mirror of https://github.com/QMCPACK/qmcpack.git
parent
dc06dbd3d6
commit
d121b4ff15
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@ -327,15 +327,6 @@ ENDIF()
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0 # VMC
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0 # VMC
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TRUE)
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TRUE)
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QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-vmc-all_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_all
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qmc_short_vmc_all.in.xml
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1 16
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BCC_H_SCALARS
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0 # VMC
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TRUE)
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# qmc_ref_vmc_dmc series 1 -1.84143
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# qmc_ref_vmc_dmc series 1 -1.84143
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# qmc_short_vmc_dmc series 1 -1.844059 +/- 0.001850
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# qmc_short_vmc_dmc series 1 -1.844059 +/- 0.001850
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LIST(APPEND BCC_H_DMC_SCALARS "totenergy" "-1.841430 0.001850")
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LIST(APPEND BCC_H_DMC_SCALARS "totenergy" "-1.841430 0.001850")
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@ -351,6 +342,20 @@ ENDIF()
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1 # DMC
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1 # DMC
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TRUE)
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TRUE)
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IF(NOT QMC_CUDA)
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# Check VMCUpdateAllWithDrift driver using all-particle updates
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QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-vmc-all_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_all
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qmc_short_vmc_all.in.xml
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1 16
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BCC_H_SCALARS
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0 # VMC
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TRUE)
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LIST(APPEND BCC_H_RMC_SCALARS "totenergy" "-1.8420 0.0011")
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# Check DMCUpdateAllWithRejection driver using all-particle updates
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QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-dmc-all_sdj
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QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-dmc-all_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_dmc_all
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qmc_short_vmc_dmc_all
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@ -360,8 +365,6 @@ ENDIF()
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1 # DMC
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1 # DMC
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TRUE)
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TRUE)
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IF(NOT QMC_CUDA)
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LIST(APPEND BCC_H_RMC_SCALARS "totenergy" "-1.8420 0.0011")
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#check RMC on 16 cores. 1 MPI
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#check RMC on 16 cores. 1 MPI
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QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-rmc_sdj
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QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-rmc_sdj
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"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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"${CMAKE_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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