From 91368c703632acb1fc4de0bfce540735355d5251 Mon Sep 17 00:00:00 2001 From: aichhorn Date: Tue, 11 Aug 2015 16:54:29 +0200 Subject: [PATCH] updated install page --- doc/install.rst | 75 ++++++++++++++++++++++++++----------------------- 1 file changed, 40 insertions(+), 35 deletions(-) diff --git a/doc/install.rst b/doc/install.rst index 33566611..4381fb8d 100644 --- a/doc/install.rst +++ b/doc/install.rst @@ -4,13 +4,11 @@ Installation ============ -LINKS ARE BROKEN! Prerequisites ------------- -#. 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. +#. The :ref:`TRIQS ` 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 `. @@ -35,47 +33,54 @@ Installation steps $ make test $ make install -TO BE FIXED -=========== -Installation steps for use with WIEN2K ---------------------------------------- +Installation steps for the use with WIEN2K version 14.2 and older +-------------------------------------------------------------- -#. 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:: +.. 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: + path_to_TRIQS_install_directory/share/triqs/Wien2k_SRC_files/SRC_templates - * :file:`case.cf_f_mm2` and :file:`case.cf_p_cubic` containing matrices for - the complex->cubic transformation of the local angular basis +These files are: - * :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. +* :file:`case.cf_f_mm2` and :file:`case.cf_p_cubic` containing matrices for + the complex->cubic transformation of the local angular basis - 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. +* :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. - When building the Wien2k extension module, the :program:`dmftproj` is - compiled and installed it into :file:`path_to_triqs/bin`. +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. - 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:: +When building the Wien2k extension module, the :program:`dmftproj` is +compiled and installed it into :file:`path_to_triqs/bin`. - $ chmod +x run*_triqs +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:: - 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. + $ 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. - 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 --------------------- @@ -87,8 +92,8 @@ 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:: +Checkout the version of the code that you want, for instance:: - $ git co 1.0.0 + $ git co 1.2 Then follow the steps 2 to 5 described above to compile the code.