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hongriTianqihongriTianqi
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Test: add more ut for UnitCell class (#2035)
* Test: add more ut for UnitCell class * more unit tests * fix bug * add annotations --------- Co-authored-by: root <hongriTianqi>
1 parent fd3d355 commit 47867ec

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‎source/module_cell/CMakeLists.txt‎

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@@ -26,5 +26,6 @@ endif()
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if(BUILD_TESTING)
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add_subdirectory(test)
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add_subdirectory(test_pw)
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endif()
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‎source/module_cell/test/CMakeLists.txt‎

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@@ -8,12 +8,13 @@ install(FILES bcast_atom_pseudo_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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install(FILES bcast_atom_spec_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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install(FILES parallel_kpoints_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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install(FILES klist_test_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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install(FILES unitcell_test_parallel.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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AddTest(
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TARGET cell_read_pp
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LIBS ${math_libs} base device
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SOURCES read_pp_test.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp
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../../module_io/output.cpp
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../../module_io/output.cpp
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)
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AddTest(
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../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
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)
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AddTest(
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TARGET cell_unitcell_test_setupcell
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LIBS ${math_libs} base device
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SOURCES unitcell_test_setupcell.cpp ../unitcell.cpp ../read_atoms.cpp ../read_cell_pseudopots.cpp ../atom_spec.cpp
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../atom_pseudo.cpp ../pseudo_nc.cpp ../read_pp.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
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../read_pp_vwr.cpp ../read_pp_blps.cpp ../../module_io/output.cpp
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)
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add_test(NAME cell_unitcell_test_parallel
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COMMAND ${BASH} unitcell_test_parallel.sh
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WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
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)

‎source/module_cell/test/support/Mg_gga_8au_100Ry_4s2p1d.orb‎

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---------------------------------------------------------------------------
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Element Mg
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Energy Cutoff(Ry) 100
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Radius Cutoff(a.u.) 8
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Lmax 2
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Number of Sorbital--> 4
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Number of Porbital--> 2
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Number of Dorbital--> 1
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---------------------------------------------------------------------------
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SUMMARY END

‎source/module_cell/test/support/O_gga_8au_100Ry_2s2p1d.orb‎

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---------------------------------------------------------------------------
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Element O
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Energy Cutoff(Ry) 100
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Radius Cutoff(a.u.) 8
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Lmax 2
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Number of Sorbital--> 2
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Number of Porbital--> 2
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Number of Dorbital--> 1
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---------------------------------------------------------------------------
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SUMMARY END

‎source/module_cell/test/support/STRU_MgO‎

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ATOMIC_SPECIES
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Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201 #lable name pp_file pp_type
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O 15.999 O_ONCV_PBE-1.0.upf upf201
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NUMERICAL_ORBITAL
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./support/Mg_gga_8au_100Ry_4s2p1d.orb
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./support/O_gga_8au_100Ry_2s2p1d.orb
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NUMERICAL_DESCRIPTOR
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jle.orb
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LATTICE_CONSTANT
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1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
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LATTICE_VECTORS
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4.27957 0.00000 0.00000
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0.00000 4.27957 0.00000
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0.00000 0.00000 4.27957
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ATOMIC_POSITIONS
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Direct
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Mg
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0.0
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4
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0.0 0.0 0.0 m 0 0 0
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0.0 0.5 0.5 v 0 0 0
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0.5 0.0 0.5 mag 0 0 0
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0.5 0.5 0.0 angle1 0
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O
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0.0
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4
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0.5 0.0 0.0 angle2 0
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0.5 0.5 0.5 mag 0 #we can add comments here
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0.0 0.0 0.5 0 0 0
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0.0 0.5 0.0 0 0 0

‎source/module_cell/test/support/STRU_MgO_LatName‎

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ATOMIC_SPECIES
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Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201 #lable name pp_file pp_type
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O 15.999 O_ONCV_PBE-1.0.upf upf201
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NUMERICAL_ORBITAL
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Mg_gga_8au_100Ry_4s2p1d.orb
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O_gga_8au_100Ry_2s2p1d.orb
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NUMERICAL_DESCRIPTOR
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jle.orb
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LATTICE_CONSTANT
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1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
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LATTICE_PARAMETERS
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0.5
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0.5
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0.5
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0.5
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0.5

‎source/module_cell/test/support/STRU_MgO_Warning1‎

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ATOMIC_SPECIES
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Mg 24.305 Mg_ONCV_PBE-1.0.upf #comment for test
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O 15.999 O_ONCV_PBE-1.0.upf arbitrary #arbitray pp_type for test

‎source/module_cell/test/support/STRU_MgO_Warning2‎

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ATOMIC_SPECIES
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Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201 #lable name pp_file pp_type
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O 15.999 O_ONCV_PBE-1.0.upf upf201
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NUMERICAL_ORBITAL
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Mg_gga_8au_100Ry_4s2p1d.orb
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O_gga_8au_100Ry_2s2p1d.orb
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LATTICE_CONSTANT
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-1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom

‎source/module_cell/test/support/STRU_MgO_Warning3‎

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ATOMIC_SPECIES
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Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201 #lable name pp_file pp_type
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O 15.999 O_ONCV_PBE-1.0.upf upf201
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NUMERICAL_ORBITAL
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Mg_gga_8au_100Ry_4s2p1d.orb
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O_gga_8au_100Ry_2s2p1d.orb
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LATTICE_CONSTANT
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1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
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LATTICE_PARAMETERS

‎source/module_cell/test/support/STRU_MgO_Warning4‎

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ATOMIC_SPECIES
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Mg 24.305 Mg_ONCV_PBE-1.0.upf upf201 #lable name pp_file pp_type
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O 15.999 O_ONCV_PBE-1.0.upf upf201
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NUMERICAL_ORBITAL
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Mg_gga_8au_100Ry_4s2p1d.orb
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O_gga_8au_100Ry_2s2p1d.orb
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LATTICE_CONSTANT
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1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
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LATTICE_VECTORS

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