mirror of https://github.com/QMCPACK/qmcpack.git
156 lines
4.9 KiB
CMake
156 lines
4.9 KiB
CMake
# Reference VMC run in qmc-ref "-10.495941 0.000073"
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list(APPEND DIAMOND_SCALARS "totenergy" "-10.495941 0.0065")
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list(APPEND DIAMOND_SCALARS "kinetic" "11.51198 0.078")
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list(APPEND DIAMOND_SCALARS "potential" "-22.00792 0.079")
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list(APPEND DIAMOND_SCALARS "eeenergy" "-2.68548 0.018")
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list(APPEND DIAMOND_SCALARS "ionion" "-12.77566 0.0001")
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list(APPEND DIAMOND_SCALARS "localecp" "-7.2011 0.090")
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list(APPEND DIAMOND_SCALARS "nonlocalecp" "0.65437 0.024")
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list(APPEND DIAMOND_SCALARS "samples" "16000 0.0")
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qmc_run_and_check(
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short-diamondC_1x1x1_pp-vmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp"
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qmc_short
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qmc_short.in.xml
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1
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16
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TRUE
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0
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DIAMOND_SCALARS # VMC
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)
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qmc_run_and_check(
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short-diamondC_1x1x1_pp-vmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-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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list(APPEND LONG_DIAMOND_SCALARS "totenergy" "-10.495941 0.0017")
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list(APPEND LONG_DIAMOND_SCALARS "samples" "160000 0.0")
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qmc_run_and_check(
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long-diamondC_1x1x1_pp-vmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp"
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qmc_long
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qmc_long.in.xml
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1
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16
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TRUE
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0
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LONG_DIAMOND_SCALARS # VMC
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)
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qmc_run_and_check(
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long-diamondC_1x1x1_pp-vmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-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 "-10.532497 0.000470"
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list(APPEND LONG_DIAMOND_DMC_SCALARS "totenergy" "-10.532497 0.006127")
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qmc_run_and_check(
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long-diamondC_1x1x1_pp-dmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp"
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qmc_long_vmc_dmc
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qmc_long_vmc_dmc.in.xml
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1
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16
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TRUE
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1
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LONG_DIAMOND_DMC_SCALARS # DMC
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)
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qmc_run_and_check(
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long-diamondC_1x1x1_pp-dmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-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" "-10.26910069 0.000222")
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list(APPEND DET_DIAMOND_SCALARS "kinetic" "10.15426733 0.000221")
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list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42328009 0.000005")
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list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.329163913 0.000003")
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list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77567012 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "localecp" "-6.762353003 0.000007")
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list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44390473 0.000001")
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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" "-10.26894006 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "kinetic" "10.15433651 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "potential" "-20.42327657 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "eeenergy" "-1.32916126 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "ionion" "-12.77566743 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "localecp" "-6.76235283 0.000001")
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list(APPEND DET_DIAMOND_SCALARS "nonlocalecp" "0.44390498 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_1x1x1_pp-vmc_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-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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if(QMC_MIXED_PRECISION)
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "totenergy" "-10.82674512 0.000222")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "kinetic" "12.23702380 0.000221")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "potential" "-23.06376891 0.000015")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "eeenergy" "-3.00267948 0.000003")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "ionion" "-12.77567012 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "localecp" "-7.99462588 0.00002")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "nonlocalecp" "0.70920650 0.00001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "samples" "9 0.0")
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else()
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "totenergy" "-10.82674404 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "kinetic" "12.23702514 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "potential" "-23.06376918 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "eeenergy" "-3.00267968 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "ionion" "-12.77566743 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "localecp" "-7.99462875 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "nonlocalecp" "0.70920645 0.000001")
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list(APPEND DET_DIAMOND_VMCBATCH_SCALARS "samples" "9 0.0")
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endif()
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qmc_run_and_check(
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deterministic-diamondC_1x1x1_pp-vmcbatch_gaussian_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-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_VMCBATCH_SCALARS # VMC
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)
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