mirror of
https://github.com/triqs/dft_tools
synced 2024-07-11 05:43:48 +02:00
ad8c4e75fe
Adding Elk-TRIQS interface (first iteration) This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs. The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs. List of changes: --------------- - sumk.py: added cacluation of charge density correction for elk (dm_type='elk'). - sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs. - documentation and tutorial files amended for this interface. - added python tests for the Elk converter.
20 lines
1.1 KiB
CMake
20 lines
1.1 KiB
CMake
# Copy h5 files to binary dir
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file(GLOB_RECURSE all_h5_ref_files RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.h5)
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foreach(file ${all_h5_ref_files})
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configure_file(${file} ${file} COPYONLY)
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endforeach()
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# Copy other files
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FILE(COPY SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk LaVO3-Pnma_hr.dat LaVO3-Pnma.inp LaVO3-Pnma_ef_hr.dat LaVO3-Pnma_ef.inp LaVO3-Pbnm.inp LaVO3-Pbnm_hr.dat EFERMI.OUT EIGVAL.OUT GEOMETRY.OUT KPOINTS.OUT LATTICE.OUT PROJ.OUT SYMCRYS.OUT WANPROJ_L02_S03_A0001.OUT DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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# List of all tests
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file(GLOB all_tests RELATIVE ${CMAKE_CURRENT_SOURCE_DIR} *.py)
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foreach(test ${all_tests})
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get_filename_component(test_name ${test} NAME_WE)
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get_filename_component(test_dir ${test} DIRECTORY)
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add_test(NAME Py_${test_name} COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/${test_dir}/${test_name}.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/${test_dir})
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set_property(TEST Py_${test_name} APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD})
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endforeach()
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