From 765bb6b3cb3c0bfa48e09b435626415e08d77f83 Mon Sep 17 00:00:00 2001 From: sobeck Date: Mon, 17 Aug 2020 17:40:06 +0200 Subject: [PATCH] added new test in w90_convert.py for rot_mat_type='hloc_diag' --- test/python/CMakeLists.txt | 2 +- test/python/LaVO3-Pbnm.inp | 7 + test/python/LaVO3-Pbnm_hr.dat | 3893 +++++++++++++++++ test/python/w90_convert.py | 11 +- test/python/w90_convert_hloc_diag.ref.h5 | Bin 0 -> 128048 bytes ...vert.ref.h5 => w90_convert_wannier.ref.h5} | Bin 6 files changed, 3911 insertions(+), 2 deletions(-) create mode 100644 test/python/LaVO3-Pbnm.inp create mode 100644 test/python/LaVO3-Pbnm_hr.dat create mode 100644 test/python/w90_convert_hloc_diag.ref.h5 rename test/python/{w90_convert.ref.h5 => w90_convert_wannier.ref.h5} (100%) 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 2 + 8.0 + 4 + 0 0 2 3 0 0 + 1 0 2 3 0 0 + 2 0 2 3 0 0 + 3 0 2 3 0 0 diff --git a/test/python/LaVO3-Pbnm_hr.dat b/test/python/LaVO3-Pbnm_hr.dat new file mode 100644 index 00000000..bc5c75ed --- /dev/null +++ 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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 0000000000000000000000000000000000000000..6beacdd6a398097c605138f0f087dc41a5ae1205 GIT 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