mirror of https://github.com/QMCPACK/qmcpack.git
56 lines
2.0 KiB
CMake
56 lines
2.0 KiB
CMake
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# Reference VMC run in qmc-ref "-21.70152 +/- 0.00042"
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IF(ENABLE_SOA)
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LIST(APPEND DIAMOND_SCALARS "totenergy" "-21.70152 0.015")
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LIST(APPEND DIAMOND_SCALARS "kinetic" "20.6385 0.16 ")
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LIST(APPEND DIAMOND_SCALARS "potential" "-42.3400 0.19")
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LIST(APPEND DIAMOND_SCALARS "eeenergy" "-5.33913 0.034")
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LIST(APPEND DIAMOND_SCALARS "ionion" "-25.551326 0.0001")
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LIST(APPEND DIAMOND_SCALARS "localecp" "-13.1852 0.20")
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LIST(APPEND DIAMOND_SCALARS "nonlocalecp" "1.7356 0.05")
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LIST(APPEND DIAMOND_SCALARS "samples" "8000 0.0")
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# LIST(APPEND DIAMOND_SCALARS "flux" "0.0 0.4")
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QMC_RUN_AND_CHECK(short-diamondC_2x1x1_pp-vmc_gaussian_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_short
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qmc_short.in.xml
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1 16
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TRUE
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0 DIAMOND_SCALARS # VMC
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)
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#
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# Long tests
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#
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# Reference VMC run in qmc-ref "-21.70152 +/- 0.00042"
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LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-21.70152 0.008351")
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LIST(APPEND LONG_DIAMOND_SCALARS "samples" "32000 0.0")
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QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-vmc_gaussian_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_long
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qmc_long.in.xml
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1 16
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TRUE
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0 LONG_DIAMOND_SCALARS # VMC
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)
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# Reference DMC run in qmc-ref "-21.84712 +/- 0.00068"
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LIST(APPEND LONG_DIAMOND_DMC_SCALARS "totenergy" "-21.84712 0.009024")
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QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-dmc_gaussian_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_long_vmc_dmc
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qmc_long_vmc_dmc.in.xml
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1 16
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TRUE
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1 LONG_DIAMOND_DMC_SCALARS # DMC
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)
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ELSE()
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MESSAGE("Skipping all tests since PBC gaussians only enabled with SOA")
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ENDIF()
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