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add init_dmftpr to cmake lists and adapt documentation

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This commit is contained in:
Alexander Hampel 2021-11-09 08:27:04 -05:00
parent 0d25d7eb15
commit b16374be5f
3 changed files with 6 additions and 0 deletions
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4
bin/CMakeLists.txt
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@ -7,3 +7,7 @@ configure_file(vasp_dmft.in vasp_dmft)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/vasp_dmft DESTINATION bin install(FILES ${CMAKE_CURRENT_BINARY_DIR}/vasp_dmft DESTINATION bin
PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE) PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
configure_file(init_dmftpr.in init_dmftpr)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/init_dmftpr DESTINATION bin
PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)

0
bin/init_dmftpr → bin/init_dmftpr.in
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2
doc/guide/conv_wien2k.rst
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@ -93,6 +93,8 @@ The third number is an optional flag to switch between different modes:
In all modes the used energy range, i.e. band range, is printed to the In all modes the used energy range, i.e. band range, is printed to the
:program:`dmftproj` output. :program:`dmftproj` output.
We also provide a simple python script `init_dmftpr` that creates the input file
interactively with user input in the shell, when executed in the wien2k run dir.
After setting up the :file:`case.indmftpr` input file, you run: After setting up the :file:`case.indmftpr` input file, you run:
`dmftproj` `dmftproj`