from github::
$ git clone https://github.com/TRIQS/dft_tools.git src
#. 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
#. Compile the code, run the tests and install the application::
$ make
$ make test
$ make install
#. You need to take this last step manually since the Wien2k installation is not standard on all machines.
After the above installation several files will be installed into::
path_to_TRIQS_install_directory/share/triqs/Wien2k_SRC_files/SRC_templates
These files are:
* :file:`case.cf_f_mm2` and :file:`case.cf_p_cubic` containing matrices for
the complex->cubic transformation of the local angular basis
* :file:`case.indmftpr` is a template for the input file needed by the
:program:`dmftproj` program. This program constructs a set of localized
orbitals representing correlated states.
These files then have to be copied manually to
:file:`path_to_Wien2k/SRC_templates`, where :file:`path_to_Wien2k` is the path
to the Wien2K main directory.
When building the Wien2k extension module, the :program:`dmftproj` is
compiled and installed it into :file:`path_to_triqs/bin`.
In addition, :file:`path_to_Wien2k/SRC_templates` also contains
:program:`run_triqs` and :program:`runsp_triqs` scripts for running Wien2k+DMFT
fully self-consistent calculations. These files should be copied to
:file:`path_to_Wien2k`.
You will also need to insert manually a correct call of :file:`pytriqs` into
these scripts using an appropriate for your system MPI wrapper (mpirun,
mpprun...), if needed. Search for *pytriqs* within the scripts to locate the
appropriate place for inserting the :file:`pytriqs` call.
Finally, you will have to change the calls to :program:`python_with_DMFT` to
:program:`pytriqs` in the Wien2k :file:`path_to_Wien2k/run*` files.
Version compatibility
---------------------
Be careful that the version of the TRIQS library and of the dft tools 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 dft tools 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 5 described above to compile the code.