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added new test in w90_convert.py for rot_mat_type='hloc_diag'

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sobeck 2020-08-17 17:40:06 +02:00 committed by Alexander Hampel
parent 393753dc96
commit 765bb6b3cb
6 changed files with 3911 additions and 2 deletions
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2
test/python/CMakeLists.txt
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@ -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

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test/python/LaVO3-Pbnm.inp Normal file
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@ -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

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test/python/LaVO3-Pbnm_hr.dat Normal file
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11
test/python/w90_convert.py
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@ -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")

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test/python/w90_convert_hloc_diag.ref.h5 Normal file
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test/python/w90_convert.ref.h5 → test/python/w90_convert_wannier.ref.h5
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