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28 lines
1.8 KiB
ReStructuredText
28 lines
1.8 KiB
ReStructuredText
.. index:: wien2k_inst
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.. _wien2k_inst:
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Complete the installation of Wien2TRIQS (all platforms)
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-------------------------------------------------------------
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If you choose to install the Wien2TRIQS interface to the Wien2K package for doing DMFT calculations of
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realistic systems, you need take the last steps manually since Wien2k installation is not standard on all machines.
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During TRIQS installation several files will be will be put into ::
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path_to_TRIQS_install_directory/share/triqs/Wien2k_SRC_files/SRC_templates
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Those files are::
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* :file:`case.cf_f_mm2` and :file:`case.cf_p_cubic` containing matrices for the complex->cubic transformation of the local angular basis
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* :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.
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These files then have to be copied manually to :file:`path_to_Wien2k/SRC_templates`, where :file:`path_to_Wien2k` is the path to Wien2K main directory.
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When building the Wien2k extension module, TRIQS will compile :program:`dmftproj` and install it into :file:`path_to_TRIQS_install_directory/bin`.
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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`.
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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.
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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.
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