mirror of https://github.com/QMCPACK/qmcpack.git
239 lines
8.4 KiB
CMake
239 lines
8.4 KiB
CMake
# Reference VMC run in qmc-ref "-21.70152 +/- 0.00042"
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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(
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short-diamondC_2x1x1_pp-vmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_short
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qmc_short.in.xml
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1
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16
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TRUE
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0
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DIAMOND_SCALARS # VMC
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)
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qmc_run_and_check(
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short-diamondC_2x1x1_pp-vmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_short_vmcbatch
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qmc_short_vmcbatch.in.xml
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1
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16
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TRUE
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0
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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(
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long-diamondC_2x1x1_pp-vmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_long
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qmc_long.in.xml
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1
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16
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TRUE
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0
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LONG_DIAMOND_SCALARS # VMC
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)
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qmc_run_and_check(
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long-diamondC_2x1x1_pp-vmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_long_vmcbatch
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qmc_long_vmcbatch.in.xml
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1
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16
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TRUE
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0
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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(
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long-diamondC_2x1x1_pp-dmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_long_vmc_dmc
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qmc_long_vmc_dmc.in.xml
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1
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16
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TRUE
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1
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LONG_DIAMOND_DMC_SCALARS # DMC
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)
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qmc_run_and_check(
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long-diamondC_2x1x1_pp-dmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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qmc_long_vmcbatch_dmcbatch
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qmc_long_vmcbatch_dmcbatch.in.xml
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1
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16
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TRUE
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1
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LONG_DIAMOND_DMC_SCALARS # DMC
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)
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# Deterministic test
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_DIAMOND_SCALARS "totenergy" "-22.7014044 0.000516")
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list(APPEND DET_DIAMOND_SCALARS "kinetic" "15.76862594 0.000516")
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list(APPEND DET_DIAMOND_SCALARS "potential" "-38.46978416 0.000025")
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list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-5.67930456 0.000009")
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list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55133282 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "localecp" "-12.0143307 0.000051")
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list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77523301 0.000026")
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list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
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else()
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list(APPEND DET_DIAMOND_SCALARS "totenergy" "-22.70038582 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "kinetic" "15.76939694 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "potential" "-38.46978275 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-5.67929898 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "ionion" "-25.55132719 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "localecp" "-12.01437633 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "4.77521942 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "samples" "9 0.0")
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endif()
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qmc_run_and_check(
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deterministic-diamondC_2x1x1_pp-vmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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det_qmc_short
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det_qmc_short.in.xml
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1
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1
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TRUE
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0
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DET_DIAMOND_SCALARS # VMC
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)
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qmc_run_and_check(
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deterministic-diamondC_2x1x1_pp-vmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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det_qmc_short_vmcbatch
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det_qmc_short_vmcbatch.in.xml
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1
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1
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TRUE
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0
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DET_DIAMOND_SCALARS # VMC
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)
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "totenergy" "-22.12827052 0.000516")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "kinetic" "18.72979475 0.000516")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "potential" "-40.85806527 0.000025")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "eeenergy" "-4.65173512 0.000009")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "ionion" "-25.55133196 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "localecp" "-12.55060882 0.000051")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "nonlocalecp" "1.89561077 0.000026")
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else()
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "totenergy" "-21.99495813 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "kinetic" "19.22430459 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "potential" "-41.21926271 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "eeenergy" "-5.49494388 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "ionion" "-25.55132697 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "localecp" "-12.24144877 0.000001")
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list(APPEND DET_DIAMOND-r1-t4_SCALARS "nonlocalecp" "2.06845688 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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det_qmc_short_vmcbatch_dmcbatch
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det_qmc_short_vmcbatch_dmcbatch.in.xml
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1
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4
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TRUE
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1
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DET_DIAMOND-r1-t4_SCALARS #DMC
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)
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if(QMC_MIXED_PRECISION)
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if(QMC_COMPLEX)
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "totenergy" "-22.25081832 0.000516")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "kinetic" "20.18278052 0.000516")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "potential" "-42.43359884 0.000025")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "eeenergy" "-5.10111755 0.000009")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "ionion" "-25.55133196 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "localecp" "-13.23969275 0.000051")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "nonlocalecp" "1.45854374 0.000026")
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else()
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "totenergy" "-22.33983854 0.000516")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "kinetic" "19.92033326 0.000516")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "potential" "-42.26017180 0.000025")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "eeenergy" "-5.20581315 0.000009")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "ionion" "-25.55133196 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "localecp" "-13.59594410 0.000051")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "nonlocalecp" "2.09291777 0.000026")
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endif()
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else()
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "totenergy" "-21.81265378 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "kinetic" "18.35972171 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "potential" "-40.17237549 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "eeenergy" "-5.34600801 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "ionion" "-25.55132697 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "localecp" "-11.03303042 0.000001")
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list(APPEND DET_DIAMOND-r2-t2_SCALARS "nonlocalecp" "1.75798989 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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det_qmc_short_vmcbatch_dmcbatch
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det_qmc_short_vmcbatch_dmcbatch.in.xml
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2
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2
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TRUE
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1
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DET_DIAMOND-r2-t2_SCALARS #DMC
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)
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if(QMC_MIXED_PRECISION)
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "totenergy" "-21.68782565 0.000516")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "kinetic" "17.83517172 0.000516")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "potential" "-39.52299737 0.000025")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "eeenergy" "-5.26867544 0.000009")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "ionion" "-25.55133196 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "localecp" "-10.28363113 0.000051")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "nonlocalecp" "1.58064151 0.000026")
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else()
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "totenergy" "-21.68782166 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "kinetic" "17.83517086 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "potential" "-39.52299252 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "eeenergy" "-5.26867432 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "ionion" "-25.55132697 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "localecp" "-10.28363372 0.000001")
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list(APPEND DET_DIAMOND-r2-t3_SCALARS "nonlocalecp" "1.58064248 0.000001")
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endif()
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qmc_run_and_check(
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deterministic-diamondC_2x1x1_pp-vmcbatch-dmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
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det_qmc_short_vmcbatch_dmcbatch
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det_qmc_short_vmcbatch_dmcbatch.in.xml
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2
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3
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TRUE
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1
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DET_DIAMOND-r2-t3_SCALARS #DMC
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)
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