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Olivier Parcollet 2013-09-01 17:56:17 +02:00 committed by Michel Ferrero
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doc/install.rst
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@ -4,19 +4,18 @@
Installation
============
Prerequisite
-------------------
------------
#. The :ref:`TRIQS <triqslibs:welcome>` toolkit (see :ref:`TRIQS installation instruction <triqslibs:installation>`).
#. 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 The :ref:`CTHYB_matrix solver <triqscthybmatrix:welcome>`.
#. Likely, you will also need at least one impurity solver, e.g. the :ref:`CTHYB_matrix solver <triqscthyb:welcome>`.
Installation steps
------------------
#. Download the sources of the solver from github::
#. Download the sources from github::
$ git clone git@github.com:TRIQS/dft_tools.git src
@ -33,14 +32,48 @@ Installation steps
$ 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 solver must be
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 solver that is not the latest one, go into the directory with the sources
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
@ -49,4 +82,4 @@ 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.
Then follow the steps 2 to 5 described above to compile the code.