mirror of
https://github.com/triqs/dft_tools
synced 2024-12-26 22:33:48 +01:00
100 lines
3.4 KiB
ReStructuredText
100 lines
3.4 KiB
ReStructuredText
|
|
.. highlight:: bash
|
|
|
|
Installation
|
|
============
|
|
|
|
|
|
Prerequisites
|
|
-------------
|
|
|
|
#. The :ref:`TRIQS <triqslibs:welcome>` toolbox. 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 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
|
|
|
|
|
|
Installation steps for the use with WIEN2K version 14.2 and older
|
|
-----------------------------------------------------------------
|
|
|
|
.. warning::
|
|
The following steps are only necessary if you use a Wien2k version
|
|
14.2 and older. For newer versions (15.1 onwards), these things have
|
|
been included already in the Wien2k package. There are no
|
|
:program:`run_triqs` and :program:`runsp_triqs` scripts any more,
|
|
since their functionality has been included in the Wien2k
|
|
run scripts.
|
|
|
|
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`, and set as executables by running::
|
|
|
|
$ chmod +x run*_triqs
|
|
|
|
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, etc.), 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 :ref:`TRIQS website <triqslibs:welcome>`.
|
|
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, for instance::
|
|
|
|
$ git co 1.2
|
|
|
|
Then follow the steps 2 to 5 described above to compile the code.
|