From 64e51cd7d0a7ff4fadce38777a0518b6da11c521 Mon Sep 17 00:00:00 2001 From: Olivier Parcollet Date: Sun, 1 Sep 2013 17:56:17 +0200 Subject: [PATCH] updating doc --- doc/install.rst | 49 +++++++++++++++++++++++++++++++++++++++++-------- 1 file changed, 41 insertions(+), 8 deletions(-) diff --git a/doc/install.rst b/doc/install.rst index 8bd2461f..6d1fe57b 100644 --- a/doc/install.rst +++ b/doc/install.rst @@ -4,19 +4,18 @@ Installation ============ - Prerequisite -------------------- +------------ -#. The :ref:`TRIQS ` toolkit (see :ref:`TRIQS installation instruction `). +#. The :ref:`TRIQS ` toolbox (see :ref:`TRIQS installation instruction `). 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 `. +#. Likely, you will also need at least one impurity solver, e.g. the :ref:`CTHYB_matrix solver `. 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 `_). 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.