diff --git a/test/python/CMakeLists.txt b/test/python/CMakeLists.txt index 2097f00a..369c2846 100644 --- a/test/python/CMakeLists.txt +++ b/test/python/CMakeLists.txt @@ -5,7 +5,7 @@ foreach(file ${all_h5_ref_files}) endforeach() # Copy other files -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 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +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 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) # List of all tests diff --git a/test/python/LaVO3-Pbnm.inp b/test/python/LaVO3-Pbnm.inp new file mode 100644 index 00000000..b92446d4 --- /dev/null +++ b/test/python/LaVO3-Pbnm.inp @@ -0,0 +1,7 @@ + 0 3 3 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+ 1 1 1 9 12 0.000472 0.000000 + 1 1 1 10 12 -0.001750 -0.000000 + 1 1 1 11 12 0.000691 0.000000 + 1 1 1 12 12 -0.001124 -0.000000 diff --git a/test/python/w90_convert.py b/test/python/w90_convert.py index ec4de1d8..bcd7d7d9 100644 --- a/test/python/w90_convert.py +++ b/test/python/w90_convert.py @@ -26,9 +26,18 @@ from h5 import * from triqs.utility.h5diff import h5diff import triqs.utility.mpi as mpi +# test rot_mat_type='hloc_diag' +Converter = Wannier90Converter(seedname='LaVO3-Pbnm',hdf_filename='w90_convert.out.h5', rot_mat_type='hloc_diag') + +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff("w90_convert.out.h5","w90_convert_hloc_diag.ref.h5") + +# test rot_mat_type='wannier' Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5', rot_mat_type='wannier') Converter.convert_dft_input() if mpi.is_master_node(): - h5diff("w90_convert.out.h5","w90_convert.ref.h5") + h5diff("w90_convert.out.h5","w90_convert_wannier.ref.h5") diff --git a/test/python/w90_convert_hloc_diag.ref.h5 b/test/python/w90_convert_hloc_diag.ref.h5 new file mode 100644 index 00000000..6beacdd6 Binary files /dev/null and b/test/python/w90_convert_hloc_diag.ref.h5 differ diff --git a/test/python/w90_convert.ref.h5 b/test/python/w90_convert_wannier.ref.h5 similarity index 100% rename from test/python/w90_convert.ref.h5 rename to test/python/w90_convert_wannier.ref.h5