mirror of https://github.com/QMCPACK/qmcpack.git
51 lines
1.3 KiB
CMake
51 lines
1.3 KiB
CMake
if(NOT QMC_DATA)
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message("QMC_DATA not set. NiO_afqmc tests not added.")
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elseif(NOT EXISTS ${QMC_DATA}/NiO)
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message("NiO directory under QMC_DATA does not exist. NiO_afqmc tests not added.")
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else()
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set(H5_FILE NiO_afm_fcidump.h5)
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set(H5_FULL_PATH "${QMC_DATA}/NiO/${H5_FILE}")
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if(EXISTS ${H5_FULL_PATH})
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#symlink h5 file
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maybe_symlink(${H5_FULL_PATH} ${CMAKE_CURRENT_BINARY_DIR}/${H5_FILE})
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#symlink wfn file
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maybe_symlink(${QMC_DATA}/NiO/NiO_afm_wfn.dat ${CMAKE_CURRENT_BINARY_DIR}/NiO_afm_wfn.dat)
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list(APPEND NIO_AFM_SCALARS "Eloc" "-379.2037 0.0282")
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qmc_run_and_check(
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long-NiO_afm-afqmc
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"${qmcpack_SOURCE_DIR}/tests/solids/NiO_afqmc"
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qmc_long_afm
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qmc_long_afm.in.xml
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16
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1
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TRUE
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0
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NIO_AFM_SCALARS # AFQMC
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)
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maybe_symlink(${QMC_DATA}/NiO/NiO_nm_choldump.h5 ${CMAKE_CURRENT_BINARY_DIR}/NiO_nm_choldump.h5)
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list(APPEND NIO_NM_SCALARS "Eloc" "-379.2024 0.0192")
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qmc_run_and_check(
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long-NiO_nm-afqmc
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"${qmcpack_SOURCE_DIR}/tests/solids/NiO_afqmc"
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qmc_long_nm
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qmc_long_nm.in.xml
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16
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1
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TRUE
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0
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NIO_NM_SCALARS # AFQMC
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)
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else()
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message("NiO_afqmc not added because the corresponding h5 file not found: ${H5_FULL_PATH}")
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endif()
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endif()
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