mirror of https://github.com/QMCPACK/qmcpack.git
296 lines
7.7 KiB
CMake
296 lines
7.7 KiB
CMake
#
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# Short tests, about 2-3 seconds on 16 cores
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#
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list(APPEND BCC_H_SCALARS "totenergy" "-1.834032 0.0005")
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list(APPEND BCC_H_SCALARS "kinetic" "0.186673807952 0.003")
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list(APPEND BCC_H_SCALARS "potential" "-2.02070672998 0.003")
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list(APPEND BCC_H_SCALARS "eeenergy" "-0.775870180954 0.003")
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list(APPEND BCC_H_SCALARS "ionion" "-0.96289961022 0.001")
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list(APPEND BCC_H_SCALARS "samples" "960000 0.0")
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# LIST(APPEND BCC_H_SCALARS "flux" "0.0 0.03")
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short
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qmc_short.in.xml
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1
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16
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TRUE
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0
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BCC_H_SCALARS # VMC
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)
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# qmc_ref_vmc_dmc series 1 -1.841352 +/- 0.000078
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# qmc_short_vmc_dmc series 1 -1.84196 +/- 0.00073
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list(APPEND BCC_H_DMC_SCALARS "totenergy" "-1.84196 0.00073")
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list(APPEND BCC_H_DMC_SCALARS "potential" "-2.0187 0.004")
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list(APPEND BCC_H_DMC_SCALARS "kinetic" "0.1767 0.004")
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list(APPEND BCC_H_DMC_SCALARS "eeenergy" "-0.77985 0.00069")
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qmc_run_and_check(
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short-bccH_1x1x1_ae-dmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_dmc
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qmc_short_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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BCC_H_DMC_SCALARS # DMC
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)
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# Check VMCUpdateAll driver using all-particle updates
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmc-all-nodrift_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_all_nodrift
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qmc_short_vmc_all_nodrift.in.xml
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1
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16
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TRUE
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0
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BCC_H_SCALARS # VMC
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)
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# Check VMCUpdateAllWithDrift driver using all-particle updates
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmc-all_sdj
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"${qmcpack_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
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16
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TRUE
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0
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BCC_H_SCALARS # VMC
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)
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# Check DMCUpdateAllWithRejection driver using all-particle updates
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qmc_run_and_check(
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short-bccH_1x1x1_ae-dmc-all_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_dmc_all
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qmc_short_vmc_dmc_all.in.xml
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1
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16
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TRUE
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1
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BCC_H_DMC_SCALARS # DMC
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)
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# Deterministic correlated sampling test
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list(APPEND DET_BCC_H_CSVMC_SCALARS "totenergy_A" "-1.5879406376 0.00001")
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list(APPEND DET_BCC_H_CSVMC_SCALARS "totenergy_B" "-1.5845867400 0.00002")
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list(APPEND DET_BCC_H_CSVMC_SCALARS "dtotenergy_AB" "-0.0033713724 0.00002")
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list(APPEND DET_BCC_H_CSVMC_SCALARS "ionion_A" "-0.9628996202 0.0000001")
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list(APPEND DET_BCC_H_CSVMC_SCALARS "ionion_B" "-0.9581655983 0.0000001")
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list(APPEND DET_BCC_H_CSVMC_SCALARS "dionion_AB" "-0.0047340219 0.0000001")
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qmc_run_and_check(
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deterministic-bccH_1x1x1_ae-csvmc-all_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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det_qmc_short_csvmc_all
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det_qmc_short_csvmc_all.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_BCC_H_CSVMC_SCALARS # VMC
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)
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#Now for the correlated sampling tests
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list(APPEND BCC_H_CSVMC_SCALARS "totenergy_A" "-1.83428 0.0002")
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list(APPEND BCC_H_CSVMC_SCALARS "totenergy_B" "-1.83390 0.0002")
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list(APPEND BCC_H_CSVMC_SCALARS "dtotenergy_AB" "-0.000384 0.0001")
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list(APPEND BCC_H_CSVMC_SCALARS "ionion_A" "-0.96289962 0.0000001")
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list(APPEND BCC_H_CSVMC_SCALARS "ionion_B" "-0.95816559 0.0000001")
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list(APPEND BCC_H_CSVMC_SCALARS "dionion_AB" "-0.004734021 0.0000001")
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list(APPEND BCC_H_CSVMC_SCALARS "eeenergy_A" "-0.77607 0.0002")
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list(APPEND BCC_H_CSVMC_SCALARS "eeenergy_B" "-0.77546 0.0002")
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list(APPEND BCC_H_CSVMC_SCALARS "deeenergy_AB" "-0.000603 0.00005")
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# Check CSVMCUpdatePbyP driver using particle-by-particle updates
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qmc_run_and_check(
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short-bccH_1x1x1_ae-csvmc-pbyp-nodrift_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_csvmc_pbyp_nodrift
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qmc_short_csvmc_pbyp_nodrift.in.xml
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16
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1
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TRUE
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0
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BCC_H_CSVMC_SCALARS # VMC
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)
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# Check CSVMCUpdatePbyPWithDrift driver using all-particle updates
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# QMC_RUN_AND_CHECK(short-bccH_1x1x1_ae-csvmc-pbyp_sdj
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# "${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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# qmc_short_csvmc_pbyp
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# qmc_short_csvmc_pbyp.in.xml
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# 16 1
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# TRUE
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# 0 BCC_H_CSVMC_SCALARS # VMC
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# )
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# Check CSVMCUpdateAll driver using all-particle updates
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qmc_run_and_check(
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short-bccH_1x1x1_ae-csvmc-all-nodrift_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_csvmc_all_nodrift
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qmc_short_csvmc_all_nodrift.in.xml
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16
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1
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TRUE
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0
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BCC_H_CSVMC_SCALARS # VMC
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)
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# Check CSVMCUpdateAllWithDrift driver using all-particle updates
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qmc_run_and_check(
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short-bccH_1x1x1_ae-csvmc-all_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_csvmc_all
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qmc_short_csvmc_all.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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BCC_H_CSVMC_SCALARS # VMC
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)
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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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qmc_run_and_check(
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short-bccH_1x1x1_ae-rmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_rmc
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qmc_short_vmc_rmc.in.xml
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1
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16
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TRUE
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1
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BCC_H_RMC_SCALARS #series#
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)
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#check RMC on 4 cores, 4 mpi
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qmc_run_and_check(
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short-bccH_1x1x1_ae-rmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_vmc_rmc
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qmc_short_vmc_rmc.in.xml
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4
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4
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TRUE
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1
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BCC_H_RMC_SCALARS #series#
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)
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# Check CPU time limit
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cpu_limit_run("bccH_1x1x1_ae-rmc-1-1" "${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae" 1 1 120 qmc_cpu_limit_rmc.xml)
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# Plane wave test of bccH (no pp, so faster than typical solids)
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# Reduced number of blocks and samples compared to other short bccH tests
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list(APPEND BCC_H_PW_SCALARS "totenergy" "-1.834032 0.001")
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list(APPEND BCC_H_PW_SCALARS "samples" "96000 0.0")
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# LIST(APPEND BCC_H_PW_SCALARS "flux" "0.0 0.1")
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# No GPU implementation. Would be fast if implemented
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmc_sdj-pw
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_pw
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qmc_short_pw.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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BCC_H_PW_SCALARS # VMC
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)
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmcbatch_sdj-pw
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_batch_pw
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qmc_short_batch_pw.in.xml
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1
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16
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TRUE
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0
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BCC_H_PW_SCALARS # VMC
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)
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmcbatch_sdj-pw
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_batch_pw
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qmc_short_batch_pw.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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BCC_H_PW_SCALARS # VMC
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)
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qmc_run_and_check(
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short-bccH_1x1x1_ae-vmcbatch_sdj-pw
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_short_batch_pw
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qmc_short_batch_pw.in.xml
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4
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4
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TRUE
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0
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BCC_H_PW_SCALARS # VMC
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)
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#
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# Long variants of above, about 1/2 hour with 16 cores
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#
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list(APPEND LONG_BCC_H_SCALARS "totenergy" "-1.834032 0.00001")
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list(APPEND LONG_BCC_H_SCALARS "samples" "921600000 0.0")
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qmc_run_and_check(
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long-bccH_1x1x1_ae-vmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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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_BCC_H_SCALARS # VMC
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)
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# qmc_ref_vmc_dmc series 1 -1.841352 +/- 0.000078
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# qmc_long_vmc_dmc series 1 -1.841204 +/- 0.000285
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list(APPEND LONG_BCC_H_DMC_SCALARS "totenergy" "-1.841204 0.000285")
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qmc_run_and_check(
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long-bccH_1x1x1_ae-dmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_long_vmc_dmc
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qmc_long_vmc_dmc.in.xml
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1
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16
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TRUE
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1
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LONG_BCC_H_DMC_SCALARS # DMC
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)
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list(APPEND LONG_BCC_H_RMC_SCALARS "totenergy" "-1.84150 0.00011")
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list(APPEND LONG_BCC_H_RMC_SCALARS "potential" "-2.01964 0.00072")
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list(APPEND LONG_BCC_H_RMC_SCALARS "potential_pure" "-2.01907 0.00085")
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list(APPEND LONG_BCC_H_RMC_SCALARS "kinetic_mixed" "0.17814 0.00073")
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list(APPEND LONG_BCC_H_RMC_SCALARS "kinetic_pure" "0.17063 0.00086")
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list(APPEND LONG_BCC_H_RMC_SCALARS "eeenergy_mixed" "-0.77991 0.00016")
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list(APPEND LONG_BCC_H_RMC_SCALARS "eeenergy_pure" "-0.78335 0.00019")
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qmc_run_and_check(
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long-bccH_1x1x1_ae-rmc_sdj
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"${qmcpack_SOURCE_DIR}/tests/solids/bccH_1x1x1_ae"
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qmc_long_vmc_rmc
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qmc_long_vmc_rmc.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_BCC_H_RMC_SCALARS # DMC
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)
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